Summary

IMPPAT Phytochemical identifier: IMPHY014153

Phytochemical name: 1,3,5-Trihydroxy-2-(3-methylbut-2-enyl)xanthen-9-one

Synonymous chemical names:
2-(3-methylbut-2-enyl)-1,3,5-trihydroxyxanthone

External chemical identifiers:
CID:9995643, ChEMBL:CHEMBL4203085, ZINC:ZINC000014819720

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Chemical structure information

SMILES:
CC(=CCc1c(O)cc2c(c1O)c(=O)c1c(o2)c(O)ccc1)C

InChI:
InChI=1S/C18H16O5/c1-9(2)6-7-10-13(20)8-14-15(16(10)21)17(22)11-4-3-5-12(19)18(11)23-14/h3-6,8,19-21H,7H2,1-2H3

InChIKey:
XEHWUYVZHDBZHK-UHFFFAOYSA-N

DeepSMILES:
CC=CCccO)cccc6O))c=O)cco6)cO)ccc6))))))))))))))C

Functional groups:
CC=C(C)C, c=O, cO, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c2ccccc2oc2ccccc12

Scaffold Graph/Node level:
OC1C2CCCCC2OC2CCCCC21

Scaffold Graph level:
CC1C2CCCCC2CC2CCCCC21

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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: Shikimates and Phenylpropanoids

NP Classifier Superclass: Xanthones

NP Classifier Class: Plant xanthones

NP-Likeness score: 2.031

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Chemical structure download