Summary

IMPPAT Phytochemical identifier: IMPHY000694

Phytochemical name: [(1S,2R,6R)-2-[2,6-dihydroxy-4-(6-hydroxy-1-benzofuran-2-yl)phenyl]-6-(4-hydroxyphenyl)-4-methylcyclohex-3-en-1-yl]-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]methanone

Synonymous chemical names:
mulberrofuran e

External chemical identifiers:
CID:100930829, ZINC:ZINC000086034599

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Chemical structure information

SMILES:
CC(=CCc1c(O)ccc(c1O)C(=O)[C@@H]1[C@@H](C=C(C[C@H]1c1ccc(cc1)O)C)c1c(O)cc(cc1O)c1oc2c(c1)ccc(c2)O)C

InChI:
InChI=1S/C39H36O8/c1-20(2)4-11-27-31(42)13-12-28(38(27)45)39(46)36-29(22-5-8-25(40)9-6-22)14-21(3)15-30(36)37-32(43)16-24(17-33(37)44)34-18-23-7-10-26(41)19-35(23)47-34/h4-10,12-13,15-19,29-30,36,40-45H,11,14H2,1-3H3/t29-,30+,36-/m0/s1

InChIKey:
RQIKMRKKKIMUNB-BLBFUMABSA-N

DeepSMILES:
CC=CCccO)cccc6O))C=O)[C@@H][C@@H]C=CC[C@H]6cccccc6))O)))))))C)))ccO)cccc6O)))coccc5)cccc6)O))))))))))))))))))))))C

Functional groups:
CC(C)=CC, CC=C(C)C, cC(C)=O, cO, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(c1ccccc1)C1C(c2ccc(-c3cc4ccccc4o3)cc2)C=CCC1c1ccccc1

Scaffold Graph/Node level:
OC(C1CCCCC1)C1C(C2CCCCC2)CCCC1C1CCC(C2CC3CCCCC3O2)CC1

Scaffold Graph level:
CC(C1CCCCC1)C1C(C2CCCCC2)CCCC1C1CCC(C2CC3CCCCC3C2)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, Flavonoids

NP Classifier Class: 2-arylbenzofurans, Chalcones

NP-Likeness score: 1.595

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Chemical structure download