Summary

IMPPAT Phytochemical identifier: IMPHY011108

Phytochemical name: Silandrin

Synonymous chemical names:
(-)silandrin, silandrin

External chemical identifiers:
CID:441663, ChEBI:9138, ZINC:ZINC000004097705

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Chemical structure information

SMILES:
OC[C@H]1Oc2cc(ccc2O[C@@H]1c1ccc(c(c1)OC)O)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O

InChI:
InChI=1S/C25H22O9/c1-31-20-7-13(2-4-15(20)28)25-23(11-26)33-21-6-12(3-5-18(21)34-25)19-10-17(30)24-16(29)8-14(27)9-22(24)32-19/h2-9,19,23,25-29H,10-11H2,1H3/t19-,23+,25+/m0/s1

InChIKey:
CRPGUMMYQABYES-DNVKUUNQSA-N

DeepSMILES:
OC[C@H]Occcccc6O[C@@H]%10cccccc6)OC)))O))))))))))[C@@H]CC=O)ccO6)cccc6O)))O

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

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Molecular scaffolds

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

Scaffold Graph/Node level:
OC1CC(C2CCC3OC(C4CCCCC4)COC3C2)OC2CCCCC12

Scaffold Graph level:
CC1CC(C2CCC3CC(C4CCCCC4)CCC3C2)CC2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lignans, neolignans and related compounds

ClassyFire Class: Flavonolignans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Lignans, Flavonoids

NP Classifier Class: Flavonolignans

NP-Likeness score: 1.886

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Chemical structure download