Summary

IMPPAT Phytochemical identifier: IMPHY007290

Phytochemical name: Obtusifoliol acetate

Synonymous chemical names:
obtusifoliol acetate

External chemical identifiers:
CID:91746820

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Chemical structure information

SMILES:
CC(=O)O[C@H]1CC[C@]2(C([C@@H]1C)CCC1=C2CC[C@]2([C@@]1(C)CC[C@@H]2[C@@H](CCC(=C)C(C)C)C)C)C

InChI:
InChI=1S/C32H52O2/c1-20(2)21(3)10-11-22(4)25-14-18-32(9)28-13-12-26-23(5)29(34-24(6)33)16-17-30(26,7)27(28)15-19-31(25,32)8/h20,22-23,25-26,29H,3,10-19H2,1-2,4-9H3/t22-,23+,25-,26?,29+,30+,31-,32+/m1/s1

InChIKey:
QZHIABMWLYKDJA-JABWFDHASA-N

DeepSMILES:
CC=O)O[C@H]CC[C@]C[C@@H]6C))CCC=C6CC[C@][C@@]6C)CC[C@@H]5[C@@H]CCC=C)CC)C)))))C))))))C)))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC2C3=C(CCC2C1)C1CCCC1CC3

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C3CCCC3CCC21

Scaffold Graph level:
C1CCC2C(C1)CCC1C3CCCC3CCC21

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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: Steroid esters

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Ergostane steroids

NP-Likeness score: 3.159

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Chemical structure download