Summary

IMPPAT Phytochemical identifier: IMPHY014353

Phytochemical name: terflavin A

Synonymous chemical names:
terflavin a

External chemical identifiers:
CID:16175788, ChEMBL:CHEMBL504094

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Chemical structure information

SMILES:
OC1O[C@H](COC(=O)c2cc(O)c(c(c2)O)O)[C@H]([C@H]2[C@H]1OC(=O)c1cc(O)c(c(c1-c1c(C(=O)O2)cc(c(c1O)O)O)O)O)OC(=O)c1cc(O)c(c(c1c1c(O)c(O)c2c3c1c(=O)oc1c3c(c(=O)o2)cc(c1O)O)O)O

InChI:
InChI=1S/C48H30O30/c49-13-1-8(2-14(50)27(13)55)42(65)72-7-19-37(40-41(48(71)73-19)78-45(68)10-4-16(52)29(57)33(61)21(10)20-9(44(67)77-40)3-15(51)28(56)32(20)60)74-43(66)11-5-17(53)30(58)34(62)22(11)24-26-25-23-12(46(69)75-39(25)36(64)35(24)63)6-18(54)31(59)38(23)76-47(26)70/h1-6,19,37,40-41,48-64,71H,7H2/t19-,37-,40+,41-,48?/m1/s1

InChIKey:
GUFQOTZNNCMJKO-XYVIXAOVSA-N

DeepSMILES:
OCO[C@H]COC=O)cccO)ccc6)O))O))))))))[C@H][C@H][C@H]6OC=O)cccO)ccc6-ccC=O)O%14))cccc6O))O))O))))))O))O)))))))))OC=O)cccO)ccc6ccO)cO)ccc6c=O)occ6cc=O)o%10))ccc6O))O)))))))))))))))O))O

Functional groups:
COC(C)O, c=O, cC(=O)OC, cO, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OCC1OCC2OC(=O)c3ccccc3-c3ccccc3C(=O)OC2C1OC(=O)c1ccccc1-c1ccc2oc(=O)c3cccc4oc(=O)c1c2c43)c1ccccc1

Scaffold Graph/Node level:
OC(OCC1OCC2OC(O)C3CCCCC3C3CCCCC3C(O)OC2C1OC(O)C1CCCCC1C1CCC2OC(O)C3CCCC4OC(O)C1C2C43)C1CCCCC1

Scaffold Graph level:
CC(CCC1CCC2CC(C)C3CCCCC3C3CCCCC3C(C)CC2C1CC(C)C1CCCCC1C1CCC2CC(C)C3CCCC4CC(C)C1C2C43)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: 1.202

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Chemical structure download