Summary

IMPPAT Phytochemical identifier: IMPHY013245

Phytochemical name: Terflavin B

Synonymous chemical names:
terflavin b

External chemical identifiers:
CID:14886031

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Chemical structure information

SMILES:
OC1C(O)OC(C(C1O)OC(=O)c1cc(O)c(c(c1c1c(O)c(O)c2c3c1c(=O)oc1c3c(c(=O)o2)cc(c1O)O)O)O)COC(=O)c1cc(O)c(c(c1)O)O

InChI:
InChI=1S/C34H24O22/c35-9-1-6(2-10(36)19(9)39)30(47)52-5-13-27(25(45)26(46)34(51)53-13)54-31(48)7-3-11(37)20(40)22(42)14(7)16-18-17-15-8(32(49)55-29(17)24(44)23(16)43)4-12(38)21(41)28(15)56-33(18)50/h1-4,13,25-27,34-46,51H,5H2

InChIKey:
UKIPVDAOZKIZJT-UHFFFAOYSA-N

DeepSMILES:
OCCO)OCCC6O))OC=O)cccO)ccc6ccO)cO)ccc6c=O)occ6cc=O)o%10))ccc6O))O)))))))))))))))O))O))))))))COC=O)cccO)ccc6)O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OCC1OCCCC1OC(=O)c1ccccc1-c1ccc2oc(=O)c3cccc4oc(=O)c1c2c43)c1ccccc1

Scaffold Graph/Node level:
OC(OCC1OCCCC1OC(O)C1CCCCC1C1CCC2OC(O)C3CCCC4OC(O)C1C2C43)C1CCCCC1

Scaffold Graph level:
CC(CCC1CCCCC1CC(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: 1.51

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Chemical structure download