IMPPAT Phytochemical information: 
Teugin
Teugin
Summary

SMILES: O[C@@H]1C=C2C(=O)OC[C@]32[C@H](C1)[C@@]1(C[C@H](OC1=O)c1ccoc1)[C@@H](C[C@H]3O)C
InChI: InChI=1S/C20H22O7/c1-10-4-16(22)20-9-26-17(23)13(20)5-12(21)6-15(20)19(10)7-14(27-18(19)24)11-2-3-25-8-11/h2-3,5,8,10,12,14-16,21-22H,4,6-7,9H2,1H3/t10-,12-,14+,15-,16-,19-,20+/m1/s1
InChIKey: JKNRUJAHBRZVTP-VFVLLFFMSA-N
DeepSMILES: O[C@@H]C=CC=O)OC[C@@]5[C@H]C9)[C@@]C[C@H]OC5=O)))cccoc5)))))))[C@@H]C[C@H]6O)))C
Scaffold Graph/Node/Bond level: O=C1OCC23CCCC4(CC(c5ccoc5)OC4=O)C2CCC=C13
Scaffold Graph/Node level: OC1OCC23CCCC4(CC(C5CCOC5)OC4O)C2CCCC13
Scaffold Graph level: CC1CCC23CCCC4(CC(C5CCCC5)CC4C)C2CCCC13
Functional groups: CO; CC=C1CCOC1=O; COC(=O)C; coc
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: Diterpenoids
NP Classifier Class: Colensane and Clerodane diterpenoids
Synonymous chemical names:
teugin, Teugin
External chemical identifiers:
CID:CID_76312390; ChEMBL:CHEMBL2269674; ZINC:ZINC000015157287; MolPort-047-145-706
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Teugin
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 374.39
Log P RDKit 1.51
Topological polar surface area (Å2) RDKit 106.2
Number of hydrogen bond acceptors RDKit 7
Number of hydrogen bond donors RDKit 2
Number of carbon atoms RDKit 20
Number of heavy atoms RDKit 27
Number of heteroatoms RDKit 7
Number of nitrogen atoms RDKit 0
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 8
Number of sp3 hybridized carbon atoms RDKit 12
Shape complexity RDKit 0.6
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 1
Number of saturated heterocycles RDKit 2
Number of saturated rings RDKit 3
Number of Smallest Set of Smallest Rings (SSSR) RDKit 5
Teugin
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 0.72
Teugin
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 -8.06
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