Naphthalene, 1,2,3,4,4a,5,6,8a-octahydro-4a,8-dimethyl-2-(1-methylethenyl)-, [2R-(2alpha,4aalpha,8abeta)]-
| Internal ID | 9b961144-cdb3-489d-bd69-6abe0405b3e3 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids |
| IUPAC Name | (3S,8aS)-5,8a-dimethyl-3-prop-1-en-2-yl-2,3,4,4a,7,8-hexahydro-1H-naphthalene |
| SMILES (Canonical) | CC1=CCCC2(C1CC(CC2)C(=C)C)C |
| SMILES (Isomeric) | CC1=CCC[C@@]2(C1C[C@H](CC2)C(=C)C)C |
| InChI | InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h6,13-14H,1,5,7-10H2,2-4H3/t13-,14?,15-/m0/s1 |
| InChI Key | OZQAPQSEYFAMCY-LWEDLAQUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H24 |
| Molecular Weight | 204.35 g/mol |
| Exact Mass | 204.187800766 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 4.73 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| Naphthalene, 1,2,3,4,4a,5,6,8a-octahydro-4a,8-dimethyl-2-(1-methylethenyl)-, [2R-(2.alpha.,4a.alpha.,8a.beta.)]- |
| OZQAPQSEYFAMCY-LWEDLAQUSA-N |
| 2-Isopropenyl-4a,8-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalene # |
![2D Structure of Naphthalene, 1,2,3,4,4a,5,6,8a-octahydro-4a,8-dimethyl-2-(1-methylethenyl)-, [2R-(2alpha,4aalpha,8abeta)]-](https://plantaedb.com/storage/docs/compounds/2023/07/b87de680-2554-11ee-b192-2ddb4b8817ff.jpg "2D Structure of Naphthalene, 1,2,3,4,4a,5,6,8a-octahydro-4a,8-dimethyl-2-(1-methylethenyl)-, [2R-(2alpha,4aalpha,8abeta)]-")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9926 | 99.26% |
| Caco-2 | + | 0.8632 | 86.32% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Lysosomes | 0.7525 | 75.25% |
| OATP2B1 inhibitior | - | 0.8472 | 84.72% |
| OATP1B1 inhibitior | + | 0.9547 | 95.47% |
| OATP1B3 inhibitior | + | 0.8939 | 89.39% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.8158 | 81.58% |
| P-glycoprotein inhibitior | - | 0.9536 | 95.36% |
| P-glycoprotein substrate | - | 0.8131 | 81.31% |
| CYP3A4 substrate | + | 0.5282 | 52.82% |
| CYP2C9 substrate | - | 0.7731 | 77.31% |
| CYP2D6 substrate | - | 0.7252 | 72.52% |
| CYP3A4 inhibition | - | 0.7309 | 73.09% |
| CYP2C9 inhibition | - | 0.6961 | 69.61% |
| CYP2C19 inhibition | - | 0.5830 | 58.30% |
| CYP2D6 inhibition | - | 0.9238 | 92.38% |
| CYP1A2 inhibition | - | 0.7962 | 79.62% |
| CYP2C8 inhibition | - | 0.7740 | 77.40% |
| CYP inhibitory promiscuity | - | 0.6408 | 64.08% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7800 | 78.00% |
| Carcinogenicity (trinary) | Warning | 0.4497 | 44.97% |
| Eye corrosion | - | 0.9143 | 91.43% |
| Eye irritation | + | 0.7455 | 74.55% |
| Skin irritation | - | 0.5915 | 59.15% |
| Skin corrosion | - | 0.9580 | 95.80% |
| Ames mutagenesis | - | 0.8500 | 85.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6522 | 65.22% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.5588 | 55.88% |
| skin sensitisation | + | 0.8210 | 82.10% |
| Respiratory toxicity | - | 0.6333 | 63.33% |
| Reproductive toxicity | - | 0.6111 | 61.11% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.5726 | 57.26% |
| Acute Oral Toxicity (c) | III | 0.8468 | 84.68% |
| Estrogen receptor binding | - | 0.8844 | 88.44% |
| Androgen receptor binding | - | 0.6861 | 68.61% |
| Thyroid receptor binding | - | 0.7887 | 78.87% |
| Glucocorticoid receptor binding | - | 0.7185 | 71.85% |
| Aromatase binding | - | 0.7407 | 74.07% |
| PPAR gamma | - | 0.7479 | 74.79% |
| Honey bee toxicity | - | 0.8582 | 85.82% |
| Biodegradation | + | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.78% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.96% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.24% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.94% | 97.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.48% | 92.94% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.75% | 93.04% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.48% | 100.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.85% | 97.21% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.00% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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