Summary

IMPPAT Phytochemical identifier: IMPHY000766

Phytochemical name: Assamicain B

Synonymous chemical names:
assamicain a

External chemical identifiers:
CID:467310, ChEMBL:CHEMBL348910, ZINC:ZINC000169372793, SureChEMBL:SCHEMBL5087872

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Chemical structure information

SMILES:
Oc1cc(O)c(c(c1)O)C[C@H]([C@@H](c1c(O)cc(c2c1O[C@@H]([C@@H](C2)OC(=O)c1cc(O)c(c(c1)O)O)c1cc(O)c(c(c1)O)O)O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O

InChI:
InChI=1S/C44H36O22/c45-18-9-21(46)19(22(47)10-18)11-33(64-43(62)16-5-29(54)39(60)30(55)6-16)35(14-1-25(50)37(58)26(51)2-14)36-24(49)13-23(48)20-12-34(65-44(63)17-7-31(56)40(61)32(57)8-17)41(66-42(20)36)15-3-27(52)38(59)28(53)4-15/h1-10,13,33-35,41,45-61H,11-12H2/t33-,34-,35+,41-/m1/s1

InChIKey:
SKYSKYXPHIEIOH-HGFNXMTOSA-N

DeepSMILES:
OcccO)ccc6)O))C[C@H][C@@H]ccO)cccc6O[C@@H][C@@H]C6)OC=O)cccO)ccc6)O))O))))))))cccO)ccc6)O))O)))))))))O)))))cccO)ccc6)O))O))))))OC=O)cccO)ccc6)O))O

Functional groups:
cC(=O)OC, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1Cc2cccc(C(c3ccccc3)C(Cc3ccccc3)OC(=O)c3ccccc3)c2OC1c1ccccc1)c1ccccc1

Scaffold Graph/Node level:
OC(OC1CC2CCCC(C(C3CCCCC3)C(CC3CCCCC3)OC(O)C3CCCCC3)C2OC1C1CCCCC1)C1CCCCC1

Scaffold Graph level:
CC(CC1CC2CCCC(C(C3CCCCC3)C(CC3CCCCC3)CC(C)C3CCCCC3)C2CC1C1CCCCC1)C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Flavans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenolic acids (C6-C1), Flavonoids

NP Classifier Class: Flavan-3-ols, Gallotannins

NP-Likeness score: 1.063

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Chemical structure download