Summary

IMPPAT Phytochemical identifier: IMPHY001705

Phytochemical name: Camelliatannin A

Synonymous chemical names:
camelliatannin a

External chemical identifiers:
CID:16129875

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Chemical structure information

SMILES:
OC1COC(=O)c2cc(O)c(c(c2-c2c(C(=O)OC1C1OC(=O)c3cc(O)c(c(c3-c3c4C(=O)OC1C(c1c(O)cc(c5c1OC(C(C5)O)c1ccc(c(c1)O)O)O)c4c(O)c(c3O)O)O)O)cc(O)c(c2O)O)O)O

InChI:
InChI=1S/C49H36O27/c50-15-2-1-10(3-17(15)52)41-22(57)4-11-16(51)8-18(53)27(42(11)73-41)30-29-31-28(38(65)40(67)39(29)66)26-14(7-21(56)34(61)37(26)64)48(70)76-45(44(30)75-49(31)71)43-23(58)9-72-46(68)12-5-19(54)32(59)35(62)24(12)25-13(47(69)74-43)6-20(55)33(60)36(25)63/h1-3,5-8,22-23,30,41,43-45,50-67H,4,9H2

InChIKey:
VFRPPNXPLILJQH-UHFFFAOYSA-N

DeepSMILES:
OCCOC=O)cccO)ccc6-ccC=O)OC%15COC=O)cccO)ccc6-ccC=O)OC%14CccO)cccc6OCCC6)O))cccccc6)O))O)))))))))O)))))c6cO)cc%10O))O)))))))))))O))O)))))))))))ccO)cc6O))O)))))))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OCCC(C2OC(=O)c3ccccc3-c3cccc4c3C(=O)OC2C4c2cccc3c2OC(c2ccccc2)CC3)OC(=O)c2ccccc2-c2ccccc21

Scaffold Graph/Node level:
OC1OCCC(C2OC(O)C3CCCCC3C3CCCC4C3C(O)OC2C4C2CCCC3CCC(C4CCCCC4)OC32)OC(O)C2CCCCC2C2CCCCC12

Scaffold Graph level:
CC1CCCC(C2CC(C)C3CCCCC3C3CCCC4C3C(C)CC2C4C2CCCC3CCC(C4CCCCC4)CC32)CC(C)C2CCCCC2C2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Tannins

ClassyFire Subclass: Complex tannins

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenolic acids (C6-C1)

NP Classifier Class: Gallotannins

NP-Likeness score: 1.321

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Chemical structure download