Summary

IMPPAT Phytochemical identifier: IMPHY004355

Phytochemical name: 1-(2,4-Dihydroxyphenyl)-17-(6-hydroxy-1-benzofuran-2-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9,11,13(21),14,16,18-nonaene-5,10,15-triol

Synonymous chemical names:
mulberrofuran p

External chemical identifiers:
CID:5319932, SureChEMBL:SCHEMBL15400820

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Chemical structure information

SMILES:
Oc1ccc(c(c1)O)C12Oc3cc(cc(c3-c3c2c(-c2c(O1)cc(O)cc2)c(c(c3)C)O)O)c1oc2c(c1)ccc(c2)O

InChI:
InChI=1S/C34H22O9/c1-15-8-22-30-25(39)9-17(26-10-16-2-3-19(36)13-27(16)41-26)11-29(30)43-34(23-7-5-18(35)12-24(23)38)32(22)31(33(15)40)21-6-4-20(37)14-28(21)42-34/h2-14,35-40H,1H3

InChIKey:
WZXFDNVWWQJWRC-UHFFFAOYSA-N

DeepSMILES:
Occcccc6)O))COcccccc6-cc%10c-ccO%14)ccO)cc6))))))ccc6)C))O))))))O)))coccc5)cccc6)O

Functional groups:
cO, cOC(c)(c)Oc, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(C23Oc4ccccc4-c4cccc(c42)-c2ccc(-c4cc5ccccc5o4)cc2O3)cc1

Scaffold Graph/Node level:
C1CCC(C23OC4CCCCC4C4CCCC(C5CCC(C6CC7CCCCC7O6)CC5O2)C43)CC1

Scaffold Graph level:
C1CCC(C23CC4CCCCC4C4CCCC(C5CCC(C6CC7CCCCC7C6)CC5C2)C43)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: 2-arylbenzofuran flavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: 2-arylbenzofurans

NP-Likeness score: 1.357

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Chemical structure download