Tretinoin

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Isotretinoin

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Alitretinoin

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Tretinoin

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Alitretinoin

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Alitretinoin

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Alitretinoin

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Alitretinoin

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Alitretinoin

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SMILES:CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(=O)O

InChI:InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)

InChI key:SHGAZHPCJJPHSC-UHFFFAOYSA-N

Sinónimos: All trans-Retinoic acid, Acnavit [Denmark], Acide retinoique (French) (DSL), All Trans Retinoic Acid, Retisol-A, Retin-A, All-trans Retinoic Acid, Decutan (TN), Teriosal, Salt, Tretinoin Zinc, all-trans-Tretinoin,Isotretinoin, Tretinoin [USAN:INN:BAN], Retinoate, Tretinoina, Avita Gel, All-trans-b-Retinoic acid, Tretinoino, trans-Retinoic acid, Stieva-A, Tretinoinum, Cordes vas, Aberela [Norway], Isotretinoino, Ro 43780, Oratane (TN), Tretinoin/All-Trans Retinoic Acid,13-cis-retinoic acid, Acid, all-trans-Retinoic, Ro 1-5488, Sotret, 13-RA, AGN100335, Claravis, Tri-Luma, 9-trans-retinoic acid, Sodium Salt, Tretinoin, Acid, Vitamin A, Avita (TN), Isotane (TN), Sotret (TN), Vitinoin, 13-cis-Vitamin A acid, TRETINON,CRA, UCSD, Clarus (TN), A-Vitaminsyre [Denmark],Tretinoin, Roacutan, Tretinoin liposome, Tretinoin (JAN/USP/INN), 3,7-Dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8-nonatetraenoic acid, 3,7-Dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)2-cis-4-trans-6-trans-8-trans-nonatetraenoic acid, Roaccutane (TN), Beta-all-trans-Retinoic acid, Atra-IV, BML2-E05, Tretinoin Potassium Salt, Panretyn, Potassium Salt, Tretinoin, Amnesteem, all-trans-Vitamin A acid, Aberela (TN), Roaccutan, Isotretinoin Zinc Salt, 13-cis-Isomer, Acid, beta-all-trans-Retinoic, B-Retinoic acid, Ro-4-3780, Absorica, BML2-E07, Stieva-A (TN), Retionic acid, Acnavit, All-trans-beta-Retinoic acid, Tretinoin 01% cream or placebo, R 2625, Tretinoino [INN-Spanish], Vitamin A acid, all-trans-, A-Acido (Argentina), Alltrans-retinoic acid, Tretinoine [INN-French], Tretin M,Retinoic acid, Trans-Retinoicacid, 13-cis-Retinoic acid, All-trans-Tretinoin, Neovitamin A acid, UNII-EH28UP18IF, 13-cis retinoic acid, Retinoic acid, all-trans-(8CI), AGN 192013, Zinc Salt, Tretinoin, All-trans-Retinoic acid, Trans Retinoic Acid, Renova, Dermairol, Renova (TN), Retin A (TN), Tretinoine (French) (EINECS), LGD 100057, Vitamin A acid, Aknefug, Vesanoid (TN), Vesanoid, Beta-Ra, beta-Retinoic acid, Claravi (TN), Avitoin, Avitoin [Norway], beta-Ra, Salt, Tretinoin Sodium, HSDB 3929, CIP-Isotretinoin, Solage, Acid A Vit (Belgium, Netherlands), Salt, Tretinoin Potassium, Eudyna, RETINOIC ACID, ALL TRANS, Tretinoinum [INN-Latin], Ro 4-3780, Atragen, Effederm, (2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid, 9(Z)-Retinoic acid, tretinoin, ALRT 1057, isotretinoino, Airol, Aknoten, Nexret, Isotretinoin (USP), Tretinoin (TN), Beta all trans Retinoic Acid, Vitamin A1 acid, all-trans-, all-trans-Vitamin A1 acid,Accutane, Tretinoin Zinc Salt, Vesnaroid, All-trans-Vitamin A acid, Aberel, 13-cis RA, Panretin Gel, Retacnyl, Isotrex, all-trans-Retinoic acid, Ro-43780, 302-79-4, Ro 4 3780,13-cis-Retinoic acid, Cordes VAS [Germany], all-(E)-Retinoic acid, Effederm [France], (2Z,4E6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoic acid, R 3255, Retinoic acid, all-trans-, Retinova, Isotretinoino [INN-Spanish], A-Vitaminsyre, Tretinoin Sodium Salt, Isotane, Isotretinoin Zinc Salt, 13 cis Isomer, Roaccutane, Izotek (TN), (7E,9E,11E,13Z)-retinoic acid, Epi-aberel, REA, AT-RA, Isotretinoin [USAN:INN:BAN], ATRA, Amnesteem (TN), Betarretin, Retin-A (TN), Isotretinoine [INN-French], Aberela, All-trans-Vitamin A1 acid, Atralin, 15-Apo-beta-caroten-15-oic acid, Isotretinoinum, All-(E)-Retinoic acid, Beta-Retinoic acid, Retin-A Micro, Acid, Retinoic, Retin A, CCRIS 4286, Lsotretinoin, [3H]Retinoic acid, Vesanoid, Airol, Renova, Atralin, Retin-A, Avita, Tretinoin, Tretinoine, Isotretinoinum [INN-Latin], Tretinoina [INN-Spanish], Accutane Roche, 9-cis-RA, ISOTRETINON, Acid, trans-Retinoic, Stieva-a Forte, Accutane (TN), BAL4079, PDT-002-002, Isotretinoine

Similitudes

Poder identificar moléculas similares a la que estudiamos puede permitir inferir algunas de sus propiedades. Hay varias formas de medir la similitud entre moléculas, por su estructura, efectos, interacciones farmacológicas, etc. A continuación, puedes encontrar moléculas similares según varios criterios y herramientas que desarrollamos. Para comprender las limitaciones de estas comparaciones, es crucial referirse siempre a la metodología utilizada para medir esas similitudes.Ten en cuenta: Esta información se proporciona únicamente con fines informativos y no debe interpretarse como asesoramiento médico.

Para medir la similitud estructural, utilizamos el método de Mol2vec Mol2Vec, que es una red neuronal que procesa moléculas y las transforma en puntos en el espacio, de modo que las moléculas con subestructuras químicamente relacionadas se transforman en puntos cercanos en el espacio.

Propiedades de la molécula

Utilizando el modelo de KGPT Aprendizaje Profundo, predecimos varias propiedades de la molécula. Las predicciones se agrupan según el conjunto de datos que se utilizó para obtener esas predicciones. Junto con cada predicción, proporcionamos un gráfico que muestra la distribución de los valores predichos en el conjunto de datos de entrenamiento/prueba/validación. Esto da una estimación de la confiabilidad del modelo.

Description: A dataset focused on predicting the inhibitory effects of molecules on the enzyme beta-secretase 1 (BACE1). BACE1 inhibition is a potential target for Alzheimer's disease treatment.
Class
TrainValTest
2.88-3.70-1.36
Description: A dataset providing insights on the ability of molecules to penetrate the blood-brain barrier. Crucial for understanding the potential of molecules as central nervous system drugs.
p_np
TrainValTest
-2.24-3.290.40
Description: This dataset deals with the FDA approval status and clinical trial toxicity of molecules. Important for understanding the safety and regulatory status of compounds.
CT_TOX
TrainValTest
-0.49-0.78-0.91
FDA_APPROVED
TrainValTest
0.53-1.27-0.50
Description: A dataset that predicts the solubility of molecules in water. Solubility is an essential property influencing bioavailability and the potential formulation of a drug.
logSolubilitylog(mol/L)
-1.58
TrainValTest
Description: This dataset is centered on predicting the free energy when a molecule is dissolved in water. The energy changes can affect molecular interactions in biological systems.
freesolvkcal/mol
-0.68
TrainValTest
Description: A dataset predicting the lipophilicity of molecules. Lipophilicity is a crucial factor affecting the distribution, metabolism, and excretion of drugs in the body.
lipoAlogP
-0.28
TrainValTest
Description: This dataset gives insights into the metabolic stability of molecules. High metabolic stability often results in a longer half-life, influencing drug dosage and frequency.
low
TrainValTest
-0.17-3.50-2.88
high
TrainValTest
0.72-3.55-0.49
27 entries
12 entries
617 entries

Perspectivas avanzadas

En lo siguiente, proporcionamos un análisis más avanzado sobre las interacciones de una molécula con el metabolismo humano, sitios de acoplamiento, etc.

Interacción de esta molécula con el metabolismo

Utilizamos un modelo de Aprendizaje Profundo para predecir las interacciones de esta molécula con el metabolismo. Consulta la fuente para entender la metodología.

Reacciones que metabolizan esta molécula
Glycosylation 5848
Enzimas: UDP-glucuronosyltransferase 1-10
Oxygenation 1451
Enzimas: Cytochrome P450 4A11
Reagents

Metabolite: InChI=1S/C20H28...

Glycosylation 5848
Enzimas: UDP-glucuronosyltransferase 1-10
Reagents

Metabolite: InChI=1S/C9H14N...

Oxygenation 1451
Enzimas: Cytochrome P450 4A11
Reagents

Metabolite: InChI=1S/C20H28...

Glycine conjugation BTMR1325
Enzimas: 2.3.1.13
Reagents

Metabolite: InChI=1S/C22H31...

O-Glucuronidation of aliphatic acid BTMR0167
Enzimas: 2.4.1.17
Reagents

Metabolite: InChI=1S/C26H36...

Carnitine conjugation BTMR1324
Enzimas: 2.3.1.7
Reagents

Metabolite: InChI=1S/C27H41...

Hydroxylation of alicyclic secondary carbon BTMR1068
Reagents

Metabolite: InChI=1S/C20H28...

Hydroxylation of alicyclic secondary carbon BTMR1068
Reagents

Metabolite: InChI=1S/C20H28...

Hydroxylation of alicyclic secondary carbon BTMR1068
Reagents

Metabolite: InChI=1S/C20H28...

Epoxidation of alkene BTMR0109
Reagents

Metabolite: InChI=1S/C20H28...

Epoxidation of alkene BTMR0109
Reagents

Metabolite: InChI=1S/C20H28...

Epoxidation of alkene BTMR0109
Reagents

Metabolite: InChI=1S/C20H28...

Epoxidation of alkene BTMR0109
Reagents

Metabolite: InChI=1S/C20H28...

Epoxidation of alkene BTMR0110
Reagents

Metabolite: InChI=1S/C20H28...

Hydroxylation of methyl carbon adjacent to aliphatic ring BTMR0054
Reagents

Metabolite: InChI=1S/C20H28...

Hydroxylation of methyl carbon adjacent to aliphatic ring BTMR0054
Reagents

Metabolite: InChI=1S/C20H28...

Reduction of alpha,beta-unsaturated carbon-carbon double bond adjacent to electron withdrawing group BTMR1209
Enzimas: 1.6.99.1
Reagents

Metabolite: InChI=1S/C20H30...

Reacciones que el metabolismo produce a partir de esta molécula
Dehydrogenation from CyProduct BTMR1338
Enzimas: Retinal dehydrogenase 1
Dehydrogenation from CyProduct BTMR1338
Enzimas: Retinal dehydrogenase 1
Products

Metabolite: InChI=1S/C20H28...

Dehydrogenation from CyProduct BTMR1338
Enzimas: Retinal dehydrogenase 1
Dehydrogenation from CyProduct BTMR1338
Enzimas: Retinal dehydrogenase 1
Products

Metabolite: InChI=1S/H2O/h1...

Dehydrogenation from CyProduct BTMR1338
Enzimas: Retinal dehydrogenase 1
Products

Metabolite: InChI=1S/H2O/h1...

Dehydrogenation from CyProduct BTMR1338
Enzimas: Retinal dehydrogenase 1
Products

Metabolite: InChI=1S/C20H28...

Dehydrogenation from CyProduct BTMR1338
Enzimas: Retinal dehydrogenase 1
Products

Metabolite: InChI=1S/C20H28...

Hydrolysis of carboxylic acid ester BTMR0143
Enzimas: 3.1.1.1