IMPPAT Phytochemical information: 
Salviandulin E
Salviandulin E
Summary

SMILES: O[C@H]1CC2=C(C)C3=C(C=C[C@]42C(=C1)C(=O)OC4)C(=O)O[C@H]3c1cocc1
InChI: InChI=1S/C20H16O6/c1-10-14-6-12(21)7-15-19(23)25-9-20(14,15)4-2-13-16(10)17(26-18(13)22)11-3-5-24-8-11/h2-5,7-8,12,17,21H,6,9H2,1H3/t12-,17-,20-/m0/s1
InChIKey: OHRYPZSDRFBQMN-JTBRQZTESA-N
DeepSMILES: O[C@H]CC=CC)C=CC=C[C@@]7C=C%11)C=O)OC5)))))))C=O)O[C@H]5ccocc5
Scaffold Graph/Node/Bond level: O=C1OCC23C=CC4=C(C=C2CCC=C13)C(c1ccoc1)OC4=O
Scaffold Graph/Node level: OC1OC(C2CCOC2)C2CC3CCCC4C(O)OCC34CCC12
Scaffold Graph level: CC1CC(C2CCCC2)C2CC3CCCC4C(C)CCC34CCC12
Functional groups: CO; CC1=C(C)C2=C(C=CC1)C(=O)OC2; CC=C1CCOC1=O; coc
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organoheterocyclic compounds
ClassyFire Class: Lactones
ClassyFire Subclass: Gamma butyrolactones
NP Classifier Biosynthetic pathway: Terpenoids
Synonymous chemical names:
Salviandulin E, salviandulin e
External chemical identifiers:
CID:CID_102251629
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Salviandulin E
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 352.34
Log P RDKit 2.29
Topological polar surface area (Å2) RDKit 85.97
Number of hydrogen bond acceptors RDKit 6
Number of hydrogen bond donors RDKit 1
Number of carbon atoms RDKit 20
Number of heavy atoms RDKit 26
Number of heteroatoms RDKit 6
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 3
Stereochemical complexity RDKit 0.15
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 14
Number of sp3 hybridized carbon atoms RDKit 6
Shape complexity RDKit 0.3
Number of rotatable bonds RDKit 1
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 1
Number of aromatic rings RDKit 1
Total number of rings RDKit 5
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 1
Number of saturated rings RDKit 1
Number of Smallest Set of Smallest Rings (SSSR) RDKit 5
Salviandulin 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 Good
GSK 4/400 filter RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.780733
Salviandulin E
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -7.92
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 1
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME Yes
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No