Summary

IMPPAT Phytochemical identifier: IMPHY004834

Phytochemical name: Mahuannin D

Synonymous chemical names:
mahuannin d

External chemical identifiers:
CID:442687, ZINC:ZINC000004098618, SureChEMBL:SCHEMBL4742863

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Chemical structure information

SMILES:
Oc1ccc(cc1)[C@H]1Oc2c(C[C@H]1O)c(O)cc1c2[C@H]2C[C@@](O1)(Oc1c2c(O)cc(c1)O)c1ccc(cc1)O

InChI:
InChI=1S/C30H24O9/c31-16-5-1-14(2-6-16)28-23(36)11-19-21(34)12-25-27(29(19)37-28)20-13-30(39-25,15-3-7-17(32)8-4-15)38-24-10-18(33)9-22(35)26(20)24/h1-10,12,20,23,28,31-36H,11,13H2/t20-,23+,28+,30-/m0/s1

InChIKey:
BHGCRZWUKWPRDM-JAPFCTHZSA-N

DeepSMILES:
Occcccc6))[C@H]OccC[C@H]6O)))cO)ccc6[C@H]C[C@@]O6)Occ6cO)ccc6)O)))))))cccccc6))O

Functional groups:
CO, cO, cOC, cO[C@](c)(C)Oc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(C2CCc3ccc4c(c3O2)C2CC(c3ccccc3)(Oc3ccccc32)O4)cc1

Scaffold Graph/Node level:
C1CCC(C2CCC3CCC4OC5(C6CCCCC6)CC(C6CCCCC6O5)C4C3O2)CC1

Scaffold Graph level:
C1CCC(C2CCC3CCC4CC5(C6CCCCC6)CC6CCCCC6C(C5)C4C3C2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Biflavonoids and polyflavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Proanthocyanins

NP-Likeness score: 1.983

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Chemical structure download