IMPPAT Phytochemical information: 
Isoiridogermanal

Isoiridogermanal
Summary

SMILES: OCCC[C@@H]1/C(=C(\C=O)/C)/CC[C@]([C@@]1(C)CC/C=C(/[C@@H](C/C=C(/CCC=C(C)C)\C)O)\C)(C)O
InChI: InChI=1S/C30H50O4/c1-22(2)11-8-12-23(3)15-16-28(33)24(4)13-9-18-29(6)27(14-10-20-31)26(25(5)21-32)17-19-30(29,7)34/h11,13,15,21,27-28,31,33-34H,8-10,12,14,16-20H2,1-7H3/b23-15+,24-13+,26-25-/t27-,28-,29+,30+/m1/s1
InChIKey: KVTCHSWVSFQOTP-YFPNSAJKSA-N
DeepSMILES: OCCC[C@@H]/C=C\C=O))/C))/CC[C@][C@@]6C)CC/C=C/[C@@H]C/C=C/CCC=CC)C)))))\C))))O))\C))))))C)O
Scaffold Graph/Node/Bond level: C=C1CCCCC1
Scaffold Graph/Node level: CC1CCCCC1
Scaffold Graph level: CC1CCCCC1
Functional groups: CO; C/C(=C(\C)C=O)C; C/C=C(\C)C; C/C=C(/C)C; CC=C(C)C
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like molecules
ClassyFire Class: Prenol lipids
ClassyFire Subclass: Sesterterpenoids
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Triterpenoids
NP Classifier Class: Acyclic triterpenoids
Synonymous chemical names:
isoiridogermanal, Isoiridogermanal
External chemical identifiers:
CID:CID_44559084; ChEMBL:CHEMBL463402; ZINC:ZINC000100159215
Chemical structure download


Isoiridogermanal
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 474.73
Log P RDKit 6.61
Topological polar surface area (Å2) RDKit 77.76
Number of hydrogen bond acceptors RDKit 4
Number of hydrogen bond donors RDKit 3
Number of carbon atoms RDKit 30
Number of heavy atoms RDKit 34
Number of heteroatoms RDKit 4
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 4
Stereochemical complexity RDKit 0.13
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 13
Number of aliphatic carbocycles RDKit 1
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 1
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 1
Number of saturated carbocycles RDKit 1
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 1
Number of Smallest Set of Smallest Rings (SSSR) RDKit 1


Isoiridogermanal
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 3
Ghose rule RDKit Failed
Veber rule RDKit Bad
Egan rule RDKit Bad
GSK 4/400 rule RDKit Bad
Pfizer 3/75 rule RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.16


Isoiridogermanal
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME 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 -6.46
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 0
CYP1A2 inhibitor SwissADME Yes
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME Yes
CYP2D6 inhibitor SwissADME Yes
CYP3A4 inhibitor SwissADME Yes
P-glycoprotein substrate SwissADME No