Summary

IMPPAT Phytochemical identifier: IMPHY013533

Phytochemical name: Guavin A

Synonymous chemical names:
guavin a

External chemical identifiers:
CID:73814546

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Chemical structure information

SMILES:
OC1Cc2c(O)cc(c(c2OC1c1ccc(c(c1)O)O)C1C2OC(=O)C3=C1C(=O)C(C1(C3c3c(C(=O)OC2C2OC(=O)c4cc(O)c(c(c4-c4c(C(=O)OCC2OC(=O)c2cc(O)c(c(c2)O)O)cc(c(c4O)O)O)O)O)cc(c(c3O1)O)O)O)(O)O)O

InChI:
InChI=1S/C56H40O32/c57-18-2-1-12(3-20(18)59)43-27(66)6-14-19(58)10-21(60)32(44(14)84-43)33-34-35-36-31-17(9-26(65)40(70)46(31)88-56(36,81)55(79,80)49(34)73)53(77)87-48(47(33)86-54(35)78)45-28(83-50(74)13-4-22(61)37(67)23(62)5-13)11-82-51(75)15-7-24(63)38(68)41(71)29(15)30-16(52(76)85-45)8-25(64)39(69)42(30)72/h1-5,7-10,27-28,33,36,43,45,47-48,57-72,79-81H,6,11H2

InChIKey:
DOMGXWDOTMOBEH-UHFFFAOYSA-N

DeepSMILES:
OCCccO)cccc6OC%10cccccc6)O))O))))))))CCOC=O)C=C6C=O)CCC6ccC=O)OC%14COC=O)cccO)ccc6-ccC=O)OCC%15OC=O)cccO)ccc6)O))O)))))))))))cccc6O))O))O))))))O))O)))))))))))cccc6O9))O))O))))))O))O)O))))))))))O

Functional groups:
CO, cC(=O)OC, cO, cOC, cOC1(O)CC2=C(CCOC2=O)C(=O)C1(O)O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2Oc3cccc4c3C2C2=C1C(c1cccc3c1OC(c1ccccc1)CC3)C(OC2=O)C(C1OC(=O)c2ccccc2-c2ccccc2C(=O)OCC1OC(=O)c1ccccc1)OC4=O

Scaffold Graph/Node level:
OC1CC2OC3CCCC4C(O)OC(C5OC(O)C6CCCCC6C6CCCCC6C(O)OCC5OC(O)C5CCCCC5)C5OC(O)C(C1C5C1CCCC5CCC(C6CCCCC6)OC51)C2C34

Scaffold Graph level:
CC(CC1CCC(C)C2CCCCC2C2CCCCC2C(C)CC1C1CC(C)C2CCCC3CC4CC(C)C5C(C6CCCC7CCC(C8CCCCC8)CC76)C1CC(C)C5C4C32)C1CCCCC1

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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: 1.478

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Chemical structure download