Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID015635

Phytochemical name: Silicristin

Synonymous chemical names:
silymarin ii, Silychristin, Silymarin II, silychristin

External chemical identifiers:
CID:CID_441764, ChEMBL:CHEMBL130493, ChEBI:CHEBI:9143, ZINC:ZINC000003793048, FDASRS:LK279ER14X, SureChEMBL:SCHEMBL971442, MolPort-006-069-276

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Chemical structure information

SMILES:
OC[C@@H]1c2cc(cc(c2O[C@H]1c1ccc(c(c1)OC)O)O)[C@H]1Oc2cc(O)cc(c2C(=O)[C@@H]1O)O

InChI:
InChI=1S/C25H22O10/c1-33-18-6-10(2-3-15(18)28)23-14(9-26)13-4-11(5-17(30)25(13)35-23)24-22(32)21(31)20-16(29)7-12(27)8-19(20)34-24/h2-8,14,22-24,26-30,32H,9H2,1H3/t14-,22+,23+,24-/m1/s1

InChIKey:
BMLIIPOXVWESJG-LMBCONBSSA-N

DeepSMILES:
OC[C@@H]cccccc6O[C@H]9cccccc6)OC)))O))))))))O)))[C@H]OcccO)ccc6C=O)[C@@H]%10O))))O

Functional groups:
CO, cO, cOC, cC(=O)C

Link to spectral information:
MSBNK-BS-BS003682, MSBNK-BS-BS003683, MSBNK-BS-BS003684, MSBNK-BS-BS003685, MSBNK-BS-BS003686

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC(c2ccc3c(c2)CC(c2ccccc2)O3)Oc2ccccc21

Scaffold Graph/Node level:
OC1CC(C2CCC3OC(C4CCCCC4)CC3C2)OC2CCCCC12

Scaffold Graph level:
CC1CC(C2CCC3CC(C4CCCCC4)CC3C2)CC2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: 2-arylbenzofuran flavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Lignans, Flavonoids

NP Classifier Class: Dihydroflavonols, Flavonolignans

NP-Likeness score: 2.287

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Chemical structure download