Summary

IMPPAT Phytochemical identifier: IMPHY008261

Phytochemical name: Guajavin A

Synonymous chemical names:
guajavin a

External chemical identifiers:
CID:131752682

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Chemical structure information

SMILES:
OC1Cc2c(O)cc(c(c2OC1c1cc(O)c(c(c1)O)O)C1C2OC(=O)c3c1c(O)c(O)c(c3-c1c(C(=O)OC2C2OC(=O)c3cc(O)c(c(c3-c3c(C(=O)OCC2OC(=O)c2cc(O)c(c(c2)O)O)cc(c(c3O)O)O)O)O)cc(c(c1O)O)O)O)O

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

InChIKey:
QJOSZTCZZUNIRY-UHFFFAOYSA-N

DeepSMILES:
OCCccO)cccc6OC%10cccO)ccc6)O))O))))))))CCOC=O)cc6cO)cO)cc6-ccC=O)OC%14COC=O)cccO)ccc6-ccC=O)OCC%15OC=O)cccO)ccc6)O))O)))))))))))cccc6O))O))O))))))O))O)))))))))))cccc6O))O))O))))))O)))))))))))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1COC(=O)c2ccccc2-c2ccccc2C(=O)OC1C1OC(=O)c2ccccc2-c2cccc3c2C(=O)OC1C3c1cccc2c1OC(c1ccccc1)CC2)c1ccccc1

Scaffold Graph/Node level:
OC(OC1COC(O)C2CCCCC2C2CCCCC2C(O)OC1C1OC(O)C2CCCCC2C2CCCC3C2C(O)OC1C3C1CCCC2CCC(C3CCCCC3)OC21)C1CCCCC1

Scaffold Graph level:
CC(CC1CCC(C)C2CCCCC2C2CCCCC2C(C)CC1C1CC(C)C2CCCCC2C2CCCC3C2C(C)CC1C3C1CCCC2CCC(C3CCCCC3)CC21)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: 1.206

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Chemical structure download