IMPPAT Phytochemical information: 
Crotofolin-a
Crotofolin-a
Summary

SMILES: C=C1CC[C@H]2C(=C(C(=O)O2)C)[C@@H]2[C@@H]1C1=C(C[C@@]2(C)O)C[C@@](C1=O)(C)O
InChI: InChI=1S/C20H24O5/c1-9-5-6-12-14(10(2)18(22)25-12)16-13(9)15-11(7-19(16,3)23)8-20(4,24)17(15)21/h12-13,16,23-24H,1,5-8H2,2-4H3/t12-,13-,16-,19+,20+/m0/s1
InChIKey: NASFLAYAXDDGGE-BQYODTMVSA-N
DeepSMILES: C=CCC[C@H]C=CC=O)O5))C))[C@@H][C@@H]7C=CC[C@@]6C)O)))C[C@@]C5=O))C)O
Scaffold Graph/Node/Bond level: C=C1CCC2OC(=O)C=C2C2CCC3=C(C(=O)CC3)C12
Scaffold Graph/Node level: CC1CCC2OC(O)CC2C2CCC3CCC(O)C3C12
Scaffold Graph level: CC1CC2CCC(C)C3C(CCC4CCC(C)C43)C2C1
Functional groups: C=C(C)C; CC1=C(C)COC1=O; CC1=C(C)C(=O)CC1; CO
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like molecules
ClassyFire Class: Prenol lipids
ClassyFire Subclass: Diterpenoids
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Diterpenoids
NP Classifier Class: Jatropholane diterpenoids
Synonymous chemical names:
crotofolin-a
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Crotofolin-a
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 344.41
Log P RDKit 1.99
Topological polar surface area (Å2) RDKit 83.83
Number of hydrogen bond acceptors RDKit 5
Number of hydrogen bond donors RDKit 2
Number of carbon atoms RDKit 20
Number of heavy atoms RDKit 25
Number of heteroatoms RDKit 5
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 5
Stereochemical complexity RDKit 0.25
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 8
Number of sp3 hybridized carbon atoms RDKit 12
Shape complexity RDKit 0.6
Number of rotatable bonds RDKit 0
Number of aliphatic carbocycles RDKit 3
Number of aliphatic heterocycles RDKit 1
Number of aliphatic rings RDKit 4
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 4
Number of saturated carbocycles RDKit 1
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 1
Number of Smallest Set of Smallest Rings (SSSR) RDKit 4
Crotofolin-a
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 Good
GSK 4/400 filter RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.51854
Crotofolin-a
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 No
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -8.24
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 1
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME Yes