IMPPAT Phytochemical information: 
Euglobal G 1

Euglobal G 1
Summary

SMILES: O=Cc1c(O)c2C[C@@H]3C[C@@H]4CC([C@@]3(Oc2c(c1O)C(=O)CC(C)C)C)C4(C)C
InChI: InChI=1S/C23H30O5/c1-11(2)6-16(25)18-20(27)15(10-24)19(26)14-8-13-7-12-9-17(22(12,3)4)23(13,5)28-21(14)18/h10-13,17,26-27H,6-9H2,1-5H3/t12-,13+,17?,23-/m1/s1
InChIKey: SFBXDLHLJDQOFR-URKUHWKPSA-N
DeepSMILES: O=CccO)cC[C@@H]C[C@@H]CC[C@@]6Oc%10cc%14O))C=O)CCC)C)))))))C))C4C)C
Scaffold Graph/Node/Bond level: c1ccc2c(c1)CC1CC3CC(C3)C1O2
Scaffold Graph/Node level: C1CCC2OC3C4CC(C4)CC3CC2C1
Scaffold Graph level: C1CCC2CC3C4CC(C4)CC3CC2C1
Functional groups: cC=O; cO; cOC; cC(C)=O
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organoheterocyclic compounds
ClassyFire Class: Benzopyrans
ClassyFire Subclass: 1-benzopyrans
NP Classifier Biosynthetic pathway: Polyketides|Terpenoids
NP Classifier Superclass: Phloroglucinols
NP Classifier Class: Phloroglucinol-terpene hybrids
Synonymous chemical names:
euglobal g1
External chemical identifiers:
CID:CID_131191; SureChEMBL:SCHEMBL136022
Chemical structure download


Euglobal G 1
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 386.49
Log P RDKit 4.51
Topological polar surface area (Å2) RDKit 83.83
Number of hydrogen bond acceptors RDKit 5
Number of hydrogen bond donors RDKit 2
Number of carbon atoms RDKit 23
Number of heavy atoms RDKit 28
Number of heteroatoms RDKit 5
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 4
Stereochemical complexity RDKit 0.17
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 8
Number of sp3 hybridized carbon atoms RDKit 15
Shape complexity RDKit 0.65
Number of rotatable bonds RDKit 4
Number of aliphatic carbocycles RDKit 3
Number of aliphatic heterocycles RDKit 1
Number of aliphatic rings RDKit 4
Number of aromatic carbocycles RDKit 1
Number of aromatic heterocycles RDKit 0
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


Euglobal G 1
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 Bad
Pfizer 3/75 rule RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.59


Euglobal G 1
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 -4.97
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 Yes
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME Yes
P-glycoprotein substrate SwissADME Yes