IMPPAT Phytochemical information: 
Sendanal
Sendanal
Summary

SMILES: O=C[C@]1(C)[C@H](OC(=O)C)C[C@@H]([C@]2([C@H]1[C@@H](O)[C@@H](O)[C@@]1([C@@H]2C[C@@H]([C@@]2(C1=CC[C@H]2c1ccoc1)C)OC(=O)C)C)C)O
InChI: InChI=1S/C30H40O9/c1-15(32)38-22-12-21(34)30(6)20-11-23(39-16(2)33)28(4)18(17-9-10-37-13-17)7-8-19(28)29(20,5)26(36)24(35)25(30)27(22,3)14-31/h8-10,13-14,18,20-26,34-36H,7,11-12H2,1-6H3/t18-,20-,21-,22+,23-,24+,25-,26+,27+,28-,29-,30-/m0/s1
InChIKey: LVCRDBDRGJGTDB-RQZSYWDKSA-N
DeepSMILES: O=C[C@]C)[C@H]OC=O)C)))C[C@@H][C@][C@H]6[C@@H]O)[C@@H]O)[C@@][C@@H]6C[C@@H][C@@]C6=CC[C@H]5cccoc5)))))))))C))OC=O)C))))))C)))))C))O
Scaffold Graph/Node/Bond level: C1=C2C(CCC3C2CCC2CCCCC23)C(c2ccoc2)C1
Scaffold Graph/Node level: C1CCC2C(C1)CCC1C2CCC2C(C3CCOC3)CCC21
Scaffold Graph level: C1CCC2C(C1)CCC1C2CCC2C(C3CCCC3)CCC21
Functional groups: CC=O; CC(=O)OC; CO; CC=C(C)C; coc
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like molecules
ClassyFire Class: Prenol lipids
ClassyFire Subclass: Triterpenoids
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Triterpenoids
NP Classifier Class: Limonoids
Synonymous chemical names:
sendenal
External chemical identifiers:
CID:CID_101967116
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Sendanal
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 544.64
Log P RDKit 2.92
Topological polar surface area (Å2) RDKit 143.5
Number of hydrogen bond acceptors RDKit 9
Number of hydrogen bond donors RDKit 3
Number of carbon atoms RDKit 30
Number of heavy atoms RDKit 39
Number of heteroatoms RDKit 9
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 12
Stereochemical complexity RDKit 0.4
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 9
Number of sp3 hybridized carbon atoms RDKit 21
Shape complexity RDKit 0.7
Number of rotatable bonds RDKit 6
Number of aliphatic carbocycles RDKit 4
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 4
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 1
Number of aromatic rings RDKit 1
Total number of rings RDKit 5
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 5
Sendanal
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 Good
GSK 4/400 filter RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.296069
Sendanal
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Moderately soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME Low
Log Kp (Skin permeation, cm/s) SwissADME -8.37
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 Yes
P-glycoprotein substrate SwissADME Yes