Summary

IMPPAT Phytochemical identifier: IMPHY001707

Phytochemical name: Woodfordin B

Synonymous chemical names:
woodfordin b, woodfordins b

External chemical identifiers:
CID:16130309

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Chemical structure information

SMILES:
O=CC(C(C1OC(=O)c2cc(-c3c(C(=O)OCC1O)cc(c(c3O)O)O)c(c(c2O)O)O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1Oc1cc2C(=O)OCC3OC(OC(=O)c4cc(O)c(c(c4)O)O)C(C(C3OC(=O)c3c(-c2c(c1O)O)c(O)c(c(c3)O)O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)O)O

InChI:
InChI=1S/C75H54O48/c76-14-40(62(119-66(104)17-1-27(77)47(91)28(78)2-17)61-38(88)15-113-70(108)22-10-35(85)51(95)55(99)42(22)21-9-25(73(111)118-61)46(90)58(102)45(21)89)116-74(112)26-12-37(87)53(97)59(103)60(26)115-39-13-24-44(57(101)54(39)98)43-23(11-36(86)52(96)56(43)100)72(110)120-63-41(16-114-71(24)109)117-75(123-69(107)20-7-33(83)50(94)34(84)8-20)65(122-68(106)19-5-31(81)49(93)32(82)6-19)64(63)121-67(105)18-3-29(79)48(92)30(80)4-18/h1-14,38,40-41,61-65,75,77-103H,15-16H2

InChIKey:
PWJROHFKBLXARN-UHFFFAOYSA-N

DeepSMILES:
O=CCCCOC=O)ccc-ccC=O)OCC%12O)))))cccc6O))O))O)))))ccc6O))O))O))))))))OC=O)cccO)ccc6)O))O))))))))OC=O)cccO)ccc6OcccC=O)OCCOCOC=O)cccO)ccc6)O))O)))))))CCC6OC=O)cc-c%15cc%19O))O)))cO)ccc6)O))O))))))))OC=O)cccO)ccc6)O))O))))))))OC=O)cccO)ccc6)O))O)))))))))))))))))))O))O

Functional groups:
CC=O, CO, cC(=O)OC, cC(=O)OC(C)OC, cO, cOc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OC(C(COC(=O)c2ccccc2Oc2ccc3c(c2)C(=O)OCC2OC(OC(=O)c4ccccc4)C(OC(=O)c4ccccc4)C(OC(=O)c4ccccc4)C2OC(=O)c2ccccc2-3)OC(=O)c2ccccc2)CCOC(=O)c2ccccc2-c2cccc1c2

Scaffold Graph/Node level:
OC1OC(C(COC(O)C2CCCCC2OC2CCC3C(C2)C(O)OCC2OC(OC(O)C4CCCCC4)C(OC(O)C4CCCCC4)C(OC(O)C4CCCCC4)C2OC(O)C2CCCCC23)OC(O)C2CCCCC2)CCOC(O)C2CCCCC2C2CCCC1C2

Scaffold Graph level:
CC(CC(CCC(C)C1CCCCC1CC1CCC2C(C1)C(C)CCC1CC(CC(C)C3CCCCC3)C(CC(C)C3CCCCC3)C(CC(C)C3CCCCC3)C1CC(C)C1CCCCC12)C1CCCC(C)C2CCCCC2C2CCCC(C2)C(C)C1)C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Tannins

ClassyFire Subclass: Hydrolyzable tannins

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenolic acids (C6-C1)

NP Classifier Class: Gallotannins

NP-Likeness score: 0.958

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Chemical structure download