Nakamurol A
| Internal ID | 766f8987-2547-4554-9d54-f0c61ef69c2b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 5-[(1S,4aR,5S,8aR)-4a,5,8a-trimethyl-2-methylidene-3,4,5,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-ol |
| SMILES (Canonical) | CC1CCCC2(C1(CCC(=C)C2CCC(C)(C=C)O)C)C |
| SMILES (Isomeric) | C[C@H]1CCC[C@]2([C@@]1(CCC(=C)[C@@H]2CCC(C)(C=C)O)C)C |
| InChI | InChI=1S/C20H34O/c1-7-18(4,21)13-11-17-15(2)10-14-19(5)16(3)9-8-12-20(17,19)6/h7,16-17,21H,1-2,8-14H2,3-6H3/t16-,17-,18?,19+,20+/m0/s1 |
| InChI Key | WZHSNJFVLRQIOQ-BEYVAKNWSA-N |
| Popularity | 1 reference 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 | 5.70 |
| Atomic LogP (AlogP) | 5.50 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| 5-[(1S,4Ar,5S,8aR)-4a,5,8a-trimethyl-2-methylidene-3,4,5,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-ol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9968 | 99.68% |
| Caco-2 | + | 0.7749 | 77.49% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Lysosomes | 0.5769 | 57.69% |
| OATP2B1 inhibitior | - | 0.8559 | 85.59% |
| OATP1B1 inhibitior | + | 0.8454 | 84.54% |
| OATP1B3 inhibitior | + | 0.8896 | 88.96% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.6557 | 65.57% |
| P-glycoprotein inhibitior | - | 0.8332 | 83.32% |
| P-glycoprotein substrate | - | 0.8087 | 80.87% |
| CYP3A4 substrate | + | 0.5825 | 58.25% |
| CYP2C9 substrate | + | 0.5024 | 50.24% |
| CYP2D6 substrate | - | 0.7533 | 75.33% |
| CYP3A4 inhibition | - | 0.5954 | 59.54% |
| CYP2C9 inhibition | - | 0.7970 | 79.70% |
| CYP2C19 inhibition | - | 0.7873 | 78.73% |
| CYP2D6 inhibition | - | 0.9424 | 94.24% |
| CYP1A2 inhibition | - | 0.8189 | 81.89% |
| CYP2C8 inhibition | + | 0.5373 | 53.73% |
| CYP inhibitory promiscuity | - | 0.7134 | 71.34% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8000 | 80.00% |
| Carcinogenicity (trinary) | Non-required | 0.6366 | 63.66% |
| Eye corrosion | - | 0.9825 | 98.25% |
| Eye irritation | - | 0.8912 | 89.12% |
| Skin irritation | - | 0.5820 | 58.20% |
| Skin corrosion | - | 0.9629 | 96.29% |
| Ames mutagenesis | - | 0.7470 | 74.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4037 | 40.37% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.6447 | 64.47% |
| skin sensitisation | + | 0.7603 | 76.03% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.8086 | 80.86% |
| Acute Oral Toxicity (c) | III | 0.6230 | 62.30% |
| Estrogen receptor binding | + | 0.6334 | 63.34% |
| Androgen receptor binding | + | 0.6167 | 61.67% |
| Thyroid receptor binding | + | 0.5553 | 55.53% |
| Glucocorticoid receptor binding | + | 0.7051 | 70.51% |
| Aromatase binding | + | 0.6313 | 63.13% |
| PPAR gamma | - | 0.5989 | 59.89% |
| Honey bee toxicity | - | 0.8975 | 89.75% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9913 | 99.13% |
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 | 96.81% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.51% | 91.11% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 92.91% | 99.43% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 91.16% | 97.64% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.91% | 97.09% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 88.21% | 90.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.88% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.61% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.47% | 100.00% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 85.24% | 95.92% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 84.09% | 97.05% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.03% | 86.33% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.69% | 95.50% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.48% | 92.94% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.43% | 97.79% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.26% | 95.89% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 80.75% | 95.38% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.53% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10779893 |
| LOTUS | LTS0043659 |
| wikiData | Q105323176 |