Summary

IMPPAT Phytochemical identifier: IMPHY012417

Phytochemical name: Goniodiol

Synonymous chemical names:
goniodiol

External chemical identifiers:
CID:180702, ChEMBL:CHEMBL490371, ZINC:ZINC000006116424, SureChEMBL:SCHEMBL2329557, MolPort-039-338-422

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Chemical structure information

SMILES:
O=C1C=CC[C@@H](O1)[C@@H]([C@@H](c1ccccc1)O)O

InChI:
InChI=1S/C13H14O4/c14-11-8-4-7-10(17-11)13(16)12(15)9-5-2-1-3-6-9/h1-6,8,10,12-13,15-16H,7H2/t10-,12-,13+/m1/s1

InChIKey:
RTNQVKQMVIXUPZ-RTXFEEFZSA-N

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

Functional groups:
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: 2.153

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Chemical structure download