Summary

IMPPAT Phytochemical identifier: IMPHY001994

Phytochemical name: Hydrangenol

Synonymous chemical names:
hydrangenol

External chemical identifiers:
CID:119199, ChEMBL:CHEMBL69299, ChEBI:5776, FDASRS:TL8PI7PHV1, SureChEMBL:SCHEMBL12204955, MolPort-028-750-779

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Chemical structure information

SMILES:
Oc1ccc(cc1)C1OC(=O)c2c(C1)cccc2O

InChI:
InChI=1S/C15H12O4/c16-11-6-4-9(5-7-11)13-8-10-2-1-3-12(17)14(10)15(18)19-13/h1-7,13,16-17H,8H2

InChIKey:
DGKDFNDHPXVXHW-UHFFFAOYSA-N

DeepSMILES:
Occcccc6))COC=O)ccC6)cccc6O

Functional groups:
cC(=O)OC, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OC(c2ccccc2)Cc2ccccc21

Scaffold Graph/Node level:
OC1OC(C2CCCCC2)CC2CCCCC21

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzopyrans

ClassyFire Subclass: 2-benzopyrans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Isocoumarins

NP-Likeness score: 1.418

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Chemical structure download