Summary

IMPPAT Phytochemical identifier: IMPHY008276

Phytochemical name: (1S,19R,20R,35R,37S)-6,7,8,11,12,13,24,25,29,29,30-undecahydroxy-37-methoxy-2,17,21,34,36,38-hexaoxaoctacyclo[17.16.1.120,35.126,30.04,9.010,15.022,27.028,33]octatriaconta-4,6,8,10,12,14,22(27),23,25,

Synonymous chemical names:
helioscopinin a

External chemical identifiers:
CID:132516471

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Chemical structure information

SMILES:
CO[C@H]1[C@@H]2Oc3cc(O)c(c4c3C3C(=CC(=O)C(C3(O)O)(O4)O)O[C@H]1[C@H]1O[C@@H]2COC(=O)c2cc(O)c(c(c2-c2c(C(=O)O1)cc(O)c(c2O)O)O)O)O

InChI:
InChI=1S/C33H26O21/c1-48-27-25-14-6-49-29(43)7-2-9(34)20(38)23(41)16(7)17-8(3-10(35)21(39)24(17)42)30(44)53-31(52-14)28(27)51-13-5-15(37)33(47)32(45,46)19(13)18-12(50-25)4-11(36)22(40)26(18)54-33/h2-5,14,19,25,27-28,31,34-36,38-42,45-47H,6H2,1H3/t14-,19?,25-,27+,28-,31+,33?/m1/s1

InChIKey:
YUUWURQWQJRKSA-AFHVKLHSSA-N

DeepSMILES:
CO[C@H][C@@H]OcccO)ccc6CC=CC=O)CC6O)O))O8)O))))O[C@H]%13[C@H]O[C@@H]%15COC=O)cccO)ccc6-ccC=O)O%16))ccO)cc6O))O)))))))O))O)))))))))))))))))O

Functional groups:
COC, cC(=O)OC, cC(=O)O[C@@H](C)OC, cO, cOC, cOC1(O)C(=O)C=C(OC)CC1(O)O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OCC2OC(OC(=O)c3ccccc3-c3ccccc31)C1CC2Oc2cccc3c2C2CC(O3)C(=O)C=C2O1

Scaffold Graph/Node level:
OC1CC2OC3CC(OC4CCCC5OC1CC2C54)C1COC(O)C2CCCCC2C2CCCCC2C(O)OC3O1

Scaffold Graph level:
CC1CC2CC3CC(CC4CCCC5CC1CC2C54)C1CCC(C)C2CCCCC2C2CCCCC2C(C)CC3C1

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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: 1.897

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Chemical structure download