Summary

IMPPAT Phytochemical identifier: IMPHY008589

Phytochemical name: Malabathrin C

Synonymous chemical names:
malabathrin c

External chemical identifiers:
CID:101630632

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Chemical structure information

SMILES:
O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(c(c3-c3c(C(=O)O[C@H]2[C@H]2[C@H]1OC(=O)c1cc(Oc4c(cc(c(c4O)O)O)C(=O)O[C@@H]4[C@@H](COC(=O)c5cc(O)c(c(c5)O)O)O[C@H]([C@H]5[C@H]4OC(=O)c4cc(O)c(c(c4-c4c(C(=O)O5)cc(c(c4O)O)O)O)O)OC(=O)c4cc(O)c(c(c4)O)O)c(c(c1-c1c(C(=O)O2)cc(c(c1O)O)O)O)O)cc(O)c(c3O)O)O)O

InChI:
InChI=1S/C75H52O48/c76-23-1-14(2-24(77)42(23)86)65(102)112-13-35-60(62-64(75(116-35)123-66(103)15-3-25(78)43(87)26(79)4-15)122-71(108)20-9-31(84)47(91)54(98)39(20)38-18(70(107)120-62)7-29(82)46(90)53(38)97)118-73(110)22-10-32(85)49(93)57(101)58(22)114-33-11-21-41(56(100)50(33)94)40-19(8-30(83)48(92)55(40)99)69(106)119-61-59-34(115-74(111)63(61)121-72(21)109)12-113-67(104)16-5-27(80)44(88)51(95)36(16)37-17(68(105)117-59)6-28(81)45(89)52(37)96/h1-11,34-35,59-64,74-101,111H,12-13H2/t34-,35-,59-,60-,61+,62+,63-,64-,74-,75+/m1/s1

InChIKey:
FLJWXYDFHCAOOP-QWHYFGCJSA-N

DeepSMILES:
O[C@@H]O[C@@H]COC=O)cccO)ccc6-ccC=O)O[C@H]%15[C@H][C@H]%19OC=O)cccOcccccc6O))O))O)))C=O)O[C@@H][C@@H]COC=O)cccO)ccc6)O))O))))))))O[C@H][C@H][C@H]6OC=O)cccO)ccc6-ccC=O)O%14))cccc6O))O))O))))))O))O)))))))))OC=O)cccO)ccc6)O))O))))))))))))))))ccc6-ccC=O)O%14))cccc6O))O))O))))))O))O))))))))))))ccO)cc6O))O)))))))O))O

Functional groups:
CO[C@H](C)O, 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-c3ccccc3C(=O)OC2C1OC(=O)c1ccccc1Oc1ccc2c(c1)C(=O)OC1COC3COC(=O)c4ccccc4-c4ccccc4C(=O)OC3C1OC(=O)c1ccccc1-2)c1ccccc1

Scaffold Graph/Node level:
OC(OCC1OC(OC(O)C2CCCCC2)C2OC(O)C3CCCCC3C3CCCCC3C(O)OC2C1OC(O)C1CCCCC1OC1CCC2C(C1)C(O)OC1COC3COC(O)C4CCCCC4C4CCCCC4C(O)OC3C1OC(O)C1CCCCC12)C1CCCCC1

Scaffold Graph level:
CC(CCC1CC(CC(C)C2CCCCC2)C2CC(C)C3CCCCC3C3CCCCC3C(C)CC2C1CC(C)C1CCCCC1CC1CCC2C(C1)C(C)CC1CCC3CCC(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: 0.819

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Chemical structure download