Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID018234

Phytochemical name: 9H-Xanthen-9-one, 4-(3-furanyl)-3,8-dihydroxy-1-methoxy-

Synonymous chemical names:
9H-Xanthen-9-one, 4-(3-furanyl)-3,8-dihydroxy-1-methoxy-

External chemical identifiers:
CID:CID_5379008, FDASRS:K2PMZ8NK2D

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Chemical structure information

SMILES:
COc1cc(O)c(c2c1c(=O)c1c(o2)cccc1O)c1cocc1

InChI:
InChI=1S/C18H12O6/c1-22-13-7-11(20)14(9-5-6-23-8-9)18-16(13)17(21)15-10(19)3-2-4-12(15)24-18/h2-8,19-20H,1H3

InChIKey:
VXQWXISKYPXRLQ-UHFFFAOYSA-N

DeepSMILES:
COcccO)ccc6c=O)cco6)cccc6O))))))))))ccocc5

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c2ccccc2oc2c(-c3ccoc3)cccc12

Scaffold Graph/Node level:
OC1C2CCCCC2OC2C(C3CCOC3)CCCC12

Scaffold Graph level:
CC1C2CCCCC2CC2C(C3CCCC3)CCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzopyrans

ClassyFire Subclass: 1-benzopyrans

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Xanthones

NP Classifier Class: Methyl xanthones

NP-Likeness score: 1.431

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Chemical structure download