Summary

IMPPAT Phytochemical identifier: IMPHY013534

Phytochemical name: Guavin D

Synonymous chemical names:
guavin d

External chemical identifiers:
CID:73814547

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Chemical structure information

SMILES:
CC(=O)OC1COC(=O)c2cc(O)c(c(c2-c2c(C(=O)OC1C1OC(=O)c3cc(O)c(c4c3C3C5=C(C(C1OC5=O)c1c(O)cc(c5c1OC(C(C5)O)c1ccc(c(c1)O)O)O)C(=O)C(C3(O4)O)(O)O)O)cc(O)c(c2O)O)O)O

InChI:
InChI=1S/C51H38O29/c1-11(52)75-25-10-74-46(67)14-6-21(57)34(61)37(64)26(14)27-15(7-22(58)35(62)38(27)65)47(68)77-41(25)44-43-30(29-20(56)9-18(54)13-5-24(60)39(76-40(13)29)12-2-3-17(53)19(55)4-12)31-32(49(70)78-43)33-28-16(48(69)79-44)8-23(59)36(63)42(28)80-51(33,73)50(71,72)45(31)66/h2-4,6-9,24-25,30,33,39,41,43-44,53-65,71-73H,5,10H2,1H3

InChIKey:
NCAYOGILTZXFSF-UHFFFAOYSA-N

DeepSMILES:
CC=O)OCCOC=O)cccO)ccc6-ccC=O)OC%15COC=O)cccO)ccc6CC=CCC%14OC6=O))))ccO)cccc6OCCC6)O))cccccc6)O))O)))))))))O))))))C=O)CC6O9)O))O)O))))))))O)))))))))))ccO)cc6O))O)))))))O))O

Functional groups:
CO, COC(C)=O, 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(C1CCOC(=O)c2ccccc2-c2ccccc2C(=O)O1)OC4=O

Scaffold Graph/Node level:
OC1CC2OC3CCCC4C(O)OC(C5CCOC(O)C6CCCCC6C6CCCCC6C(O)O5)C5OC(O)C(C1C5C1CCCC5CCC(C6CCCCC6)OC51)C2C34

Scaffold Graph level:
CC1CCCC(C2CC(C)C3CCCC4CC5CC(C)C6C(C7CCCC8CCC(C9CCCCC9)CC87)C2CC(C)C6C5C43)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: 1.644

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Chemical structure download