IMPPAT Phytochemical information: 
Pulcherralpin

Pulcherralpin
Summary

SMILES: COC(=O)C[C@@H]1C(=O)C[C@H]2[C@H]([C@H]1C)[C@@H](O)[C@H]([C@@]1([C@]2(C)CCCC1(C)C)O)OC(=O)/C=C/c1ccccc1
InChI: InChI=1S/C30H40O7/c1-18-20(16-24(33)36-5)22(31)17-21-25(18)26(34)27(30(35)28(2,3)14-9-15-29(21,30)4)37-23(32)13-12-19-10-7-6-8-11-19/h6-8,10-13,18,20-21,25-27,34-35H,9,14-17H2,1-5H3/b13-12+/t18-,20-,21-,25-,26+,27+,29+,30+/m0/s1
InChIKey: QDVSQQYDMLUPGR-OFYFIDOVSA-N
DeepSMILES: COC=O)C[C@@H]C=O)C[C@H][C@H][C@H]6C))[C@@H]O)[C@H][C@@][C@]6C)CCCC6C)C))))))O))OC=O)/C=C/cccccc6
Scaffold Graph/Node/Bond level: O=C1CCC2CC(OC(=O)C=Cc3ccccc3)C3CCCCC3C2C1
Scaffold Graph/Node level: OC1CCC2CC(OC(O)CCC3CCCCC3)C3CCCCC3C2C1
Scaffold Graph level: CC(CCC1CCCCC1)CC1CC2CCC(C)CC2C2CCCCC12
Functional groups: COC(C)=O; CC(=O)C; CO; c/C=C/C(=O)OC
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: Cassane diterpenoids
Synonymous chemical names:
pulcherralpin
External chemical identifiers:
CID:CID_6441173; ChEMBL:CHEMBL455618; ZINC:ZINC000044359930
Chemical structure download


Pulcherralpin
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 512.64
Log P RDKit 3.95
Topological polar surface area (Å2) RDKit 110.13
Number of hydrogen bond acceptors RDKit 7
Number of hydrogen bond donors RDKit 2
Number of carbon atoms RDKit 30
Number of heavy atoms RDKit 37
Number of heteroatoms RDKit 7
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 8
Stereochemical complexity RDKit 0.27
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 11
Number of sp3 hybridized carbon atoms RDKit 19
Shape complexity RDKit 0.63
Number of rotatable bonds RDKit 7
Number of aliphatic carbocycles RDKit 3
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 3
Number of aromatic carbocycles RDKit 1
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 1
Total number of rings RDKit 4
Number of saturated carbocycles RDKit 3
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 3
Number of Smallest Set of Smallest Rings (SSSR) RDKit 4


Pulcherralpin
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 1
Lipinski’s rule of 5 filter RDKit Passed
Number of Ghose filter violations RDKit 3
Ghose filter RDKit Failed
Veber filter RDKit Good
Pfizer 3/75 filter RDKit Bad
GSK 4/400 filter RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.453968


Pulcherralpin
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Moderately soluble
Solubility class [Silicos-IT] SwissADME Moderately soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -6.51
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 Yes
P-glycoprotein substrate SwissADME Yes