Summary

IMPPAT Phytochemical identifier: IMPHY011550

Phytochemical name: 6-(3,3-Dimethylallyl)-1,5-dihydroxyxanthone

Synonymous chemical names:
6-(3-methyl-2-butenyl)-1,5-dihydroxyxanthone, calophyllin b, guanandin

External chemical identifiers:
CID:5281624, ChEBI:3327, ZINC:ZINC000005854725

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Chemical structure information

SMILES:
CC(=CCc1ccc2c(c1O)oc1c(c2=O)c(O)ccc1)C

InChI:
InChI=1S/C18H16O4/c1-10(2)6-7-11-8-9-12-17(21)15-13(19)4-3-5-14(15)22-18(12)16(11)20/h3-6,8-9,19-20H,7H2,1-2H3

InChIKey:
APHJPNXEBUUMKB-UHFFFAOYSA-N

DeepSMILES:
CC=CCcccccc6O))occc6=O))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: 1.729

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Chemical structure download