IMPPAT: Indian Medicinal Plants, Phytochemistry And Therapeutics
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IMPPAT Phytochemical information:
Araneosol
Summary
Physicochemical
Drug-likeness
ADMET
Descriptors
Summary
IMPPAT Phytochemical identifier:
IMPHY006084
Phytochemical name:
Araneosol
Synonymous chemical names:
araneosol
External chemical identifiers:
CID:5491522
,
ZINC:ZINC000014437227
,
SureChEMBL:SCHEMBL22361649
,
MolPort-035-705-977
Chemical structure information
SMILES:
COc1ccc(cc1)c1oc2c(OC)c(O)c(c(c2c(=O)c1OC)O)OC
InChI:
InChI=1S/C19H18O8/c1-23-10-7-5-9(6-8-10)15-18(25-3)13(21)11-12(20)17(24-2)14(22)19(26-4)16(11)27-15/h5-8,20,22H,1-4H3
InChIKey:
UZIFGCHUAVTVIL-UHFFFAOYSA-N
DeepSMILES:
COcccccc6))coccOC))cO)ccc6c=O)c%10OC)))))O))OC
Functional groups:
c=O, cO, cOC, coc
Molecular scaffolds
Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)oc2ccccc12
Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2CCCCC12
Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CCCCC12
Chemical classification
ClassyFire Kingdom:
Organic compounds
ClassyFire Superclass:
Phenylpropanoids and polyketides
ClassyFire Class:
Flavonoids
ClassyFire Subclass:
O-methylated flavonoids
NP Classifier Biosynthetic pathway:
Shikimates and Phenylpropanoids
NP Classifier Superclass:
Flavonoids
NP Classifier Class:
Flavonols
NP-Likeness score:
1.211
Chemical structure download
2D:
2D MOL
2D MOL2
2D SDF
3D:
3D MOL
3D MOL2
3D SDF
3D PDB
3D PDBQT
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