1,5,5,9-Tetramethyl-13-oxatricyclo [8.3.0.0.(4.9)]tridecane
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | 1,5,5,9-Tetramethyl-13-oxatricyclo [8.3.0.0.(4.9)]tridecane |
| CAS number | 3738-00-9 |
| COE number | 10514 |
| JECFA number | 1240 |
| Flavouring type | substances |
| FL No. | 13.072 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | |
| Reference body | EFSA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 107166 |
| IUPAC Name | 3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran |
| InChI | InChI=1S/C16H28O/c1-14(2)8-5-9-15(3)12(14)6-10-16(4)13(15)7-11-17-16/h12-13H,5-11H2,1-4H3 |
| InChI Key | YPZUZOLGGMJZJO-UHFFFAOYSA-N |
| Canonical SMILES | CC1(CCCC2(C1CCC3(C2CCO3)C)C)C |
| Molecular Formula | C16H28O |
| Wikipedia | ambroxan |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 236.399 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 0 |
| Complexity | 322.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B 4 I A A A A A A A A A A A A A A A A A A A A S A A A A A w Y A A A A A A A A E j A A A A A G g A A A A A A D 0 S g g A I C A A A A B 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 I A A A A C A A A E A A A A A A G A w P A P g A A A A A A A A A D A A A Y A A D A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 9.2 |
| Monoisotopic Mass | 236.214 |
| Exact Mass | 236.214 |
| XLogP3 | None |
| XLogP3-AA | 4.7 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 4 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9868 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.6849 |
| P-glycoprotein Substrate | Substrate | 0.5115 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6297 |
| Inhibitor | 0.7764 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.6607 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.4426 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8041 |
| CYP450 2D6 Substrate | Non-substrate | 0.7652 |
| CYP450 3A4 Substrate | Substrate | 0.6627 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8075 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6488 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9192 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.5693 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9360 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7931 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9004 |
| Non-inhibitor | 0.5883 | |
| AMES Toxicity | Non AMES toxic | 0.9575 |
| Carcinogens | Non-carcinogens | 0.8116 |
| Fish Toxicity | High FHMT | 0.8849 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9370 |
| Honey Bee Toxicity | High HBT | 0.7874 |
| Biodegradation | Not ready biodegradable | 0.9548 |
| Acute Oral Toxicity | III | 0.8160 |
| Carcinogenicity (Three-class) | Non-required | 0.5560 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.3163 | LogS |
| Caco-2 Permeability | 1.5907 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7825 | LD50, mol/kg |
| Fish Toxicity | 1.0641 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.9423 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Naphthofurans |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Naphthofurans |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Substituents | Naphthofuran - Tetrahydrofuran - Oxacycle - Ether - Dialkyl ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aliphatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as naphthofurans. These are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. |
From ClassyFire