Summary

IMPPAT Phytochemical identifier: IMPHY004689

Phytochemical name: 9,19-Cyclolanost-24-en-3-ol, acetate, (3beta)-

Synonymous chemical names:
cycloartenol-3-acetate, cycloartenyl acetate

External chemical identifiers:
CID:518616, SureChEMBL:SCHEMBL8283291

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Chemical structure information

SMILES:
CC(=CCCC(C1CCC2(C1(C)CCC13C2CCC2C3(C1)CCC(C2(C)C)OC(=O)C)C)C)C

InChI:
InChI=1S/C32H52O2/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/h10,22,24-27H,9,11-20H2,1-8H3

InChIKey:
PQNTWKDHNSWVPU-UHFFFAOYSA-N

DeepSMILES:
CC=CCCCCCCCC5C)CCCC6CCCC6C7)CCCC6C)C))OC=O)C)))))))))))))))C)))))C)))))C

Functional groups:
CC=C(C)C, COC(C)=O

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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: 3.181

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Chemical structure download