Summary

IMPPAT Phytochemical identifier: IMPHY004411

Phytochemical name: Mulberrofuran Q

Synonymous chemical names:
mulberrofuran q, mulberrofurans q

External chemical identifiers:
CID:5319933, SureChEMBL:SCHEMBL16558857

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Chemical structure information

SMILES:
Oc1ccc(c(c1)O)C12Oc3cc(cc(c3C3C2(O1)C1CC(C3=O)(C)Oc2c1ccc(c2)O)O)c1oc2c(c1)ccc(c2)O

InChI:
InChI=1S/C34H24O10/c1-32-14-22(20-6-4-19(37)13-27(20)42-32)33-30(31(32)40)29-24(39)8-16(25-9-15-2-3-18(36)12-26(15)41-25)10-28(29)43-34(33,44-33)21-7-5-17(35)11-23(21)38/h2-13,22,30,35-39H,14H2,1H3

InChIKey:
MSVXRBNAPJJEDX-UHFFFAOYSA-N

DeepSMILES:
Occcccc6)O))COcccccc6CC%10O%11)CCCC6=O))C)Occ6cccc6)O)))))))))))))O)))coccc5)cccc6)O

Functional groups:
CC(C)=O, cO, cOC, cOC1(c)OC1(C)C, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C2CC(c3ccccc3O2)C23OC2(c2ccccc2)Oc2cc(-c4cc5ccccc5o4)ccc2C13

Scaffold Graph/Node level:
OC1C2CC(C3CCCCC3O2)C23OC2(C2CCCCC2)OC2CC(C4CC5CCCCC5O4)CCC2C13

Scaffold Graph level:
CC1C2CC3CCCCC3C(C2)C23CC2(C2CCCCC2)CC2CC(C4CC5CCCCC5C4)CCC2C13

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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: Stilbenoids, Isoflavonoids, Flavonoids

NP Classifier Class: 2-arylbenzofurans, Chalcones, Monomeric stilbenes

NP-Likeness score: 1.915

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Chemical structure download