(S)-nephthenol
| Internal ID | 7d735bf2-a23a-4785-a12b-10b5c9ae4cfd |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Cembrane diterpenoids |
| IUPAC Name | 2-[(1S,3E,7E,11E)-4,8,12-trimethylcyclotetradeca-3,7,11-trien-1-yl]propan-2-ol |
| SMILES (Canonical) | CC1=CCCC(=CCC(CCC(=CCC1)C)C(C)(C)O)C |
| SMILES (Isomeric) | C/C/1=C\CC/C(=C/C[C@H](CC/C(=C/CC1)/C)C(C)(C)O)/C |
| InChI | InChI=1S/C20H34O/c1-16-8-6-10-17(2)12-14-19(20(4,5)21)15-13-18(3)11-7-9-16/h8,11-12,19,21H,6-7,9-10,13-15H2,1-5H3/b16-8+,17-12+,18-11+/t19-/m1/s1 |
| InChI Key | ZJWQYSDAWSDJRA-ZSAANFQCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H34O |
| Molecular Weight | 290.50 g/mol |
| Exact Mass | 290.260965704 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 5.96 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| (S)-(+)-nephthenol |
| CHEBI:193073 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9929 | 99.29% |
| Caco-2 | + | 0.8667 | 86.67% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Lysosomes | 0.4421 | 44.21% |
| OATP2B1 inhibitior | - | 0.8522 | 85.22% |
| OATP1B1 inhibitior | + | 0.9715 | 97.15% |
| OATP1B3 inhibitior | + | 0.9239 | 92.39% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.4791 | 47.91% |
| P-glycoprotein inhibitior | - | 0.7838 | 78.38% |
| P-glycoprotein substrate | - | 0.9262 | 92.62% |
| CYP3A4 substrate | - | 0.5876 | 58.76% |
| CYP2C9 substrate | - | 0.5790 | 57.90% |
| CYP2D6 substrate | - | 0.7630 | 76.30% |
| CYP3A4 inhibition | - | 0.8499 | 84.99% |
| CYP2C9 inhibition | - | 0.5563 | 55.63% |
| CYP2C19 inhibition | - | 0.6210 | 62.10% |
| CYP2D6 inhibition | - | 0.9308 | 93.08% |
| CYP1A2 inhibition | - | 0.7261 | 72.61% |
| CYP2C8 inhibition | - | 0.7092 | 70.92% |
| CYP inhibitory promiscuity | - | 0.7255 | 72.55% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7528 | 75.28% |
| Carcinogenicity (trinary) | Non-required | 0.5749 | 57.49% |
| Eye corrosion | - | 0.8491 | 84.91% |
| Eye irritation | - | 0.7458 | 74.58% |
| Skin irritation | + | 0.7414 | 74.14% |
| Skin corrosion | - | 0.9655 | 96.55% |
| Ames mutagenesis | - | 0.9500 | 95.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7937 | 79.37% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | + | 0.5178 | 51.78% |
| skin sensitisation | + | 0.8579 | 85.79% |
| Respiratory toxicity | - | 0.8333 | 83.33% |
| Reproductive toxicity | - | 0.8444 | 84.44% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.6819 | 68.19% |
| Acute Oral Toxicity (c) | IV | 0.4987 | 49.87% |
| Estrogen receptor binding | - | 0.5637 | 56.37% |
| Androgen receptor binding | - | 0.8506 | 85.06% |
| Thyroid receptor binding | + | 0.6284 | 62.84% |
| Glucocorticoid receptor binding | + | 0.6114 | 61.14% |
| Aromatase binding | - | 0.6489 | 64.89% |
| PPAR gamma | + | 0.7366 | 73.66% |
| Honey bee toxicity | - | 0.9536 | 95.36% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9759 | 97.59% |
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 | 96.96% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.01% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.17% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.01% | 95.56% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 84.27% | 93.99% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.34% | 96.43% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.28% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.82% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.44% | 93.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.49% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11851248 |
| LOTUS | LTS0025327 |
| wikiData | Q105378221 |