Summary

IMPPAT Phytochemical identifier: IMPHY007865

Phytochemical name: Cyclofuntumienol

Synonymous chemical names:
cyclofuntumienol

External chemical identifiers:
CID:101614311, ZINC:ZINC000255199424

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Chemical structure information

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

InChI:
InChI=1S/C31H52O/c1-8-23(20(2)3)10-9-21(4)24-13-15-29(7)27-12-11-25-22(5)26(32)14-16-30(25)19-31(27,30)18-17-28(24,29)6/h8,20-22,24-27,32H,9-19H2,1-7H3/b23-8-/t21-,22+,24-,25+,26+,27+,28-,29+,30-,31+/m1/s1

InChIKey:
BHLIFYSVSGTVMZ-MDSWOMCASA-N

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

Functional groups:
C/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: 3.512

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Chemical structure download