Summary

IMPPAT Phytochemical identifier: IMPHY010468

Phytochemical name: Woodfruticosin

Synonymous chemical names:
woodfordin c

External chemical identifiers:
CID:16131173

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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)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/C75H52O48/c76-13-38-62(119-66(103)16-1-25(77)44(88)26(78)2-16)61-35(87)14-112-69(106)19-7-31(83)47(91)53(97)40(19)43-22(72(109)118-61)12-37(52(96)56(43)100)115-60-24(10-34(86)50(94)58(60)102)74(111)122-65-64(121-67(104)17-3-27(79)45(89)28(80)4-17)63-39(117-75(65)123-68(105)18-5-29(81)46(90)30(82)6-18)15-113-70(107)21-11-36(114-59-23(73(110)116-38)9-33(85)49(93)57(59)101)51(95)55(99)42(21)41-20(71(108)120-63)8-32(84)48(92)54(41)98/h1-13,35,38-39,61-65,75,77-102H,14-15H2

InChIKey:
WDXFHUYTXOHJHZ-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)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(OC1COC(=O)c2ccccc2Oc2ccc3c(c2)C(=O)OCC2OC(OC(=O)c4ccccc4)C(OC(=O)c4ccccc4Oc4ccc5c(c4)C(=O)OC1CCOC(=O)c1ccccc1-5)C(OC(=O)c1ccccc1)C2OC(=O)c1ccccc1-3)c1ccccc1

Scaffold Graph/Node level:
OC(OC1COC(O)C2CCCCC2OC2CCC3C(C2)C(O)OCC2OC(OC(O)C4CCCCC4)C(OC(O)C4CCCCC4OC4CCC5C(C4)C(O)OC1CCOC(O)C1CCCCC15)C(OC(O)C1CCCCC1)C2OC(O)C1CCCCC13)C1CCCCC1

Scaffold Graph level:
CC(CC1CCC(C)C2CCCCC2CC2CCC3C(C2)C(C)CCC2CC(CC(C)C4CCCCC4)C(CC(C)C4CCCCC4CC4CCC5C(C4)C(C)CC1CCCC(C)C1CCCCC15)C(CC(C)C1CCCCC1)C2CC(C)C1CCCCC13)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: 0.786

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Chemical structure download