Summary

IMPPAT Phytochemical identifier: IMPHY006398

Phytochemical name: 1,3,6-Trihydroxy-2,5-bis(3-methyl-2-butenyl)-7-methoxyxanthone

Synonymous chemical names:
1,3,6-trihydroxy-7-methoxy- 2-5-bis(3-methyl-2-butenyl)xanthone, 1,3,6-trihydroxy-7-methoxy-2,5-bis-(3-methyl-2-butenyl)xanthone

External chemical identifiers:
CID:54557004, ZINC:ZINC000014727626

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Chemical structure information

SMILES:
COc1cc2c(=O)c3c(oc2c(c1O)CC=C(C)C)cc(c(c3O)CC=C(C)C)O

InChI:
InChI=1S/C24H26O6/c1-12(2)6-8-14-17(25)11-18-20(22(14)27)23(28)16-10-19(29-5)21(26)15(24(16)30-18)9-7-13(3)4/h6-7,10-11,25-27H,8-9H2,1-5H3

InChIKey:
ZNWIPEDYTLRLNK-UHFFFAOYSA-N

DeepSMILES:
COcccc=O)ccoc6cc%10O))CC=CC)C)))))))cccc6O))CC=CC)C)))))O

Functional groups:
CC=C(C)C, c=O, cO, cOC, 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: 1.728

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Chemical structure download