IMPPAT Phytochemical information: 
2-(prop-1-en-2-yl)-2,3-dihydro-7H-furo[3,2-g]chromen-7-one
2-(prop-1-en-2-yl)-2,3-dihydro-7H-furo[3,2-g]chromen-7-one
Summary

SMILES: CC(=C)C1Cc2c(O1)cc1c(c2)ccc(=O)o1
InChI: InChI=1S/C14H12O3/c1-8(2)11-6-10-5-9-3-4-14(15)17-12(9)7-13(10)16-11/h3-5,7,11H,1,6H2,2H3
InChIKey: VMWUHWZFDITAOL-UHFFFAOYSA-N
DeepSMILES: CC=C)CCccO5)cccc6)ccc=O)o6
Scaffold Graph/Node/Bond level: O=c1ccc2cc3c(cc2o1)OCC3
Scaffold Graph/Node level: OC1CCC2CC3CCOC3CC2O1
Scaffold Graph level: CC1CCC2CC3CCCC3CC2C1
Functional groups: C=C(C)C; cOC; c=O; coc
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Phenylpropanoids and polyketides
ClassyFire Class: Coumarins and derivatives
ClassyFire Subclass: Furanocoumarins
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP Classifier Superclass: Coumarins
NP Classifier Class: Furocoumarins|Simple coumarins
Synonymous chemical names:
isoangenomalin
External chemical identifiers:
CID:CID_611672; ChEMBL:CHEMBL1467672; MolPort-001-913-431
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
2-(prop-1-en-2-yl)-2,3-dihydro-7H-furo[3,2-g]chromen-7-one
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 228.25
Log P RDKit 2.67
Topological polar surface area (Å2) RDKit 39.44
Number of hydrogen bond acceptors RDKit 3
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 14
Number of heavy atoms RDKit 17
Number of heteroatoms RDKit 3
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 1
Stereochemical complexity RDKit 0.07
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 11
Number of sp3 hybridized carbon atoms RDKit 3
Shape complexity RDKit 0.21
Number of rotatable bonds RDKit 1
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 1
Number of aliphatic rings RDKit 1
Number of aromatic carbocycles RDKit 1
Number of aromatic heterocycles RDKit 1
Number of aromatic rings RDKit 2
Total number of rings RDKit 3
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 0
Number of Smallest Set of Smallest Rings (SSSR) RDKit 3
2-(prop-1-en-2-yl)-2,3-dihydro-7H-furo[3,2-g]chromen-7-one
Drug-likeness
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 filter RDKit Passed
Number of Ghose filter violations RDKit 0
Ghose filter RDKit Passed
Veber filter RDKit Good
Pfizer 3/75 filter RDKit Bad
GSK 4/400 filter RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.556126
2-(prop-1-en-2-yl)-2,3-dihydro-7H-furo[3,2-g]chromen-7-one
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Soluble
Solubility class [Silicos-IT] SwissADME Moderately soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -5.41
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 2
CYP1A2 inhibitor SwissADME Yes
CYP2C19 inhibitor SwissADME Yes
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No
2-(prop-1-en-2-yl)-2,3-dihydro-7H-furo[3,2-g]chromen-7-one
Phytochemical - Human target proteins supported by experimental evidence associations
Human target proteins supported by experimental evidence
IMPPAT target identifierGene identifierHGNC symbolEntrez Gene identifierSource
TAR_EXP_000614ENSG00000087460GNAS2778NPASS
TAR_EXP_000701ENSG00000164120HPGD3248NPASS
TAR_EXP_001621ENSG00000141510TP537157NPASS
TAR_EXP_001728ENSG00000176208ATAD579915NPASS
TAR_EXP_000833ENSG00000160789LMNA4000NPASS
TAR_EXP_001557ENSG00000012048BRCA1672ChEMBL, NPASS
TAR_EXP_001900ENSG00000123595RAB9A9367NPASS
TAR_EXP_000519ENSG00000171298GAA2548NPASS
TAR_EXP_000475ENSG00000120948TARDBP23435NPASS
TAR_EXP_000411ENSG00000165092ALDH1A1216NPASS
TAR_EXP_000843ENSG00000284190MIR21406991ChEMBL
TAR_EXP_000604ENSG00000112164GLP1R2740NPASS
TAR_EXP_000819ENSG00000235268KDM4E390245NPASS