IMPPAT Phytochemical information: 
Saussureamine E
Saussureamine E
Summary

SMILES: C=C1CC[C@H]([C@]2([C@H]1[C@H]1OC[C@H]([C@@H]1CC2)CN1CCC[C@H]1C(=O)O)C)O
InChI: InChI=1S/C20H31NO4/c1-12-5-6-16(22)20(2)8-7-14-13(11-25-18(14)17(12)20)10-21-9-3-4-15(21)19(23)24/h13-18,22H,1,3-11H2,2H3,(H,23,24)/t13-,14+,15+,16-,17-,18+,20+/m1/s1
InChIKey: ZADAXYKZUWBGBO-LOYNAMIBSA-N
DeepSMILES: C=CCC[C@H][C@][C@H]6[C@H]OC[C@H][C@@H]5CC9)))CNCCC[C@H]5C=O)O)))))))))))))C))O
Scaffold Graph/Node/Bond level: C=C1CCCC2CCC3C(CN4CCCC4)COC3C12
Scaffold Graph/Node level: CC1CCCC2CCC3C(CN4CCCC4)COC3C12
Scaffold Graph level: CC1CCCC2CCC3C(CC4CCCC4)CCC3C12
Functional groups: C=C(C)C; COC; CN(C)C; CC(=O)O; CO
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organoheterocyclic compounds
ClassyFire Class: Naphthofurans
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Sesquiterpenoids
NP Classifier Class: Eudesmane sesquiterpenoids
Synonymous chemical names:
saussureamine e, Saussureamine E
External chemical identifiers:
CID:CID_101641686
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Saussureamine E
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 349.47
Log P RDKit 2.29
Topological polar surface area (Å2) RDKit 70
Number of hydrogen bond acceptors RDKit 4
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 1
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 7
Stereochemical complexity RDKit 0.35
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 3
Number of sp3 hybridized carbon atoms RDKit 17
Shape complexity RDKit 0.85
Number of rotatable bonds RDKit 3
Number of aliphatic carbocycles RDKit 2
Number of aliphatic heterocycles RDKit 2
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 2
Number of saturated heterocycles RDKit 2
Number of saturated rings RDKit 4
Number of Smallest Set of Smallest Rings (SSSR) RDKit 4
Saussureamine E
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 Bad
GSK 4/400 filter RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.765271
Saussureamine E
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 Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -8.62
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