Summary

IMPPAT Phytochemical identifier: IMPHY001698

Phytochemical name: Woodfordin A

Synonymous chemical names:
woodfordin a, woodfordins a

External chemical identifiers:
CID:16130308

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Chemical structure information

SMILES:
O[C@@H]1[C@@H](COC(=O)c2cc(O)c(c(c2)O)O)O[C@H]([C@@H]([C@H]1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1Oc1cc2C(=O)OC[C@H]3O[C@@H](OC(=O)c4cc(O)c(c(c4)O)O)[C@@H]([C@H]([C@@H]3OC(=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)OC(=O)c1cc(O)c(c(c1)O)O

InChI:
InChI=1S/C75H56O48/c76-27-1-18(2-28(77)46(27)90)65(103)112-16-42-55(99)61(118-66(104)19-3-29(78)47(91)30(79)4-19)63(74(115-42)122-69(107)22-9-35(84)50(94)36(85)10-22)121-73(111)26-14-40(89)53(97)58(102)59(26)114-41-15-25-45(57(101)54(41)98)44-24(13-39(88)52(96)56(44)100)72(110)117-60-43(17-113-71(25)109)116-75(123-70(108)23-11-37(86)51(95)38(87)12-23)64(120-68(106)21-7-33(82)49(93)34(83)8-21)62(60)119-67(105)20-5-31(80)48(92)32(81)6-20/h1-15,42-43,55,60-64,74-102H,16-17H2/t42-,43-,55-,60-,61+,62+,63-,64-,74+,75+/m1/s1

InChIKey:
HUDRVRFMJDNTKX-GBDOURBHSA-N

DeepSMILES:
O[C@@H][C@@H]COC=O)cccO)ccc6)O))O))))))))O[C@H][C@@H][C@H]6OC=O)cccO)ccc6)O))O))))))))OC=O)cccO)ccc6OcccC=O)OC[C@H]O[C@@H]OC=O)cccO)ccc6)O))O)))))))[C@@H][C@H][C@@H]6OC=O)cc-c%15cc%19O))O)))cO)ccc6)O))O))))))))OC=O)cccO)ccc6)O))O))))))))OC=O)cccO)ccc6)O))O)))))))))))))))))))O))O))))))))OC=O)cccO)ccc6)O))O

Functional groups:
CO, cC(=O)OC, cC(=O)O[C@@H](C)OC, cO, cOc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OCC1CC(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2Oc2ccc3c(c2)C(=O)OCC2OC(OC(=O)c4ccccc4)C(OC(=O)c4ccccc4)C(OC(=O)c4ccccc4)C2OC(=O)c2ccccc2-3)C(OC(=O)c2ccccc2)O1)c1ccccc1

Scaffold Graph/Node level:
OC(OCC1CC(OC(O)C2CCCCC2)C(OC(O)C2CCCCC2OC2CCC3C(C2)C(O)OCC2OC(OC(O)C4CCCCC4)C(OC(O)C4CCCCC4)C(OC(O)C4CCCCC4)C2OC(O)C2CCCCC23)C(OC(O)C2CCCCC2)O1)C1CCCCC1

Scaffold Graph level:
CC(CCC1CC(CC(C)C2CCCCC2)C(CC(C)C2CCCCC2CC2CCC3C(C2)C(C)CCC2CC(CC(C)C4CCCCC4)C(CC(C)C4CCCCC4)C(CC(C)C4CCCCC4)C2CC(C)C2CCCCC23)C(CC(C)C2CCCCC2)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: 0.83

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Chemical structure download