Summary

IMPPAT Phytochemical identifier: IMPHY013868

Phytochemical name: Goniodiol 7-acetate

Synonymous chemical names:
goniodiol monoacetate

External chemical identifiers:
CID:126414, ChEMBL:CHEMBL454527, ZINC:ZINC000005166315, MolPort-039-142-010

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Chemical structure information

SMILES:
CC(=O)O[C@H]([C@@H](c1ccccc1)O)[C@H]1CC=CC(=O)O1

InChI:
InChI=1S/C15H16O5/c1-10(16)19-15(12-8-5-9-13(17)20-12)14(18)11-6-3-2-4-7-11/h2-7,9,12,14-15,18H,8H2,1H3/t12-,14-,15+/m1/s1

InChIKey:
ZBNYDADZMLZTAX-YUELXQCFSA-N

DeepSMILES:
CC=O)O[C@H][C@@H]cccccc6))))))O))[C@H]CC=CC=O)O6

Functional groups:
CC(=O)OC, CO, O=C1C=CCCO1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CCC(CCc2ccccc2)O1

Scaffold Graph/Node level:
OC1CCCC(CCC2CCCCC2)O1

Scaffold Graph level:
CC1CCCC(CCC2CCCCC2)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Pyrans

ClassyFire Subclass: Pyranones and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Styrylpyrones

NP Classifier Class: Kavalactones and derivatives

NP-Likeness score: 2.14

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Chemical structure download