Summary

IMPPAT Phytochemical identifier: IMPHY008231

Phytochemical name: Graveolide

Synonymous chemical names:
graveolide

External chemical identifiers:
CID:11043090, ChEMBL:CHEMBL1911138, ChEBI:69338, ZINC:ZINC000031165899, MolPort-001-742-423

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Chemical structure information

SMILES:
C=C1C(=O)O[C@@H]2[C@@H]1C[C@]1(C)C(=O)CC[C@H]1[C@@H](C2)C

InChI:
InChI=1S/C15H20O3/c1-8-6-12-10(9(2)14(17)18-12)7-15(3)11(8)4-5-13(15)16/h8,10-12H,2,4-7H2,1,3H3/t8-,10-,11+,12+,15+/m1/s1

InChIKey:
DCKYPAZZUYXYTC-SCGWIAOYSA-N

DeepSMILES:
C=CC=O)O[C@@H][C@@H]5C[C@]C)C=O)CC[C@H]5[C@@H]C%10)C

Functional groups:
C=C1CCOC1=O, CC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OC2CCC3CCC(=O)C3CC12

Scaffold Graph/Node level:
CC1C(O)OC2CCC3CCC(O)C3CC21

Scaffold Graph level:
CC1CC2CCC3CCC(C)C3CC2C1C

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Pseudoguaiane sesquiterpenoids

NP-Likeness score: 3.313

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Chemical structure download