IMPPAT Phytochemical information: 
Atalanine
Atalanine
Summary

SMILES: COc1cc(O)c2c(c1)n(C)c1c(c2=O)ccc(c1O)Oc1cccc2c1n(C)c1c3c(O[C@@H]([C@H]3O)C(C)C)cc(c1c2=O)O
InChI: InChI=1S/C34H30N2O9/c1-14(2)34-33(42)26-23(45-34)13-20(38)25-29(26)36(4)27-16(31(25)40)7-6-8-21(27)44-22-10-9-17-28(32(22)41)35(3)18-11-15(43-5)12-19(37)24(18)30(17)39/h6-14,33-34,37-38,41-42H,1-5H3/t33-,34+/m0/s1
InChIKey: PLAXYWZLYBHIDB-SZAHLOSFSA-N
DeepSMILES: COcccO)ccc6)nC)ccc6=O))cccc6O))Occcccc6nC)cccO[C@@H][C@H]5O))CC)C))))ccc6c%10=O)))O
Scaffold Graph/Node/Bond level: O=c1c2ccccc2[nH]c2cc(Oc3cccc4c(=O)c5ccc6c(c5[nH]c34)CCO6)ccc12
Scaffold Graph/Node level: OC1C2CCCCC2NC2CC(OC3CCCC4C(O)C5CCC6OCCC6C5NC34)CCC21
Scaffold Graph level: CC1C2CCCCC2CC2CC(CC3CCCC4C(C)C5CCC6CCCC6C5CC34)CCC21
Functional groups: cOC; CO; cO; cn(C)c; c=O; cOc
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organoheterocyclic compounds
ClassyFire Class: Quinolines and derivatives
ClassyFire Subclass: Benzoquinolines
NP Classifier Biosynthetic pathway: Alkaloids
NP Classifier Superclass: Anthranilic acid alkaloids
NP Classifier Class: Acridone alkaloids
Synonymous chemical names:
atalanine
External chemical identifiers:
CID:CID_5281833; ChEBI:CHEBI:2902; ZINC:ZINC000004098818
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Atalanine
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 610.62
Log P RDKit 5.06
Topological polar surface area (Å2) RDKit 152.61
Number of hydrogen bond acceptors RDKit 11
Number of hydrogen bond donors RDKit 4
Number of carbon atoms RDKit 34
Number of heavy atoms RDKit 45
Number of heteroatoms RDKit 11
Number of nitrogen atoms RDKit 2
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 2
Stereochemical complexity RDKit 0.06
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 26
Number of sp3 hybridized carbon atoms RDKit 8
Shape complexity RDKit 0.24
Number of rotatable bonds RDKit 4
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 1
Number of aliphatic rings RDKit 1
Number of aromatic carbocycles RDKit 4
Number of aromatic heterocycles RDKit 2
Number of aromatic rings RDKit 6
Total number of rings RDKit 7
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 7
Atalanine
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 3
Lipinski’s rule of 5 filter RDKit Failed
Number of Ghose filter violations RDKit 3
Ghose filter RDKit Failed
Veber filter RDKit Bad
Pfizer 3/75 filter RDKit Bad
GSK 4/400 filter RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.200625
Atalanine
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.17
Solubility class [ESOL] SwissADME Poorly soluble
Solubility class [Silicos-IT] SwissADME Poorly soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME Low
Log Kp (Skin permeation, cm/s) SwissADME -5.67
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 Yes
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No