Summary

IMPPAT Phytochemical identifier: IMPHY008079

Phytochemical name: Geraldol

Synonymous chemical names:
geraldol

External chemical identifiers:
CID:5482101, ChEMBL:CHEMBL509256, ZINC:ZINC000005732763, FDASRS:2KR35TI2XV, SureChEMBL:SCHEMBL620712, MolPort-003-665-810

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Chemical structure information

SMILES:
COc1cc(ccc1O)c1oc2cc(O)ccc2c(=O)c1O

InChI:
InChI=1S/C16H12O6/c1-21-13-6-8(2-5-11(13)18)16-15(20)14(19)10-4-3-9(17)7-12(10)22-16/h2-7,17-18,20H,1H3

InChIKey:
WRFQRUBJBPLPAM-UHFFFAOYSA-N

DeepSMILES:
COcccccc6O))))cocccO)ccc6c=O)c%10O

Functional groups:
c=O, cO, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)oc2ccccc12

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2CCCCC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Flavones

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavonols

NP-Likeness score: 1.21

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Chemical structure download