Summary

IMPPAT Phytochemical identifier: IMPHY009182

Phytochemical name: Rugosin D

Synonymous chemical names:
rugosin d

External chemical identifiers:
CID:16129626, ChEMBL:CHEMBL454004, ChEBI:8911

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Chemical structure information

SMILES:
Oc1cc(C(=O)O[C@@H]2O[C@@H]3COC(=O)c4cc(O)c(c(c4-c4c(C(=O)O[C@H]3[C@@H]([C@H]2OC(=O)c2cc(O)c(c(c2)O)O)OC(=O)c2cc(O)c(c(c2)O)O)cc(O)c(c4O)O)O)O)c(c(c1O)O)Oc1cc2C(=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

InChI:
InChI=1S/C82H58O52/c83-28-1-18(2-29(84)49(28)97)71(112)129-67-65-43(125-81(133-75(116)22-9-36(91)53(101)37(92)10-22)69(67)131-73(114)20-5-32(87)51(99)33(88)6-20)17-123-77(118)26-15-42(58(106)62(110)48(26)47-25(79(120)127-65)13-40(95)56(104)61(47)109)124-64-27(14-41(96)57(105)63(64)111)80(121)134-82-70(132-74(115)21-7-34(89)52(100)35(90)8-21)68(130-72(113)19-3-30(85)50(98)31(86)4-19)66-44(126-82)16-122-76(117)23-11-38(93)54(102)59(107)45(23)46-24(78(119)128-66)12-39(94)55(103)60(46)108/h1-15,43-44,65-70,81-111H,16-17H2/t43-,44-,65-,66-,67+,68+,69-,70-,81+,82+/m1/s1

InChIKey:
LELFYNPFJFAEND-YLVKXZTISA-N

DeepSMILES:
OcccC=O)O[C@@H]O[C@@H]COC=O)cccO)ccc6-ccC=O)O[C@H]%15[C@@H][C@H]%19OC=O)cccO)ccc6)O))O))))))))OC=O)cccO)ccc6)O))O)))))))))))ccO)cc6O))O)))))))O))O)))))))))))))ccc6O))O))OcccC=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

Functional groups:
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(OC1OC2COC(=O)c3cc(Oc4ccccc4C(=O)OC4OC5COC(=O)c6ccccc6-c6ccccc6C(=O)OC5C(OC(=O)c5ccccc5)C4OC(=O)c4ccccc4)ccc3-c3ccccc3C(=O)OC2C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1)c1ccccc1

Scaffold Graph/Node level:
OC(OC1OC2COC(O)C3CC(OC4CCCCC4C(O)OC4OC5COC(O)C6CCCCC6C6CCCCC6C(O)OC5C(OC(O)C5CCCCC5)C4OC(O)C4CCCCC4)CCC3C3CCCCC3C(O)OC2C(OC(O)C2CCCCC2)C1OC(O)C1CCCCC1)C1CCCCC1

Scaffold Graph level:
CC(CC1CC2CCC(C)C3CC(CC4CCCCC4C(C)CC4CC5CCC(C)C6CCCCC6C6CCCCC6C(C)CC5C(CC(C)C5CCCCC5)C4CC(C)C4CCCCC4)CCC3C3CCCCC3C(C)CC2C(CC(C)C2CCCCC2)C1CC(C)C1CCCCC1)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: 0.621

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Chemical structure download