IMPPAT Phytochemical information: 
Creticoside E
Creticoside E
Summary

SMILES: OC[C@H]1O[C@@H](O[C@@H]2CC(C)(C)[C@@H]3[C@](C2)(C)[C@@H]2CC[C@@H]4C[C@@]2(C[C@H]3O)[C@@H](O)C4=C)[C@@H]([C@H]([C@@H]1O)O)O
InChI: InChI=1S/C26H42O8/c1-12-13-5-6-17-25(4)9-14(33-23-20(31)19(30)18(29)16(11-27)34-23)8-24(2,3)21(25)15(28)10-26(17,7-13)22(12)32/h13-23,27-32H,1,5-11H2,2-4H3/t13-,14-,15-,16-,17+,18-,19+,20-,21-,22+,23-,25+,26+/m1/s1
InChIKey: CFDAEDZLKXQHSQ-RNUQGVEPSA-N
DeepSMILES: OC[C@H]O[C@@H]O[C@@H]CCC)C)[C@@H][C@]C6)C)[C@@H]CC[C@@H]C[C@@]6C[C@H]%10O)))[C@@H]O)C5=C)))))))))))))))[C@@H][C@H][C@@H]6O))O))O
Scaffold Graph/Node/Bond level: C=C1CC23CCC4CCC(OC5CCCCO5)CC4C2CCC1C3
Scaffold Graph/Node level: CC1CC23CCC4CCC(OC5CCCCO5)CC4C2CCC1C3
Scaffold Graph level: CC1CC23CCC4CCC(CC5CCCCC5)CC4C2CCC1C3
Functional groups: CO; CO[C@@H](C)OC; C=C(C)C
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like molecules
ClassyFire Class: Prenol lipids
ClassyFire Subclass: Terpene glycosides
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Diterpenoids
NP Classifier Class: Kaurane and Phyllocladane diterpenoids|Norkaurane diterpenoids
Synonymous chemical names:
creticoside e
External chemical identifiers:
CID:CID_102239679; ZINC:ZINC000255201922
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Creticoside E
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 482.61
Log P RDKit 0.71
Topological polar surface area (Å2) RDKit 139.84
Number of hydrogen bond acceptors RDKit 8
Number of hydrogen bond donors RDKit 6
Number of carbon atoms RDKit 26
Number of heavy atoms RDKit 34
Number of heteroatoms RDKit 8
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 13
Stereochemical complexity RDKit 0.5
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 2
Number of sp3 hybridized carbon atoms RDKit 24
Shape complexity RDKit 0.92
Number of rotatable bonds RDKit 3
Number of aliphatic carbocycles RDKit 4
Number of aliphatic heterocycles RDKit 1
Number of aliphatic rings RDKit 5
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 5
Number of saturated carbocycles RDKit 4
Number of saturated heterocycles RDKit 1
Number of saturated rings RDKit 5
Number of Smallest Set of Smallest Rings (SSSR) RDKit 5
Creticoside E
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 1
Lipinski’s rule of 5 RDKit Passed
Number of Ghose rule violations RDKit 2
Ghose rule RDKit Failed
Veber rule RDKit Good
Egan rule RDKit Bad
GSK 4/400 rule RDKit Bad
Pfizer 3/75 rule RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.26
Creticoside 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 -8.43
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 2
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