IMPPAT Phytochemical information: 
Saussureamine C
Saussureamine C
Summary

SMILES: NC(=O)C[C@@H](C(=O)O)NC[C@@H]1C(=O)O[C@H]2[C@H]1CCC(=C)[C@H]1[C@@H]2C(=C)CC1
InChI: InChI=1S/C19H26N2O5/c1-9-3-6-12-13(8-21-14(18(23)24)7-15(20)22)19(25)26-17(12)16-10(2)4-5-11(9)16/h11-14,16-17,21H,1-8H2,(H2,20,22)(H,23,24)/t11-,12-,13-,14-,16-,17-/m0/s1
InChIKey: MZFVEYVQALPRDY-HHHJXDIYSA-N
DeepSMILES: NC=O)C[C@@H]C=O)O))NC[C@@H]C=O)O[C@H][C@H]5CCC=C)[C@H][C@@H]7C=C)CC5
Scaffold Graph/Node/Bond level: C=C1CCC2CC(=O)OC2C2C(=C)CCC12
Scaffold Graph/Node level: CC1CCC2CC(O)OC2C2C(C)CCC12
Scaffold Graph level: CC1CC2CCC(C)C3CCC(C)C3C2C1
Functional groups: CC(N)=O; CC(=O)O; CNC; COC(=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: Terpene lactones
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Sesquiterpenoids
NP Classifier Class: Guaiane sesquiterpenoids
Synonymous chemical names:
saussureamine c, Saussureamine C
External chemical identifiers:
CID:CID_9998735; ChEMBL:CHEMBL3220830; ZINC:ZINC000013906701; SureChEMBL:SCHEMBL1231060
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Saussureamine C
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 362.43
Log P RDKit 0.99
Topological polar surface area (Å2) RDKit 118.72
Number of hydrogen bond acceptors RDKit 5
Number of hydrogen bond donors RDKit 3
Number of carbon atoms RDKit 19
Number of heavy atoms RDKit 26
Number of heteroatoms RDKit 7
Number of nitrogen atoms RDKit 2
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 6
Stereochemical complexity RDKit 0.32
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 7
Number of sp3 hybridized carbon atoms RDKit 12
Shape complexity RDKit 0.63
Number of rotatable bonds RDKit 5
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
Saussureamine C
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 Good
Pfizer 3/75 rule RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.48
Saussureamine C
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Very soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -9.57
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 No