Summary

IMPPAT Phytochemical identifier: IMPHY014288

Phytochemical name: 23-Acetylalismol B;23-O-Acetylalisol B;Alisol B monoacetate;Alisol B acetate

Synonymous chemical names:
alisol b monoacetate

External chemical identifiers:
CID:14036809, SureChEMBL:SCHEMBL22853923

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Chemical structure information

SMILES:
CC(=O)OC(C1OC1(C)C)CC(C1=C2CC(O)C3C(C2(CC1)C)(C)CCC1C3(C)CCC(=O)C1(C)C)C

InChI:
InChI=1S/C32H50O5/c1-18(16-23(36-19(2)33)27-29(5,6)37-27)20-10-14-31(8)21(20)17-22(34)26-30(7)13-12-25(35)28(3,4)24(30)11-15-32(26,31)9/h18,22-24,26-27,34H,10-17H2,1-9H3

InChIKey:
NLOAQXKIIGTTRE-UHFFFAOYSA-N

DeepSMILES:
CC=O)OCCOC3C)C))))CCC=CCCO)CCC6CC9))C))C)CCCC6C)CCC=O)C6C)C)))))))))))))))C

Functional groups:
CC(C)=C(C)C, CC(C)=O, CC1OC1(C)C, CO, COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2C(CCC3C4CCC(CCCC5CO5)=C4CCC23)C1

Scaffold Graph/Node level:
OC1CCC2C(CCC3C4CCC(CCCC5CO5)C4CCC23)C1

Scaffold Graph level:
CC1CCC2C(CCC3C4CCC(CCCC5CC5)C4CCC23)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Triterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Dammarane and Protostane triterpenoids, Fusidane triterpenoids

NP-Likeness score: 3.287

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Chemical structure download