Summary

IMPPAT Phytochemical identifier: IMPHY009218

Phytochemical name: Psidinin B

Synonymous chemical names:
psidinin b

External chemical identifiers:
CID:131752719

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Chemical structure information

SMILES:
OC1Cc2c(OC1c1cc(O)c(c(c1)O)O)cc(c1c2OC23C1C1OC(=O)C3C(=C(C2=O)O)c2c(O)c(O)c(c3-c4c(C(=O)OC5C(C1OC(=O)c23)OC(=O)c1cc(O)c(c(c1-c1c(C(=O)OC5)cc(c(c1O)O)O)O)O)cc(c(c4O)O)O)O)O

InChI:
InChI=1S/C55H36O31/c56-14-7-21-10(3-20(62)44(81-21)9-1-15(57)33(63)16(58)2-9)45-26(14)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)82-51(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(31,86-45)49(74)42(30)72/h1-2,4-7,20,22,31-32,44,46-48,56-73H,3,8H2

InChIKey:
JWYWLEDKHVAFKH-UHFFFAOYSA-N

DeepSMILES:
OCCccOC6cccO)ccc6)O))O)))))))cccc6OCC5COC=O)C6C=CC9=O))O))ccO)cO)cc-ccC=O)OCCC%17OC=O)c%15%11))))OC=O)cccO)ccc6-ccC=O)OC%15)))cccc6O))O))O))))))O))O)))))))))))cccc6O))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)C23Oc2c(ccc4c2CCC(c2ccccc2)O4)C13

Scaffold Graph/Node level:
OC1OCC2OC(O)C3CCCCC3C3CCCC4C5CC(O)C67OC8C9CCC(C%10CCCCC%10)OC9CCC8C6C(OC(O)C57)C(OC(O)C34)C2OC(O)C2CCCCC2C2CCCCC12

Scaffold Graph level:
CC1CCC2CC(C)C3CCCCC3C3CCCC4C5CC(C)C67CC8C9CCC(C%10CCCCC%10)CC9CCC8C6C(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: 1.278

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Chemical structure download