Summary

IMPPAT Phytochemical identifier: IMPHY010432

Phytochemical name: Silyhermin

Synonymous chemical names:
silyhermin

External chemical identifiers:
CID:121232947, ChEMBL:CHEMBL4076646, ZINC:ZINC000038735115, FDASRS:YI80R3JQ90

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Chemical structure information

SMILES:
OC[C@@H]1c2cc(cc(c2O[C@H]1c1ccc(c(c1)OC)O)O)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O

InChI:
InChI=1S/C25H22O9/c1-32-21-6-11(2-3-16(21)28)24-15(10-26)14-4-12(5-19(31)25(14)34-24)20-9-18(30)23-17(29)7-13(27)8-22(23)33-20/h2-8,15,20,24,26-29,31H,9-10H2,1H3/t15-,20+,24+/m1/s1

InChIKey:
AQRHXQBZDLTXPO-VNOPPTIDSA-N

DeepSMILES:
OC[C@@H]cccccc6O[C@H]9cccccc6)OC)))O))))))))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)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: Flavonolignans

NP-Likeness score: 2.142

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Chemical structure download