Summary

IMPPAT Phytochemical identifier: IMPHY007497

Phytochemical name: Laevigatin C

Synonymous chemical names:
laevigatin c

External chemical identifiers:
CID:16169194

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Chemical structure information

SMILES:
OC[C@H]1O[C@H](OC(=O)c2cc(O)c(c(c2Oc2cc(cc(c2O)O)C(=O)O[C@H]2O[C@@H]3COC(=O)c4cc(O)c(c(c4-c4c(C(=O)O[C@H]3[C@H]3[C@H]2OC(=O)c2cc(O)c(c(c2-c2c(C(=O)O3)cc(c(c2O)O)O)O)O)cc(O)c(c4O)O)O)O)O)O)[C@H]2[C@H]([C@@H]1O)OC(=O)c1cc(O)c(c(c1-c1c(C(=O)O2)cc(O)c(c1O)O)O)O

InChI:
InChI=1S/C68H48O44/c69-10-29-45(86)55-57(109-64(99)17-7-25(75)42(83)50(91)35(17)33-15(62(97)107-55)5-23(73)40(81)48(33)89)67(104-29)112-66(101)19-9-27(77)44(85)52(93)53(19)103-28-2-12(1-20(70)37(28)78)59(94)111-68-58-56(108-63(98)16-6-24(74)41(82)49(90)34(16)36-18(65(100)110-58)8-26(76)43(84)51(36)92)54-30(105-68)11-102-60(95)13-3-21(71)38(79)46(87)31(13)32-14(61(96)106-54)4-22(72)39(80)47(32)88/h1-9,29-30,45,54-58,67-93H,10-11H2/t29-,30-,45-,54-,55+,56+,57-,58-,67-,68-/m1/s1

InChIKey:
JTLKOBJLOBOCLO-CMZHIDETSA-N

DeepSMILES:
OC[C@H]O[C@H]OC=O)cccO)ccc6Occcccc6O))O)))C=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-ccC=O)O%14))cccc6O))O))O))))))O))O))))))))))))ccO)cc6O))O)))))))O))O))))))))))))))))))O))O)))))))[C@H][C@H][C@@H]6O))OC=O)cccO)ccc6-ccC=O)O%14))ccO)cc6O))O)))))))O))O

Functional groups:
CO, 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)c3ccccc3-c3ccccc3C(=O)OC2C2OC(=O)c3ccccc3-c3ccccc3C(=O)OC12)c1cccc(Oc2ccccc2C(=O)OC2OCCC3OC(=O)c4ccccc4-c4ccccc4C(=O)OC32)c1

Scaffold Graph/Node level:
OC(OC1OC2COC(O)C3CCCCC3C3CCCCC3C(O)OC2C2OC(O)C3CCCCC3C3CCCCC3C(O)OC12)C1CCCC(OC2CCCCC2C(O)OC2OCCC3OC(O)C4CCCCC4C4CCCCC4C(O)OC32)C1

Scaffold Graph level:
CC(CC1CC2CCC(C)C3CCCCC3C3CCCCC3C(C)CC2C2CC(C)C3CCCCC3C3CCCCC3C(C)CC12)C1CCCC(CC2CCCCC2C(C)CC2CCCC3CC(C)C4CCCCC4C4CCCCC4C(C)CC23)C1

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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: 0.83

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Chemical structure download