Summary

IMPPAT Phytochemical identifier: IMPHY003169

Phytochemical name: (2R,3S,5S,8R,9S,10S,13S,17R)-17-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-2,3-diol

Synonymous chemical names:
6-deoxocastasterone

External chemical identifiers:
CID:23724594

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Chemical structure information

SMILES:
O[C@H]([C@H]([C@H]1CCC2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)C[C@@H](O)[C@H](C2)O)C)[C@@H]([C@H](C(C)C)C)O

InChI:
InChI=1S/C28H50O4/c1-15(2)16(3)25(31)26(32)17(4)20-9-10-21-19-8-7-18-13-23(29)24(30)14-28(18,6)22(19)11-12-27(20,21)5/h15-26,29-32H,7-14H2,1-6H3/t16-,17-,18-,19-,20+,21?,22-,23-,24+,25+,26+,27+,28-/m0/s1

InChIKey:
VXBLCLVRWCLEOX-GSAYFKJJSA-N

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

Functional groups:
CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC2C(C1)CCC1C3CCCC3CCC21

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C3CCCC3CCC21

Scaffold Graph level:
C1CCC2C(C1)CCC1C3CCCC3CCC21

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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: Bile acids, alcohols and derivatives

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Cholestane steroids

NP-Likeness score: 2.631

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Chemical structure download