Summary

IMPPAT Phytochemical identifier: IMPHY010759

Phytochemical name: Tannin B

Synonymous chemical names:
tannin b

Chemical structure information

SMILES:
Oc1cc(O)c2c(c1)O[C@@H]([C@@H]([C@H]2c1c(O)cc2c(c1O)[C@@H]1c3c(O[C@](O2)([C@@H]1O)c1ccc(c(c1)O)O)cc(c1c3O[C@H](c2ccc(c(c2)O)O)[C@@H]([C@H]1c1c(O)cc(c2c1O[C@@H]([C@@H](C2)O)c1ccc(c(c1)O)O)O)O)O)O)c1ccc(c(c1)O)O

InChI:
InChI=1S/C60H48O24/c61-23-13-34(71)42-39(14-23)80-55(20-2-6-26(63)31(68)10-20)52(77)48(42)43-36(73)17-40-46(51(43)76)50-47-41(84-60(83-40,59(50)79)22-4-8-28(65)33(70)12-22)18-37(74)45-49(53(78)56(82-58(45)47)21-3-7-27(64)32(69)11-21)44-35(72)16-29(66)24-15-38(75)54(81-57(24)44)19-1-5-25(62)30(67)9-19/h1-14,16-18,38,48-50,52-56,59,61-79H,15H2/t38-,48-,49+,50-,52-,53-,54-,55-,56-,59-,60+/m1/s1

InChIKey:
VFVVDFLDUBZQGX-RRHNGELWSA-N

DeepSMILES:
OcccO)ccc6)O[C@@H][C@@H][C@H]6ccO)cccc6O))[C@@H]ccO[C@]O8)[C@@H]6O))cccccc6)O))O)))))))cccc6O[C@H]cccccc6)O))O)))))[C@@H][C@H]6ccO)cccc6O[C@@H][C@@H]C6)O))cccccc6)O))O)))))))))O))))))O))))))O))))))))))))O))cccccc6)O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(C2CC(c3ccc4c(c3)C3CC(c5ccccc5)(O4)Oc4ccc5c(c43)OC(c3ccccc3)CC5c3cccc4c3OC(c3ccccc3)CC4)c3ccccc3O2)cc1

Scaffold Graph/Node level:
C1CCC(C2CC(C3CCC4OC5(C6CCCCC6)CC(C4C3)C3C(CCC4C(C6CCCC7CCC(C8CCCCC8)OC76)CC(C6CCCCC6)OC43)O5)C3CCCCC3O2)CC1

Scaffold Graph level:
C1CCC(C2CC3CCCCC3C(C3CCC4CC5(C6CCCCC6)CC6CCC7C(C8CCCC9CCC(C%10CCCCC%10)CC98)CC(C8CCCCC8)CC7C6C(C5)C4C3)C2)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: 1.477

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Chemical structure download