IMPPAT Phytochemical information: 
Plectrin
Plectrin
Summary

SMILES: CC(=O)O[C@@H]1[C@@H](O)C2=C([C@@]3([C@@H]1C(=C(C)C(=O)C3)C)C)C(=O)[C@@H]([C@]1(C2=O)C[C@@H]1C)O
InChI: InChI=1S/C22H26O7/c1-8-6-22(8)19(27)13-15(17(26)20(22)28)21(5)7-12(24)9(2)10(3)14(21)18(16(13)25)29-11(4)23/h8,14,16,18,20,25,28H,6-7H2,1-5H3/t8-,14+,16-,18-,20-,21-,22+/m0/s1
InChIKey: USCKUXUXQDJZGI-IIHXGUGSSA-N
DeepSMILES: CC=O)O[C@@H][C@@H]O)C=C[C@@][C@@H]6C=CC)C=O)C6)))C)))C))C=O)[C@@H][C@]C6=O))C[C@@H]3C))))O
Scaffold Graph/Node/Bond level: O=C1C=CC2CCC3=C(C(=O)CC4(CC4)C3=O)C2C1
Scaffold Graph/Node level: OC1CCC2CCC3C(C(O)CC4(CC4)C3O)C2C1
Scaffold Graph level: CC1CCC2CCC3C(C(C)CC4(CC4)C3C)C2C1
Functional groups: CC(=O)OC; CO; CC1=C(C)C(=O)CCC1=O; CC(=O)C(C)=C(C)C
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: Cycloabietane diterpenoids
Synonymous chemical names:
plectrin, Plectrin
External chemical identifiers:
CID:CID_101317816; ZINC:ZINC000238739965
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Plectrin
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 402.44
Log P RDKit 1.06
Topological polar surface area (Å2) RDKit 117.97
Number of hydrogen bond acceptors RDKit 7
Number of hydrogen bond donors RDKit 2
Number of carbon atoms RDKit 22
Number of heavy atoms RDKit 29
Number of heteroatoms RDKit 7
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 7
Stereochemical complexity RDKit 0.32
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 8
Number of sp3 hybridized carbon atoms RDKit 14
Shape complexity RDKit 0.64
Number of rotatable bonds RDKit 2
Number of aliphatic carbocycles RDKit 4
Number of aliphatic heterocycles RDKit 0
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
Plectrin
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 RDKit Passed
Number of Ghose rule violations RDKit 0
Ghose rule RDKit Passed
Veber rule RDKit Good
Egan rule RDKit Good
GSK 4/400 rule RDKit Bad
Pfizer 3/75 rule RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.63
Plectrin
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 -8.89
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 Yes