Summary

IMPPAT Phytochemical identifier: IMPHY002270

Phytochemical name: Unii-R8BU9J2rpe

Synonymous chemical names:
mulberrofuran s

External chemical identifiers:
CID:101421537, ZINC:ZINC000086034654

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Chemical structure information

SMILES:
Oc1ccc(c(c1)O)C1=C2C(=C[C@@]3([C@H]([C@H]2c2ccc(cc2O3)O)O)C)c2c(O1)cc(cc2O)c1oc2c(c1)ccc(c2)O

InChI:
InChI=1S/C34H24O9/c1-34-14-22-29-24(39)8-16(25-9-15-2-3-18(36)12-26(15)41-25)10-28(29)42-32(20-6-4-17(35)11-23(20)38)30(22)31(33(34)40)21-7-5-19(37)13-27(21)43-34/h2-14,31,33,35-40H,1H3/t31-,33-,34+/m0/s1

InChIKey:
MINVTMPFZNRNNP-FZCBKRAZSA-N

DeepSMILES:
Occcccc6)O))C=CC=C[C@@][C@H][C@H]6cccccc6O%10)))O))))))O))C)))ccO6)cccc6O)))coccc5)cccc6)O

Functional groups:
CO, cC1=C(C)C(=CC)ccO1, cO, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2C(=C(c3ccccc3)Oc3cc(-c4cc5ccccc5o4)ccc32)C2CC1Oc1ccccc12

Scaffold Graph/Node level:
C1CCC(C2OC3CC(C4CC5CCCCC5O4)CCC3C3CC4CC(C5CCCCC5O4)C32)CC1

Scaffold Graph level:
C1CCC(C2CC3CC(C4CC5CCCCC5C4)CCC3C3CC4CC5CCCCC5C(C4)C23)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: Stilbenoids, Isoflavonoids, Flavonoids

NP Classifier Class: 2-arylbenzofurans, Chalcones, Oligomeric stibenes

NP-Likeness score: 1.17

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Chemical structure download