Summary

IMPPAT Phytochemical identifier: IMPHY010880

Phytochemical name: Terflavin C

Synonymous chemical names:
terflavin c

External chemical identifiers:
CID:101589227, ZINC:ZINC000238749617

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O)[C@H]2[C@H]([C@@H]1OC(=O)c1cc(O)c(c(c1c1c(O)c(O)c3c4c1c(=O)oc1c4c(c(=O)o3)cc(c1O)O)O)O)OC(=O)c1cc(O)c(c(c1-c1c(C(=O)O2)cc(O)c(c1O)O)O)O

InChI:
InChI=1S/C41H26O26/c42-5-14-31(34-35(41(61)62-14)67-38(58)7-2-11(44)23(48)27(52)16(7)15-6(37(57)66-34)1-10(43)22(47)26(15)51)63-36(56)8-3-12(45)24(49)28(53)17(8)19-21-20-18-9(39(59)64-33(20)30(55)29(19)54)4-13(46)25(50)32(18)65-40(21)60/h1-4,14,31,34-35,41-55,61H,5H2/t14-,31-,34+,35-,41-/m1/s1

InChIKey:
UCONUORHFFLSCV-QPGYFKEGSA-N

DeepSMILES:
OC[C@H]O[C@@H]O)[C@H][C@H][C@@H]6OC=O)cccO)ccc6ccO)cO)ccc6c=O)occ6cc=O)o%10))ccc6O))O)))))))))))))))O))O))))))))OC=O)cccO)ccc6-ccC=O)O%14))ccO)cc6O))O)))))))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OC2COCC(OC(=O)c3ccccc3-c3ccc4oc(=O)c5cccc6oc(=O)c3c4c65)C2OC(=O)c2ccccc2-c2ccccc21

Scaffold Graph/Node level:
OC1OC2COCC(OC(O)C3CCCCC3C3CCC4OC(O)C5CCCC6OC(O)C3C4C65)C2OC(O)C2CCCCC2C2CCCCC12

Scaffold Graph level:
CC1CC2CCCC(CC(C)C3CCCCC3C3CCC4CC(C)C5CCCC6CC(C)C3C4C65)C2CC(C)C2CCCCC2C2CCCCC12

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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: 1.388

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Chemical structure download