Summary

IMPPAT Phytochemical identifier: IMPHY015325

Phytochemical name: 3-Acetoxyamorpha-4,7(11)-dien-8-one

Synonymous chemical names:
3-acetoxyamorpha-4,7(11)-dien-8-one

External chemical identifiers:
CID:91747336

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Chemical structure information

SMILES:
CC(=O)OC1CC2[C@H](C)CC(=O)C(=C(C)C)C2C=C1C

InChI:
InChI=1S/C17H24O3/c1-9(2)17-14-6-11(4)16(20-12(5)18)8-13(14)10(3)7-15(17)19/h6,10,13-14,16H,7-8H2,1-5H3/t10-,13?,14?,16?/m1/s1

InChIKey:
HIEJMYXUMUNVKS-ZCVCMULBSA-N

DeepSMILES:
CC=O)OCCC[C@H]C)CC=O)C=CC)C))C6C=C%10C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)CCC2CCC=CC12

Scaffold Graph/Node level:
CC1C(O)CCC2CCCCC21

Scaffold Graph level:
CC1CCC2CCCCC2C1C

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Sesquiterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Cadinane sesquiterpenoids

NP-Likeness score: 2.238

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Chemical structure download