Summary

IMPPAT Phytochemical identifier: IMPHY006823

Phytochemical name: [(1S,2R,6R)-2-[2,6-dihydroxy-4-[6-hydroxy-7-(3-methylbut-2-enyl)-1-benzofuran-2-yl]phenyl]-6-(2,4-dihydroxyphenyl)-4-methylcyclohex-3-en-1-yl]-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]methanone

Synonymous chemical names:
mulberrofuran t

External chemical identifiers:
CID:102375662, ZINC:ZINC000086034679

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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(cc1O)O)C)c1c(O)cc(cc1O)c1oc2c(c1)ccc(c2CC=C(C)C)O)C

InChI:
InChI=1S/C44H44O9/c1-22(2)6-10-29-34(46)15-13-31(42(29)51)43(52)40-32(28-12-9-27(45)21-36(28)48)16-24(5)17-33(40)41-37(49)18-26(19-38(41)50)39-20-25-8-14-35(47)30(44(25)53-39)11-7-23(3)4/h6-9,12-15,17-21,32-33,40,45-51H,10-11,16H2,1-5H3/t32-,33+,40-/m0/s1

InChIKey:
XMXZFZDVDCIFKB-PZZKLQKOSA-N

DeepSMILES:
CC=CCccO)cccc6O))C=O)[C@@H][C@@H]C=CC[C@H]6cccccc6O)))O)))))))C)))ccO)cccc6O)))coccc5)cccc6CC=CC)C)))))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: 1.609

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Chemical structure download