Summary

IMPPAT Phytochemical identifier: IMPHY014480

Phytochemical name: [2,4-Dihydroxy-6-(11-hydroxy-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl)-2-methylheptan-3-yl] acetate

Synonymous chemical names:
alisol a monoacetate

External chemical identifiers:
CID:74344393

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Chemical structure information

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

InChI:
InChI=1S/C32H52O6/c1-18(16-23(35)27(29(5,6)37)38-19(2)33)20-10-14-31(8)21(20)17-22(34)26-30(7)13-12-25(36)28(3,4)24(30)11-15-32(26,31)9/h18,22-24,26-27,34-35,37H,10-17H2,1-9H3

InChIKey:
WXHUQVMHWUQNTG-UHFFFAOYSA-N

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

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

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Molecular scaffolds

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

Scaffold Graph/Node level:
OC1CCC2C(CCC3C4CCCC4CCC23)C1

Scaffold Graph level:
CC1CCC2C(CCC3C4CCCC4CCC23)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: 3.16

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Chemical structure download