Summary

IMPPAT Phytochemical identifier: IMPHY008591

Phytochemical name: Malabathrin D

Synonymous chemical names:
malabathrin d

External chemical identifiers:
CID:101099430

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Chemical structure information

SMILES:
COC(=O)c1cc(O)c(c(c1Oc1cc2C(=O)O[C@H]3[C@H](OC(=O)c4cc(O)c(c(c4Oc4cc5C(=O)O[C@H]6[C@@H](O[C@H]7[C@H]([C@@H]6OC(=O)c6c(-c5c(c4O)O)c(O)c(c(c6)O)O)OC(=O)c4cc(O)c(c(c4-c4c(C(=O)OC7)cc(c(c4O)O)O)O)O)OC(=O)c4cc(O)c(c(c4)O)O)O)O)[C@@H](COC(=O)c4cc(O)c(c(c4)O)O)O[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)O)O

InChI:
InChI=1S/C90H62O57/c1-133-81(125)27-12-39(101)58(110)68(120)70(27)136-41-14-25-49(66(118)60(41)112)48-24(11-38(100)57(109)65(48)117)85(129)144-76-75(143-86(25)130)73(43(16-134-78(122)18-2-29(91)51(103)30(92)3-18)138-89(76)146-79(123)19-4-31(93)52(104)32(94)5-19)141-88(132)28-13-40(102)59(111)69(121)71(28)137-42-15-26-50(67(119)61(42)113)47-23(10-37(99)56(108)64(47)116)84(128)142-74-72-44(139-90(77(74)145-87(26)131)147-80(124)20-6-33(95)53(105)34(96)7-20)17-135-82(126)21-8-35(97)54(106)62(114)45(21)46-22(83(127)140-72)9-36(98)55(107)63(46)115/h2-15,43-44,72-77,89-121H,16-17H2,1H3/t43-,44-,72-,73-,74+,75+,76-,77-,89+,90+/m1/s1

InChIKey:
JCMYUBOYYXHSQF-JIJLVTKQSA-N

DeepSMILES:
COC=O)cccO)ccc6OcccC=O)O[C@H][C@H]OC=O)cccO)ccc6OcccC=O)O[C@H][C@@H]O[C@H][C@H][C@@H]6OC=O)cc-c%14cc%18O))O)))cO)ccc6)O))O))))))))OC=O)cccO)ccc6-ccC=O)OC%15)))cccc6O))O))O))))))O))O))))))))))OC=O)cccO)ccc6)O))O))))))))))))))))O))O)))))))[C@@H]COC=O)cccO)ccc6)O))O))))))))O[C@H][C@@H]6OC=O)cc-c%14cc%18O))O)))cO)ccc6)O))O))))))))OC=O)cccO)ccc6)O))O)))))))))))))))))))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(OCC1OC(OC(=O)c2ccccc2)C2OC(=O)c3ccccc3-c3ccc(Oc4ccccc4)cc3C(=O)OC2C1OC(=O)c1ccccc1Oc1ccc2c(c1)C(=O)OC1C(OC(=O)c3ccccc3)OC3COC(=O)c4ccccc4-c4ccccc4C(=O)OC3C1OC(=O)c1ccccc1-2)c1ccccc1

Scaffold Graph/Node level:
OC(OCC1OC(OC(O)C2CCCCC2)C2OC(O)C3CCCCC3C3CCC(OC4CCCCC4)CC3C(O)OC2C1OC(O)C1CCCCC1OC1CCC2C(C1)C(O)OC1C(OC(O)C3CCCCC3)OC3COC(O)C4CCCCC4C4CCCCC4C(O)OC3C1OC(O)C1CCCCC12)C1CCCCC1

Scaffold Graph level:
CC(CCC1CC(CC(C)C2CCCCC2)C2CC(C)C3CCCCC3C3CCC(CC4CCCCC4)CC3C(C)CC2C1CC(C)C1CCCCC1CC1CCC2C(C1)C(C)CC1C(CC(C)C3CCCCC3)CC3CCC(C)C4CCCCC4C4CCCCC4C(C)CC3C1CC(C)C1CCCCC12)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: 0.623

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Chemical structure download