(1S,4S,4aS)-1-Isopropyl-4,7-dimethyl-1,2,3,4,4a,5-hexahydronaphthalene
| Internal ID | b4884a3b-5d57-41ab-96ba-5c35c4646801 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (1S,4S,4aS)-4,7-dimethyl-1-propan-2-yl-1,2,3,4,4a,5-hexahydronaphthalene |
| SMILES (Canonical) | CC1CCC(C2=CC(=CCC12)C)C(C)C |
| SMILES (Isomeric) | C[C@H]1CC[C@H](C2=CC(=CC[C@@H]12)C)C(C)C |
| InChI | InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5,9-10,12-14H,6-8H2,1-4H3/t12-,13-,14-/m0/s1 |
| InChI Key | JOCWPECWTZZSSX-IHRRRGAJSA-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 | 4.50 |
| Atomic LogP (AlogP) | 4.58 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| (1S,4S,4aS)-1-Isopropyl-4,7-dimethyl-1,2,3,4,4a,5-hexahydronaphthalene |
| JOCWPECWTZZSSX-IHRRRGAJSA-N |
| Naphthalene, 1,2,3,4,4a,5-hexahydro-4,7-dimethyl-1-(1-methylethyl)-, (1S,4S,4aS)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9958 | 99.58% |
| Caco-2 | + | 0.9144 | 91.44% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Lysosomes | 0.5537 | 55.37% |
| OATP2B1 inhibitior | - | 0.8551 | 85.51% |
| OATP1B1 inhibitior | + | 0.9441 | 94.41% |
| OATP1B3 inhibitior | + | 0.9372 | 93.72% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.9166 | 91.66% |
| P-glycoprotein inhibitior | - | 0.9704 | 97.04% |
| P-glycoprotein substrate | - | 0.6624 | 66.24% |
| CYP3A4 substrate | - | 0.5546 | 55.46% |
| CYP2C9 substrate | - | 0.8153 | 81.53% |
| CYP2D6 substrate | - | 0.7357 | 73.57% |
| CYP3A4 inhibition | - | 0.9302 | 93.02% |
| CYP2C9 inhibition | - | 0.7071 | 70.71% |
| CYP2C19 inhibition | - | 0.6441 | 64.41% |
| CYP2D6 inhibition | - | 0.9182 | 91.82% |
| CYP1A2 inhibition | - | 0.7018 | 70.18% |
| CYP2C8 inhibition | - | 0.9137 | 91.37% |
| CYP inhibitory promiscuity | - | 0.5755 | 57.55% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8000 | 80.00% |
| Carcinogenicity (trinary) | Non-required | 0.4521 | 45.21% |
| Eye corrosion | - | 0.8793 | 87.93% |
| Eye irritation | - | 0.7724 | 77.24% |
| Skin irritation | - | 0.6267 | 62.67% |
| Skin corrosion | - | 0.9223 | 92.23% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7101 | 71.01% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.5950 | 59.50% |
| skin sensitisation | + | 0.8661 | 86.61% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | - | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.7015 | 70.15% |
| Acute Oral Toxicity (c) | III | 0.7138 | 71.38% |
| Estrogen receptor binding | - | 0.9149 | 91.49% |
| Androgen receptor binding | - | 0.6393 | 63.93% |
| Thyroid receptor binding | - | 0.7525 | 75.25% |
| Glucocorticoid receptor binding | - | 0.7976 | 79.76% |
| Aromatase binding | - | 0.9391 | 93.91% |
| PPAR gamma | - | 0.8133 | 81.33% |
| Honey bee toxicity | - | 0.8953 | 89.53% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.7300 | 73.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 91.85% | 94.80% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.48% | 97.25% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 90.44% | 86.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.38% | 98.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.13% | 93.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.04% | 96.09% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 87.19% | 89.62% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.73% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.27% | 97.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.25% | 96.43% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.16% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.57% | 100.00% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 82.47% | 99.18% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 82.34% | 97.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 91723677 |
| LOTUS | LTS0053527 |
| wikiData | Q77502425 |