Summary

IMPPAT Phytochemical identifier: IMPHY001301

Phytochemical name: 4-Hydroxymellein

Synonymous chemical names:
4-hydroxymellein

External chemical identifiers:
CID:44445003, ChEMBL:CHEMBL253573

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Chemical structure information

SMILES:
C[C@H]1OC(=O)c2c(C1O)cccc2O

InChI:
InChI=1S/C10H10O4/c1-5-9(12)6-3-2-4-7(11)8(6)10(13)14-5/h2-5,9,11-12H,1H3/t5-,9?/m1/s1

InChIKey:
STSOHAOGZMLWFR-RRPHZQQHSA-N

DeepSMILES:
C[C@H]OC=O)ccC6O))cccc6O

Functional groups:
CO, cC(=O)OC, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OCCc2ccccc21

Scaffold Graph/Node level:
OC1OCCC2CCCCC21

Scaffold Graph level:
CC1CCCC2CCCCC12

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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: 2.078

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Chemical structure download