Summary

IMPPAT Phytochemical identifier: IMPHY002291

Phytochemical name: Cyclomahogenol

Synonymous chemical names:
cyclomahogenol

External chemical identifiers:
CID:101306792, ZINC:ZINC000255271381

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Chemical structure information

SMILES:
C=C(C(C)C)CC[C@H]([C@H]1[C@@H](O)C[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C)C

InChI:
InChI=1S/C31H52O2/c1-19(2)20(3)9-10-21(4)26-22(32)17-29(8)24-12-11-23-27(5,6)25(33)13-14-30(23)18-31(24,30)16-15-28(26,29)7/h19,21-26,32-33H,3,9-18H2,1-2,4-8H3/t21-,22+,23+,24+,25+,26+,28-,29+,30-,31+/m1/s1

InChIKey:
UGZJUGATSRFPCD-SVHBJQPBSA-N

DeepSMILES:
C=CCC)C))CC[C@H][C@H][C@@H]O)C[C@@][C@]5C)CC[C@][C@H]6CC[C@@H][C@]6C7)CC[C@@H]C6C)C))O)))))))))))))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: Cycloartanols and derivatives

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Cycloartane triterpenoids

NP-Likeness score: 3.309

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Chemical structure download