Summary

IMPPAT Phytochemical identifier: IMPHY008404

Phytochemical name: Mundulone

Synonymous chemical names:
mundulone

External chemical identifiers:
CID:4587968, ChEMBL:CHEMBL465339, SureChEMBL:SCHEMBL3728738

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Chemical structure information

SMILES:
COc1c2C=CC(Oc2ccc1c1coc2c(c1=O)cc1c(c2)OC(C(C1)O)(C)C)(C)C

InChI:
InChI=1S/C26H26O6/c1-25(2)9-8-16-19(31-25)7-6-15(24(16)29-5)18-13-30-21-12-20-14(10-17(21)23(18)28)11-22(27)26(3,4)32-20/h6-10,12-13,22,27H,11H2,1-5H3

InChIKey:
KJTDZAHLWHEULN-UHFFFAOYSA-N

DeepSMILES:
COccC=CCOc6ccc%10ccoccc6=O))cccc6)OCCC6)O))C)C))))))))))))))))C)C

Functional groups:
CO, c=O, cC=CC, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(-c2ccc3c(c2)C=CCO3)coc2cc3c(cc12)CCCO3

Scaffold Graph/Node level:
OC1C(C2CCC3OCCCC3C2)COC2CC3OCCCC3CC21

Scaffold Graph level:
CC1C(C2CCC3CCCCC3C2)CCC2CC3CCCCC3CC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: Isoflavans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Isoflavones

NP-Likeness score: 2.213

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Chemical structure download