Summary

IMPPAT Phytochemical identifier: IMPHY005129

Phytochemical name: Roxburghiadiol A

Synonymous chemical names:
roxburghiadiol a, roxburghiadiol b

External chemical identifiers:
CID:175940, ZINC:ZINC000005358721

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Chemical structure information

SMILES:
O[C@H]1CC[C@]23[C@H](C1)[C@@H](O)C[C@@H]1[C@@]3(C2)CC[C@]2([C@@]1(C)CC[C@@H]2[C@@H](CCC(=C)C(C)C)C)C

InChI:
InChI=1S/C29H48O2/c1-18(2)19(3)7-8-20(4)22-10-11-27(6)25-16-24(31)23-15-21(30)9-12-28(23)17-29(25,28)14-13-26(22,27)5/h18,20-25,30-31H,3,7-17H2,1-2,4-6H3/t20-,21+,22-,23-,24+,25+,26-,27+,28-,29+/m1/s1

InChIKey:
FLFAKBJFVNSCHC-HFOFPBCXSA-N

DeepSMILES:
O[C@H]CC[C@@][C@H]C6)[C@@H]O)C[C@@H][C@@]6C7)CC[C@][C@@]6C)CC[C@@H]5[C@@H]CCC=C)CC)C)))))C))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CC2CCC34CC35CCCCC5CCC4C2C1

Scaffold Graph/Node level:
C1CC2CCC34CC35CCCCC5CCC4C2C1

Scaffold Graph level:
C1CC2CCC34CC35CCCCC5CCC4C2C1

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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: Ergostane steroids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids, Triterpenoids

NP Classifier Class: Cholestane steroids, Cycloartane triterpenoids, Ergostane steroids

NP-Likeness score: 3.543

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Chemical structure download