IMPPAT Phytochemical information: 
Salannolactam 21
Salannolactam 21
Summary

SMILES: COC(=O)CC1[C@@]2(C)[C@@H](OC(=O)/C(=C/C)/C)C[C@H]([C@@]3([C@@H]2[C@H]([C@@H]2[C@@]1(C)C1=C(C)[C@@H](C[C@H]1O2)C1=CCNC1=O)OC3)C)OC(=O)C
InChI: InChI=1S/C34H45NO9/c1-9-16(2)31(39)44-24-14-23(42-18(4)36)32(5)15-41-27-28(32)33(24,6)22(13-25(37)40-8)34(7)26-17(3)20(12-21(26)43-29(27)34)19-10-11-35-30(19)38/h9-10,20-24,27-29H,11-15H2,1-8H3,(H,35,38)/b16-9+/t20-,21-,22?,23-,24+,27-,28+,29-,32-,33+,34-/m1/s1
InChIKey: ARQFJAOVFLFHON-IDCZLCEFSA-N
DeepSMILES: COC=O)CC[C@@]C)[C@@H]OC=O)/C=C/C))/C))))C[C@H][C@@][C@@H]6[C@H][C@@H][C@@]%10C)C=CC)[C@@H]C[C@H]5O8)))C=CCNC5=O)))))))))))OC5))))C))OC=O)C
Scaffold Graph/Node/Bond level: O=C1NCC=C1C1C=C2C(C1)OC1C2CC2CCCC3COC1C32
Scaffold Graph/Node level: OC1NCCC1C1CC2OC3C(CC4CCCC5COC3C54)C2C1
Scaffold Graph level: CC1CCCC1C1CC2CC3C(CC4CCCC5CCC3C54)C2C1
Functional groups: COC(C)=O; C/C=C(\C)C(=O)OC; CC(=C(C)C)C; COC; CC1=CCNC1=O; CC(=O)OC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organoheterocyclic compounds
ClassyFire Class: Naphthofurans
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Triterpenoids
NP Classifier Class: Limonoids
Synonymous chemical names:
salannolactam-(21), salannolactam 21
External chemical identifiers:
CID:CID_6442937
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Salannolactam 21
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 611.73
Log P RDKit 3.59
Topological polar surface area (Å2) RDKit 126.46
Number of hydrogen bond acceptors RDKit 9
Number of hydrogen bond donors RDKit 1
Number of carbon atoms RDKit 34
Number of heavy atoms RDKit 44
Number of heteroatoms RDKit 10
Number of nitrogen atoms RDKit 1
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 11
Stereochemical complexity RDKit 0.32
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 10
Number of sp3 hybridized carbon atoms RDKit 24
Shape complexity RDKit 0.71
Number of rotatable bonds RDKit 8
Number of aliphatic carbocycles RDKit 3
Number of aliphatic heterocycles RDKit 3
Number of aliphatic rings RDKit 6
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 6
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 6
Salannolactam 21
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 0.20757
Salannolactam 21
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 -8.19
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 3
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