Summary

IMPPAT Phytochemical identifier: IMPHY003139

Phytochemical name: Terchebin

Synonymous chemical names:
terchebin

External chemical identifiers:
CID:3084341, ChEMBL:CHEMBL525928

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Chemical structure information

SMILES:
O=C(c1cc(O)c(c(c1)O)O)OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(c(c2)O)O)[C@H]2[C@H]([C@@H]1OC(=O)C1=CC(=O)C(C3([C@@H]1c1c(C(=O)O2)cc(c(c1O3)O)O)O)(O)O)OC(=O)c1cc(O)c(c(c1)O)O

InChI:
InChI=1S/C41H30O27/c42-15-1-10(2-16(43)26(15)50)34(54)62-9-22-30-32(65-35(55)11-3-17(44)27(51)18(45)4-11)33(39(63-22)67-36(56)12-5-19(46)28(52)20(47)6-12)66-37(57)13-7-21(48)29(53)31-24(13)25-14(38(58)64-30)8-23(49)40(59,60)41(25,61)68-31/h1-8,22,25,30,32-33,39,42-48,50-53,59-61H,9H2/t22-,25+,30-,32+,33-,39+,41?/m1/s1

InChIKey:
NUPTUAXNMUIMFS-MIHIQLSESA-N

DeepSMILES:
O=CcccO)ccc6)O))O)))))OC[C@H]O[C@@H]OC=O)cccO)ccc6)O))O)))))))[C@H][C@H][C@@H]6OC=O)C=CC=O)CC[C@@H]6ccC=O)O%15))cccc6O9))O))O))))))O))O)O))))))))OC=O)cccO)ccc6)O))O

Functional groups:
cC(=O)OC, cC(=O)O[C@@H](C)OC, cO, cOC1(O)CC(C(=O)OC)=CC(=O)C1(O)O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C2C(=O)OC3C(COC(=O)c4ccccc4)OC(OC(=O)c4ccccc4)C(OC(=O)c4cccc5c4C2C(C1)O5)C3OC(=O)c1ccccc1

Scaffold Graph/Node level:
OC1CC2OC3CCCC4C(O)OC5C(OC(O)C6CCCCC6)OC(COC(O)C6CCCCC6)C(OC(O)C(C1)C2C34)C5OC(O)C1CCCCC1

Scaffold Graph level:
CC1CC2CC3CCCC4C(C)CC5C(CC(C)C6CCCCC6)CC(CCC(C)C6CCCCC6)C(CC(C)C(C1)C2C34)C5CC(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: 1.366

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Chemical structure download