Summary

IMPPAT Phytochemical identifier: IMPHY002011

Phytochemical name: Silidianin

Synonymous chemical names:
silydianin

External chemical identifiers:
CID:11982272, ChEMBL:CHEMBL2397733, ZINC:ZINC000033650025, FDASRS:7P89L7W179, MolPort-023-220-760

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Chemical structure information

SMILES:
COc1cc(ccc1O)[C@@H]1[C@H]2CO[C@@]3([C@H]2C(=C[C@H]1C3=O)[C@H]1Oc2cc(O)cc(c2C(=O)[C@@H]1O)O)O

InChI:
InChI=1S/C25H22O10/c1-33-16-4-9(2-3-14(16)27)18-11-7-12(20-13(18)8-34-25(20,32)24(11)31)23-22(30)21(29)19-15(28)5-10(26)6-17(19)35-23/h2-7,11,13,18,20,22-23,26-28,30,32H,8H2,1H3/t11-,13-,18+,20+,22+,23-,25-/m1/s1

InChIKey:
CYGIJEJDYJOUAN-JSGXPVSSSA-N

DeepSMILES:
COcccccc6O))))[C@@H][C@H]CO[C@@][C@H]5C=C[C@H]9C6=O))))[C@H]OcccO)ccc6C=O)[C@@H]%10O))))O))))))))))O

Functional groups:
CC=C(C)C, CO, CO[C@@](C)(O)C(C)=O, cC(C)=O, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC(C2=CC3C(=O)C4OCC(C24)C3c2ccccc2)Oc2ccccc21

Scaffold Graph/Node level:
OC1CC(C2CC3C(O)C4OCC(C3C3CCCCC3)C24)OC2CCCCC12

Scaffold Graph level:
CC1CC(C2CC3C(C)C4CCC(C3C3CCCCC3)C24)CC2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Flavans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Lignans, Flavonoids

NP Classifier Class: Dihydroflavonols, Flavonolignans

NP-Likeness score: 2.502

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Chemical structure download