Summary

IMPPAT Phytochemical identifier: IMPHY008573

Phytochemical name: Neosilyhermin A

Synonymous chemical names:
neosilyhermin a

External chemical identifiers:
CID:42607997, ChEBI:168319

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Chemical structure information

SMILES:
OCC1c2c(ccc(c2OC1c1ccc(c(c1)OC)O)O)[C@H]1CC(=O)c2c(O1)cc(cc2O)O

InChI:
InChI=1S/C25H22O9/c1-32-20-6-11(2-4-15(20)28)24-14(10-26)22-13(3-5-16(29)25(22)34-24)19-9-18(31)23-17(30)7-12(27)8-21(23)33-19/h2-8,14,19,24,26-30H,9-10H2,1H3/t14?,19-,24?/m1/s1

InChIKey:
ODFCTVKAFKIYJI-OFVDEFNUSA-N

DeepSMILES:
OCCcccccc6OC9cccccc6)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(c2cccc3c2CC(c2ccccc2)O3)Oc2ccccc21

Scaffold Graph/Node level:
OC1CC(C2CCCC3OC(C4CCCCC4)CC32)OC2CCCCC12

Scaffold Graph level:
CC1CC(C2CCCC3CC(C4CCCCC4)CC32)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: Flavanones, Flavonolignans

NP-Likeness score: 1.943

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Chemical structure download