Summary

IMPPAT Phytochemical identifier: IMPHY010213

Phytochemical name: Tellimagradin I

Synonymous chemical names:
tellimagrandin i

External chemical identifiers:
CID:73179, ZINC:ZINC000085643919

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Chemical structure information

SMILES:
O=C[C@@H]([C@H]([C@@H]1OC(=O)c2cc(O)c(c(c2-c2c(C(=O)OC[C@H]1O)cc(c(c2O)O)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O

InChI:
InChI=1S/C34H26O22/c35-7-20(54-31(49)9-1-13(36)23(43)14(37)2-9)30(56-32(50)10-3-15(38)24(44)16(39)4-10)29-19(42)8-53-33(51)11-5-17(40)25(45)27(47)21(11)22-12(34(52)55-29)6-18(41)26(46)28(22)48/h1-7,19-20,29-30,36-48H,8H2/t19-,20+,29-,30-/m1/s1

InChIKey:
XUZYVFYOPRXTRB-GBJTXXJHSA-N

DeepSMILES:
O=C[C@@H][C@H][C@@H]OC=O)cccO)ccc6-ccC=O)OC[C@H]%15O)))))cccc6O))O))O))))))O))O))))))))OC=O)cccO)ccc6)O))O))))))))OC=O)cccO)ccc6)O))O

Functional groups:
CC=O, CO, cC(=O)OC, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OCC(OC(=O)c1ccccc1)C1CCOC(=O)c2ccccc2-c2ccccc2C(=O)O1)c1ccccc1

Scaffold Graph/Node level:
OC(OCC(OC(O)C1CCCCC1)C1CCOC(O)C2CCCCC2C2CCCCC2C(O)O1)C1CCCCC1

Scaffold Graph level:
CC(CCC(CC(C)C1CCCCC1)C1CCCC(C)C2CCCCC2C2CCCCC2C(C)C1)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: 1.103

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Chemical structure download