IMPPAT Phytochemical information: 
Pedicellatin

Pedicellatin
Summary

SMILES: OC1=CC(=O)OC(C1)c1ccc(cc1)O
InChI: InChI=1S/C11H10O4/c12-8-3-1-7(2-4-8)10-5-9(13)6-11(14)15-10/h1-4,6,10,12-13H,5H2
InChIKey: ZYKCJKCJUYTNHP-UHFFFAOYSA-N
DeepSMILES: OC=CC=O)OCC6)cccccc6))O
Scaffold Graph/Node/Bond level: O=C1C=CCC(c2ccccc2)O1
Scaffold Graph/Node level: OC1CCCC(C2CCCCC2)O1
Scaffold Graph level: CC1CCCC(C2CCCCC2)C1
Functional groups: O=C1C=C(O)CCO1; cO
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organoheterocyclic compounds
ClassyFire Class: Pyrans
ClassyFire Subclass: Pyranones and derivatives
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP Classifier Superclass: Styrylpyrones
NP Classifier Class: Kavalactones and derivatives
Synonymous chemical names:
Pedicellatin, pedicellatin
External chemical identifiers:
CID:CID_54712716
Chemical structure download


Pedicellatin
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 206.2
Log P RDKit 1.82
Topological polar surface area (Å2) RDKit 66.76
Number of hydrogen bond acceptors RDKit 4
Number of hydrogen bond donors RDKit 2
Number of carbon atoms RDKit 11
Number of heavy atoms RDKit 15
Number of heteroatoms RDKit 4
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 1
Stereochemical complexity RDKit 0.09
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 9
Number of sp3 hybridized carbon atoms RDKit 2
Shape complexity RDKit 0.18
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 0
Number of aromatic rings RDKit 1
Total number of rings RDKit 2
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 2


Pedicellatin
Drug-likeness properties
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 0.687611


Pedicellatin
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.85
Solubility class [ESOL] SwissADME Soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -6.69
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 0
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No