Summary

IMPPAT Phytochemical identifier: IMPHY001702

Phytochemical name: Woodfordin D

Synonymous chemical names:
woodfordin d

External chemical identifiers:
CID:16131182

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Chemical structure information

SMILES:
O=CC1OC(=O)c2cc(O)c(c(c2Oc2cc3C(=O)OCC4OC(C(OC(=O)c5c(Oc6cc7C(=O)OC(C1OC(=O)c1cc(O)c(c(c1)O)O)C(O)COC(=O)c1c(-c7c(c6O)O)c(O)c(c(c1)Oc1c(cc(c(c1O)O)O)C(=O)OC(C(C1OC(=O)c6cc(O)c(c(c6-c6c(C(=O)OCC1O)cc(c(c6O)O)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O)C=O)O)c(O)c(c(c5)O)O)C(C4OC(=O)c1c(-c3c(c2O)O)c(O)c(c(c1)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/C109H76O70/c110-18-55(91(174-96(150)23-1-36(112)64(128)37(113)2-23)89-50(126)20-163-100(154)27-9-44(120)68(132)77(141)58(27)59-28(103(157)172-89)10-45(121)69(133)78(59)142)169-106(160)33-12-47(123)71(135)83(147)86(33)166-52-15-30-62(81(145)75(52)139)63-32-17-54(76(140)82(63)146)168-88-35(14-49(125)73(137)85(88)149)108(162)178-95-94(177-98(152)25-5-40(116)66(130)41(117)6-25)93-57(171-109(95)179-99(153)26-7-42(118)67(131)43(119)8-26)22-165-102(156)31-16-53(74(138)80(144)61(31)60-29(104(158)176-93)11-46(122)70(134)79(60)143)167-87-34(13-48(124)72(136)84(87)148)107(161)170-56(19-111)92(90(173-105(32)159)51(127)21-164-101(30)155)175-97(151)24-3-38(114)65(129)39(115)4-24/h1-19,50-51,55-57,89-95,109,112-149H,20-22H2

InChIKey:
WBSYRVANNCZWSX-UHFFFAOYSA-N

DeepSMILES:
O=CCOC=O)cccO)ccc6OcccC=O)OCCOCCOC=O)ccOcccC=O)OCC%32OC=O)cccO)ccc6)O))O))))))))CO)COC=O)cc-c%11cc%15O))O)))cO)ccc6)Occcccc6O))O))O)))C=O)OCCCOC=O)cccO)ccc6-ccC=O)OCC%15O)))))cccc6O))O))O))))))O))O))))))))OC=O)cccO)ccc6)O))O))))))))C=O)))))))))O))))))))))))))))cO)ccc6)O))O)))))))CC6OC=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=C(OC(COC(=O)c1ccccc1Oc1ccc2c(c1)C(=O)OCCC1OC(=O)c3cc(ccc3-2)Oc2ccccc2C(=O)OC2C(OC(=O)c3ccccc3)OC3COC(=O)c4cc(ccc4-c4ccccc4C(=O)OC3C2OC(=O)c2ccccc2)Oc2ccccc2C(=O)OCC1OC(=O)c1ccccc1)C1CCOC(=O)c2ccccc2-c2ccccc2C(=O)O1)c1ccccc1

Scaffold Graph/Node level:
OC(OC(COC(O)C1CCCCC1OC1CCC2C(C1)C(O)OCCC1OC(O)C3CC(CCC32)OC2CCCCC2C(O)OC2C(OC(O)C3CCCCC3)OC3COC(O)C4CC(CCC4C4CCCCC4C(O)OC3C2OC(O)C2CCCCC2)OC2CCCCC2C(O)OCC1OC(O)C1CCCCC1)C1CCOC(O)C2CCCCC2C2CCCCC2C(O)O1)C1CCCCC1

Scaffold Graph level:
CC(CC(CCC(C)C1CCCCC1CC1CCC2C(C1)C(C)CCCC1CC(C)C3CC(CCC32)CC2CCCCC2C(C)CC2C(CC(C)C3CCCCC3)CC3CCC(C)C4CC(CCC4C4CCCCC4C(C)CC3C2CC(C)C2CCCCC2)CC2CCCCC2C(C)CCC1CC(C)C1CCCCC1)C1CCCC(C)C2CCCCC2C2CCCCC2C(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: 0.737

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Chemical structure download