Summary

IMPPAT Phytochemical identifier: IMPHY013895

Phytochemical name: Guavin B

Synonymous chemical names:
guavin b

External chemical identifiers:
CID:175616

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Chemical structure information

SMILES:
O[C@H]1[C@H](Oc2cc(O)c(c(c2)O)C(=O)c2ccccc2)OC2C([C@@H]1O)OC(=O)c1cc(O)c(c(c1-c1c(C(=O)OC2)cc(c(c1O)O)O)O)O

InChI:
InChI=1S/C33H26O17/c34-15-6-12(7-16(35)22(15)23(38)11-4-2-1-3-5-11)48-33-29(44)28(43)30-19(49-33)10-47-31(45)13-8-17(36)24(39)26(41)20(13)21-14(32(46)50-30)9-18(37)25(40)27(21)42/h1-9,19,28-30,33-37,39-44H,10H2/t19?,28-,29-,30?,33-/m1/s1

InChIKey:
RPZNIDVYYGUDPA-JRFUOTGDSA-N

DeepSMILES:
O[C@H][C@H]OcccO)ccc6)O))C=O)cccccc6))))))))))))OCC[C@@H]6O))OC=O)cccO)ccc6-ccC=O)OC%15)))cccc6O))O))O))))))O))O

Functional groups:
CO, cC(=O)OC, cC(c)=O, cO, cO[C@@H](C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(c1ccccc1)c1ccc(OC2CCC3OC(=O)c4ccccc4-c4ccccc4C(=O)OCC3O2)cc1

Scaffold Graph/Node level:
OC1OCC2OC(OC3CCC(C(O)C4CCCCC4)CC3)CCC2OC(O)C2CCCCC2C2CCCCC12

Scaffold Graph level:
CC1CCC2CC(CC3CCC(C(C)C4CCCCC4)CC3)CCC2CC(C)C2CCCCC2C2CCCCC12

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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: 1.432

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Chemical structure download