Summary

IMPPAT Phytochemical identifier: IMPHY002182

Phytochemical name: (2S,3R,5R,9R,10R,13R,14S,17S)-17-[(2R,3R,5R)-2,3-dihydroxy-5-(2-hydroxyethyl)-6-methylheptan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

Synonymous chemical names:
amarasterone b

External chemical identifiers:
CID:101297612, ZINC:ZINC000255286625

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Chemical structure information

SMILES:
OCC[C@@H](C(C)C)C[C@H]([C@@]([C@H]1CC[C@@]2([C@]1(C)CC[C@H]1C2=CC(=O)[C@H]2[C@]1(C)C[C@H](O)[C@@H](C2)O)O)(O)C)O

InChI:
InChI=1S/C29H48O7/c1-16(2)17(8-11-30)12-25(34)28(5,35)24-7-10-29(36)19-13-21(31)20-14-22(32)23(33)15-26(20,3)18(19)6-9-27(24,29)4/h13,16-18,20,22-25,30,32-36H,6-12,14-15H2,1-5H3/t17?,18-,20-,22+,23-,24-,25+,26+,27+,28+,29+/m0/s1

InChIKey:
ZAZAHHNLVSCQOT-AOEYYGOVSA-N

DeepSMILES:
OCC[C@@H]CC)C))C[C@H][C@@][C@H]CC[C@@][C@]5C)CC[C@H]C6=CC=O)[C@H][C@]6C)C[C@H]O)[C@@H]C6)O)))))))))))))O)))))O)C))O

Functional groups:
CC(C)=CC(C)=O, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C2C3CCCC3CCC2C2CCCCC12

Scaffold Graph/Node level:
OC1CC2C3CCCC3CCC2C2CCCCC12

Scaffold Graph level:
CC1CC2C3CCCC3CCC2C2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Steroids and steroid derivatives

ClassyFire Subclass: Stigmastanes and derivatives

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Ecdysteroids

NP-Likeness score: 3.577

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Chemical structure download