IMPPAT Phytochemical information: 
Confertiflorin

Confertiflorin
Summary

SMILES: CC(=O)O[C@H]1C[C@H](C)[C@H]2[C@@]([C@H]3[C@@H]1C(=C)C(=O)O3)(C)C(=O)CC2
InChI: InChI=1S/C17H22O5/c1-8-7-12(21-10(3)18)14-9(2)16(20)22-15(14)17(4)11(8)5-6-13(17)19/h8,11-12,14-15H,2,5-7H2,1,3-4H3/t8-,11-,12-,14+,15+,17-/m0/s1
InChIKey: VWBKXLDATRBPOE-VICSMPQUSA-N
DeepSMILES: CC=O)O[C@H]C[C@H]C)[C@H][C@@][C@H][C@@H]7C=C)C=O)O5)))))C)C=O)CC5
Scaffold Graph/Node/Bond level: C=C1C(=O)OC2C1CCCC1CCC(=O)C12
Scaffold Graph/Node level: CC1C(O)OC2C1CCCC1CCC(O)C12
Scaffold Graph level: CC1CC2C(CCCC3CCC(C)C32)C1C
Functional groups: CC(=O)OC; C=C1CCOC1=O; CC(=O)C
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like molecules
ClassyFire Class: Prenol lipids
ClassyFire Subclass: Terpene lactones
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Sesquiterpenoids
NP Classifier Class: Pseudoguaiane sesquiterpenoids
Synonymous chemical names:
confertiflorin
External chemical identifiers:
CID:CID_291096; ChEMBL:CHEMBL409627; ChEBI:CHEBI:3854
Chemical structure download


Confertiflorin
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 306.36
Log P RDKit 2.04
Topological polar surface area (Å2) RDKit 69.67
Number of hydrogen bond acceptors RDKit 5
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 17
Number of heavy atoms RDKit 22
Number of heteroatoms RDKit 5
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 6
Stereochemical complexity RDKit 0.35
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 5
Number of sp3 hybridized carbon atoms RDKit 12
Shape complexity RDKit 0.71
Number of rotatable bonds RDKit 2
Number of aliphatic carbocycles RDKit 2
Number of aliphatic heterocycles RDKit 1
Number of aliphatic rings RDKit 3
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 3
Number of saturated carbocycles RDKit 2
Number of saturated heterocycles RDKit 1
Number of saturated rings RDKit 3
Number of Smallest Set of Smallest Rings (SSSR) RDKit 3


Confertiflorin
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 0.547525


Confertiflorin
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 -7.60
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 2
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


Confertiflorin
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_001299ENSG00000073756PTGS25743BindingDB, ChEMBL