Summary

IMPPAT Phytochemical identifier: IMPHY009217

Phytochemical name: Psidinin A

Synonymous chemical names:
psidinin a

External chemical identifiers:
CID:131752720

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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(=C4c1c3C(=O)OC2C2OC(=O)c4cc(O)c(c(c4-c4c(C(=O)OCC2OC(=O)c2c(-c3c(c(c1O)O)O)c(O)c(c(c2)O)O)cc(c(c4O)O)O)O)O)O

InChI:
InChI=1S/C55H36O31/c56-14-7-21-26(45-10(14)3-20(62)44(82-45)9-1-15(57)33(63)16(58)2-9)31-47-48-46-22(8-80-50(75)11-4-17(59)34(64)37(67)23(11)24-12(52(77)83-46)5-18(60)35(65)38(24)68)81-51(76)13-6-19(61)36(66)39(69)25(13)27-29(53(78)85-48)28(41(71)43(73)40(27)70)30-32(54(79)84-47)55(31,86-21)49(74)42(30)72/h1-2,4-7,20,22,31-32,44,46-48,56-73H,3,8H2

InChIKey:
XWKIGIQTPIVWIV-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)cc-c%24ccc%28O))O))O)))cO)ccc6)O))O)))))))))))cccc6O))O))O))))))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=C1OCC2OC(=O)c3ccccc3-c3cccc4c3C(=O)OC(C2OC(=O)c2ccccc2-c2ccccc21)C1OC(=O)C2C4=CC(=O)C23Oc2ccc4c(c2C13)OC(c1ccccc1)CC4

Scaffold Graph/Node level:
OC1OCC2OC(O)C3CCCCC3C3CCCC4C5CC(O)C67OC8CCC9CCC(C%10CCCCC%10)OC9C8C6C(OC(O)C57)C(OC(O)C34)C2OC(O)C2CCCCC2C2CCCCC12

Scaffold Graph level:
CC1CCC2CC(C)C3CCCCC3C3CCCC4C5CC(C)C67CC8CCC9CCC(C%10CCCCC%10)CC9C8C6C(CC(C)C57)C(CC(C)C34)C2CC(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: 1.358

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Chemical structure download