Summary

IMPPAT Phytochemical identifier: IMPHY002284

Phytochemical name: Cyclotrichosantol

Synonymous chemical names:
cyclotrichosantol

External chemical identifiers:
CID:101306800, ZINC:ZINC000255219469

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Chemical structure information

SMILES:
CC[C@@H](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/h21-27,32H,2,8-19H2,1,3-7H3/t21-,22+,23-,24-,25+,26+,27+,28-,29+,30-,31+/m1/s1

InChIKey:
IGSHUKWRIPUVMM-QWGGAANJSA-N

DeepSMILES:
CC[C@@H]C=C)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, 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: 3.456

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Chemical structure download