Summary

IMPPAT Phytochemical identifier: IMPHY009219

Phytochemical name: Psidinin C

Synonymous chemical names:
psidinin c

External chemical identifiers:
CID:131752695

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Chemical structure information

SMILES:
OC1Cc2c(O)cc3c(c2OC1c1cc(O)c(c(c1)O)O)C1C2OC(=O)C4C1(O3)C(=O)C(=C4c1c(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

InChI:
InChI=1S/C55H38O31/c56-17-9-26-31(45-13(17)5-25(64)44(82-45)11-1-18(57)35(65)19(58)2-11)33-47-48(85-53(78)16-8-24(63)39(69)42(72)30(16)32-34(54(79)84-47)55(33,86-26)49(74)43(32)73)46-27(81-50(75)12-3-20(59)36(66)21(60)4-12)10-80-51(76)14-6-22(61)37(67)40(70)28(14)29-15(52(77)83-46)7-23(62)38(68)41(29)71/h1-4,6-9,25,27,33-34,44,46-48,56-73H,5,10H2

InChIKey:
NIFMLTJCPJDRJC-UHFFFAOYSA-N

DeepSMILES:
OCCccO)cccc6OC%10cccO)ccc6)O))O))))))))CCOC=O)CC6O9)C=O)C=C5ccC=O)OC%13COC=O)cccO)ccc6-ccC=O)OCC%15OC=O)cccO)ccc6)O))O)))))))))))cccc6O))O))O))))))O))O)))))))))))cccc6O))O))O))))))O

Functional groups:
CO, COC(C)=O, cC(=O)OC, cC1=C(O)C(=O)CC1, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1COC(=O)c2ccccc2-c2ccccc2C(=O)OC1C1OC(=O)c2ccccc2C2=CC(=O)C34Oc5ccc6c(c5C3C1OC(=O)C24)OC(c1ccccc1)CC6)c1ccccc1

Scaffold Graph/Node level:
OC(OC1COC(O)C2CCCCC2C2CCCCC2C(O)OC1C1OC(O)C2CCCCC2C2CC(O)C34OC5CCC6CCC(C7CCCCC7)OC6C5C3C1OC(O)C24)C1CCCCC1

Scaffold Graph level:
CC(CC1CCC(C)C2CCCCC2C2CCCCC2C(C)CC1C1CC(C)C2CCCCC2C2CC(C)C34CC5CCC6CCC(C7CCCCC7)CC6C5C3C1CC(C)C24)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: 1.301

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Chemical structure download