IMPPAT Phytochemical information: 
Platyphyllide

Platyphyllide
Summary

SMILES: CC(=C)[C@H]1CCc2c3[C@@H]1OC(=O)c3ccc2
InChI: InChI=1S/C14H14O2/c1-8(2)10-7-6-9-4-3-5-11-12(9)13(10)16-14(11)15/h3-5,10,13H,1,6-7H2,2H3/t10-,13-/m1/s1
InChIKey: HPRUINVTECPGHJ-ZWNOBZJWSA-N
DeepSMILES: CC=C)[C@H]CCcc[C@@H]6OC=O)c5ccc9
Scaffold Graph/Node/Bond level: O=C1OC2CCCc3cccc1c32
Scaffold Graph/Node level: OC1OC2CCCC3CCCC1C32
Scaffold Graph level: CC1CC2CCCC3CCCC1C32
Functional groups: C=C(C)C; cC(=O)OC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organoheterocyclic compounds
ClassyFire Class: Benzofurans
ClassyFire Subclass: Benzofuranones
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Sesquiterpenoids
NP Classifier Class: Noreudesmane sesquiterpenoids
Synonymous chemical names:
platyphyllide, Platyphyllide
External chemical identifiers:
CID:CID_10932811; ZINC:ZINC000014659786
Chemical structure download


Platyphyllide
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 214.26
Log P RDKit 3.04
Topological polar surface area (Å2) RDKit 26.3
Number of hydrogen bond acceptors RDKit 2
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 14
Number of heavy atoms RDKit 16
Number of heteroatoms RDKit 2
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 2
Stereochemical complexity RDKit 0.14
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 9
Number of sp3 hybridized carbon atoms RDKit 5
Shape complexity RDKit 0.36
Number of rotatable bonds RDKit 1
Number of aliphatic carbocycles RDKit 1
Number of aliphatic heterocycles RDKit 1
Number of aliphatic rings RDKit 2
Number of aromatic carbocycles RDKit 1
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 1
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


Platyphyllide
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 0.530254


Platyphyllide
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
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 -5.27
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 1
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