Summary

IMPPAT Phytochemical identifier: IMPHY010598

Phytochemical name: Cycloartanyl acetate

Synonymous chemical names:
cycloartanol acetate, cycloartanyl acetate

External chemical identifiers:
CID:14060398, ZINC:ZINC000034215715

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Chemical structure information

SMILES:
CC(CCC[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](C2(C)C)OC(=O)C)C)C)C

InChI:
InChI=1S/C32H54O2/c1-21(2)10-9-11-22(3)24-14-16-30(8)26-13-12-25-28(5,6)27(34-23(4)33)15-17-31(25)20-32(26,31)19-18-29(24,30)7/h21-22,24-27H,9-20H2,1-8H3/t22-,24-,25+,26+,27+,29-,30+,31-,32+/m1/s1

InChIKey:
RRIPWSLJXZPRIU-OSWLCJEWSA-N

DeepSMILES:
CCCCC[C@H][C@H]CC[C@@][C@]5C)CC[C@][C@H]6CC[C@@H][C@]6C7)CC[C@@H]C6C)C))OC=O)C)))))))))))))))C)))))C)))))C

Functional groups:
CC(=O)OC

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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: 2.812

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Chemical structure download