GALBANUM, RESIN (FERULA SPP.)
General Information
| Mainterm | GALBANUM, RESIN (FERULA SPP.) |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 9000-24-2 |
| Regnum |
172.510 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 131750174 |
| IUPAC Name | (6Z,8E)-undeca-6,8,10-trien-2-one;(6E,8E)-undeca-6,8,10-trien-2-one;(6Z,8E)-undeca-6,8,10-trien-3-one;(6E,8E)-undeca-6,8,10-trien-3-one;(6Z,8E)-undeca-6,8,10-trien-4-one;(6E,8E)-undeca-6,8,10-trien-4-one |
| InChI | InChI=1S/6C11H16O/c2*1-3-4-5-6-7-8-9-10-11(2)12;2*1-3-5-6-7-8-9-10-11(12)4-2;2*1-3-5-6-7-8-10-11(12)9-4-2/h2*3-7H,1,8-10H2,2H3;4*3,5-8H,1,4,9-10H2,2H3/b5-4+,7-6+;5-4+,7-6-;6-5+,8-7+;6-5+,8-7-;6-5+,8-7+;6-5+,8-7- |
| InChI Key | WEFHSZAZNMEWKJ-KEDVMYETSA-N |
| Canonical SMILES | CCCC(=O)CC=CC=CC=C.CCCC(=O)CC=CC=CC=C.CCC(=O)CCC=CC=CC=C.CCC(=O)CCC=CC=CC=C.CC(=O)CCCC=CC=CC=C.CC(=O)CCCC=CC=CC=C |
| Molecular Formula | C66H96O6 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 985.488 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 36 |
| Complexity | 562.0 |
| CACTVS Substructure Key Fingerprint | A A A D c f B 8 O A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A G g A A A A A A C A S A g A A C A A A A A A C I A K B S A A A A A A A g A A A I C A E A A A g I A B I A A Q A A A A A A g A A I g A M I A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 102.0 |
| Monoisotopic Mass | 984.721 |
| Exact Mass | 984.721 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 72 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 12 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 6 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9722 |
| Human Intestinal Absorption | HIA+ | 0.9756 |
| Caco-2 Permeability | Caco2+ | 0.7256 |
| P-glycoprotein Substrate | Non-substrate | 0.5771 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.5229 |
| Non-inhibitor | 0.5560 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9208 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5878 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8596 |
| CYP450 2D6 Substrate | Non-substrate | 0.8619 |
| CYP450 3A4 Substrate | Non-substrate | 0.5564 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6040 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8794 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9270 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8809 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7238 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8490 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8547 |
| Non-inhibitor | 0.8968 | |
| AMES Toxicity | Non AMES toxic | 0.9230 |
| Carcinogens | Carcinogens | 0.5513 |
| Fish Toxicity | High FHMT | 0.9422 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9854 |
| Honey Bee Toxicity | High HBT | 0.7476 |
| Biodegradation | Ready biodegradable | 0.7969 |
| Acute Oral Toxicity | III | 0.7941 |
| Carcinogenicity (Three-class) | Non-required | 0.7242 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.4170 | LogS |
| Caco-2 Permeability | 1.0051 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0073 | LD50, mol/kg |
| Fish Toxicity | 0.7148 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.1946 | pIGC50, ug/L |
From admetSAR