Summary

IMPPAT Phytochemical identifier: IMPHY001709

Phytochemical name: Isoschimawalin A

Synonymous chemical names:
isoschimawalin a

External chemical identifiers:
CID:16130370

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Chemical structure information

SMILES:
O=CC(C(C1C(O)COC(=O)c2c(-c3c(OC1=O)cc(Oc1c(cc(c(c1O)O)O)C(=O)O)c(c3O)O)c(O)c(c(c2)O)O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1Oc1cc2c(=O)oc3c4c2c(c1O)oc(=O)c4cc(c3O)O)O)O

InChI:
InChI=1S/C55H34O35/c56-9-27(87-54(81)16-6-21(61)36(67)43(74)45(16)84-25-7-14-30-29-13(52(79)90-48(30)39(25)70)4-22(62)37(68)47(29)89-53(14)80)46(88-50(77)11-1-17(57)33(64)18(58)2-11)31-23(63)10-83-51(78)12-3-19(59)34(65)40(71)28(12)32-24(86-55(31)82)8-26(38(69)41(32)72)85-44-15(49(75)76)5-20(60)35(66)42(44)73/h1-9,23,27,31,46,57-74H,10H2,(H,75,76)

InChIKey:
QHUFBIOFLFOWEC-UHFFFAOYSA-N

DeepSMILES:
O=CCCCCO)COC=O)cc-ccOC%11=O)))ccOcccccc6O))O))O)))C=O)O)))))cc6O))O))))))cO)ccc6)O))O))))))))))OC=O)cccO)ccc6)O))O))))))))OC=O)cccO)ccc6Occcc=O)occc6cc%10O))oc=O)c6ccc%10O))O)))))))))))))))))O))O

Functional groups:
CC=O, CO, c=O, cC(=O)O, cC(=O)OC, cO, cOC(C)=O, cOc, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC(COC(=O)c1ccccc1Oc1cc2oc(=O)c3cccc4oc(=O)c(c1)c2c43)C1CCOC(=O)c2ccccc2-c2ccc(Oc3ccccc3)cc2OC1=O)c1ccccc1

Scaffold Graph/Node level:
OC(OC(COC(O)C1CCCCC1OC1CC2OC(O)C3CCCC4OC(O)C(C1)C2C43)C1CCOC(O)C2CCCCC2C2CCC(OC3CCCCC3)CC2OC1O)C1CCCCC1

Scaffold Graph level:
CC(CC(CCC(C)C1CCCCC1CC1CC2CC(C)C3CCCC4CC(C)C(C1)C2C43)C1CCCC(C)C2CCCCC2C2CCC(CC3CCCCC3)CC2CC1C)C1CCCCC1

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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: 1.089

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Chemical structure download