Summary

IMPPAT Phytochemical identifier: IMPHY010827

Phytochemical name: Chebulinic acid

Synonymous chemical names:
chebulinic acid, chebulinic-acid

External chemical identifiers:
CID:72284, ChEBI:3584, ZINC:ZINC000195763592

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Chemical structure information

SMILES:
OC(=O)C[C@@H]1C(=O)O[C@@H]2[C@@H](COC(=O)c3cc(O)c(c(c3)O)O)O[C@H]([C@@H]([C@H]2OC(=O)c2cc(O)c(c(c2)O)O)OC(=O)c2c3[C@H]1[C@H](O)C(=O)Oc3c(c(c2)O)O)OC(=O)c1cc(O)c(c(c1)O)O

InChI:
InChI=1S/C41H32O27/c42-15-1-10(2-16(43)26(15)51)35(56)62-9-22-31-33(66-36(57)11-3-17(44)27(52)18(45)4-11)34(41(63-22)68-37(58)12-5-19(46)28(53)20(47)6-12)67-38(59)13-7-21(48)29(54)32-25(13)24(30(55)40(61)65-32)14(8-23(49)50)39(60)64-31/h1-7,14,22,24,30-31,33-34,41-48,51-55H,8-9H2,(H,49,50)/t14-,22+,24-,30-,31+,33-,34+,41-/m0/s1

InChIKey:
YGVHOSGNOYKRIH-FJPMMHPYSA-N

DeepSMILES:
OC=O)C[C@@H]C=O)O[C@@H][C@@H]COC=O)cccO)ccc6)O))O))))))))O[C@H][C@@H][C@H]6OC=O)cccO)ccc6)O))O))))))))OC=O)cc[C@H]%13[C@H]O)C=O)Oc6ccc%10)O))O))))))))))))OC=O)cccO)ccc6)O))O

Functional groups:
CC(=O)O, CC(=O)OC, CO, cC(=O)OC, cC(=O)O[C@@H](C)OC, cO, cOC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2CC(=O)OC3C(COC(=O)c4ccccc4)OC(OC(=O)c4ccccc4)C(OC(=O)c4cccc(c42)O1)C3OC(=O)c1ccccc1

Scaffold Graph/Node level:
OC1CC2CC(O)OC3C(COC(O)C4CCCCC4)OC(OC(O)C4CCCCC4)C(OC(O)C4CCCC(O1)C24)C3OC(O)C1CCCCC1

Scaffold Graph level:
CC1CC2CCCC3C(C)CC4C(CC(C)C5CCCCC5)CC(CCC(C)C5CCCCC5)C(CC(C)CC(C1)C23)C4CC(C)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: 1.296

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Chemical structure download