WHC is still in active development. Read this to understand our approach.
depiction of YDOTUXAWKBPQJW-UHFFFAOYSA-N.svg
isomerdesign

12′-Hydroxy-2′-methy...

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drugmap

alpha-ergocryptine

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Data

InChI: InChI=1S/C32H41N5O5/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20/h6,8-9,13,15,17-18,20,24-26,33,41H,7,10-12,14,16H2,1-5H3,(H,34,38)

Synonyms: EINECS 208-121-2, alpha-Ergokryptine, Ergocryptine-alpha, NSC 169479, BRN 0078810, 12'-hydroxy-2'-(1-methylethyl)-5'alpha-(2-methylpropyl)ergotaman-3',6',18-trione,Ergocryptine, YDOTUXAWKBPQJW-NSLWYYNWSA-N, CHEMBL1403281, 12'-Hydroxy-5'alpha-isobutyl-2'-isopropylergotaman-3',6',18-trione,(6aR,9R)-N-[(2R,5S,10aS,10bS)-10b-Hydroxy-5-(2-methylpropyl)-3,6-dioxo-2-(propan-2-yl)octahydro-8H-[1,3]oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl]-7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinoline-9-carboxamide, 12'-hydroxy-5'alpha-(2-methylpropyl)-3',6',18-trioxo-2'-(propan-2-yl)ergotaman, 511-09-1, CHEBI:10276, UNII-6WFB60157B,(5′α)-12′-Hydroxy-2′-methyl-5′-(2-methylpropyl)-3′,6′,18-trioxo-2′-(propan-2-yl)ergotaman,12′-Hydroxy-2′-methyl-5′α-(2-methylpropyl)-3′,6′,18-trioxo-2′-(propan-2-yl)ergotaman, alpha-Ergocryptine, 12'-Hydroxy-2'-(1-methylethyl)-5'-alpha-(2-methylpropyl)ergotaman-3',6',18-trione, 6WFB60157B

Estimated data

Solubility: -4.361 (log(S) in mol/L prediction using SolTranNet)

Blood Brain Barrier Permeability: Yes (prediction using frontiersin.org)

Addictivity Prediction: 8.8% (prediction based on www.mdpi.com)

Similarities

The following is a set of comparisons to understand the properties of this compound. This is still higly experimental and is still under active development. Please refer to our series of blog posts to fully understand our approach and its limitations. This information is for informational purposes only and should not be construed as medical advice.