SCLAREOLIDE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | SCLAREOLIDE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 564-20-5 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 929262 |
| IUPAC Name | (3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one |
| InChI | InChI=1S/C16H26O2/c1-14(2)7-5-8-15(3)11(14)6-9-16(4)12(15)10-13(17)18-16/h11-12H,5-10H2,1-4H3/t11-,12+,15-,16+/m0/s1 |
| InChI Key | IMKJGXCIJJXALX-SHUKQUCYSA-N |
| Canonical SMILES | CC1(CCCC2(C1CCC3(C2CC(=O)O3)C)C)C |
| Molecular Formula | C16H26O2 |
| Wikipedia | Sclareolide |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 250.382 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 0 |
| Complexity | 387.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B 4 M 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 A g A A C C A A A B A A I A A C Q C A A A A A A A A A A A A A E A A A A A A B I A A A A C A A A E A A A A A A G K y P C 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 | 26.3 |
| Monoisotopic Mass | 250.193 |
| Exact Mass | 250.193 |
| XLogP3 | None |
| XLogP3-AA | 4.3 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Defined Atom Stereocenter Count | 4 |
| Undefined Atom Stereocenter Count | 0 |
| 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+ | 0.9671 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.7360 |
| P-glycoprotein Substrate | Substrate | 0.5000 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.5228 |
| Inhibitor | 0.7311 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7654 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5110 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7634 |
| CYP450 2D6 Substrate | Non-substrate | 0.8401 |
| CYP450 3A4 Substrate | Substrate | 0.7031 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9046 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8265 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9523 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.8698 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9029 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9559 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9395 |
| Non-inhibitor | 0.7839 | |
| AMES Toxicity | Non AMES toxic | 0.9504 |
| Carcinogens | Non-carcinogens | 0.8913 |
| Fish Toxicity | High FHMT | 0.9556 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9549 |
| Honey Bee Toxicity | High HBT | 0.8296 |
| Biodegradation | Not ready biodegradable | 0.9724 |
| Acute Oral Toxicity | III | 0.8554 |
| Carcinogenicity (Three-class) | Non-required | 0.6186 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.6065 | LogS |
| Caco-2 Permeability | 1.5129 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9579 | LD50, mol/kg |
| Fish Toxicity | 0.9684 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.9622 | 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 - Gamma butyrolactone - Tetrahydrofuran - Lactone - Carboxylic acid ester - Oxacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - 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