(1R,4S,4aR,8aS)-4,7-dimethyl-1-[(2S)-6-methylhept-5-en-2-yl]-2,3,4,5,6,8a-hexahydro-1H-naphthalen-4a-ol
| Internal ID | 1be405c7-8c8a-486e-8419-20bdd9863ca3 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Biflorane and serrulatane diterpenoids |
| IUPAC Name | (1R,4S,4aR,8aS)-4,7-dimethyl-1-[(2S)-6-methylhept-5-en-2-yl]-2,3,4,5,6,8a-hexahydro-1H-naphthalen-4a-ol |
| SMILES (Canonical) | CC1CCC(C2C1(CCC(=C2)C)O)C(C)CCC=C(C)C |
| SMILES (Isomeric) | C[C@H]1CC[C@@H]([C@@H]2[C@]1(CCC(=C2)C)O)[C@@H](C)CCC=C(C)C |
| InChI | InChI=1S/C20H34O/c1-14(2)7-6-8-16(4)18-10-9-17(5)20(21)12-11-15(3)13-19(18)20/h7,13,16-19,21H,6,8-12H2,1-5H3/t16-,17-,18+,19+,20+/m0/s1 |
| InChI Key | JRNAGAYIOYMILR-CENDIDJXSA-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 | 5.70 |
| Atomic LogP (AlogP) | 5.50 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (1R,4S,4aR,8aS)-4,7-dimethyl-1-[(2S)-6-methylhept-5-en-2-yl]-2,3,4,5,6,8a-hexahydro-1H-naphthalen-4a-ol](https://plantaedb.com/storage/docs/compounds/2023/11/353412c0-7fe2-11ee-9148-77a157cadaa6.jpg "2D Structure of (1R,4S,4aR,8aS)-4,7-dimethyl-1-[(2S)-6-methylhept-5-en-2-yl]-2,3,4,5,6,8a-hexahydro-1H-naphthalen-4a-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9973 | 99.73% |
| Caco-2 | + | 0.8656 | 86.56% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.4813 | 48.13% |
| OATP2B1 inhibitior | - | 0.8612 | 86.12% |
| OATP1B1 inhibitior | + | 0.8791 | 87.91% |
| OATP1B3 inhibitior | + | 0.9574 | 95.74% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.6447 | 64.47% |
| P-glycoprotein inhibitior | - | 0.8244 | 82.44% |
| P-glycoprotein substrate | - | 0.6825 | 68.25% |
| CYP3A4 substrate | + | 0.5522 | 55.22% |
| CYP2C9 substrate | - | 0.5471 | 54.71% |
| CYP2D6 substrate | - | 0.7267 | 72.67% |
| CYP3A4 inhibition | - | 0.7437 | 74.37% |
| CYP2C9 inhibition | - | 0.8306 | 83.06% |
| CYP2C19 inhibition | - | 0.7407 | 74.07% |
| CYP2D6 inhibition | - | 0.9509 | 95.09% |
| CYP1A2 inhibition | - | 0.8871 | 88.71% |
| CYP2C8 inhibition | - | 0.9167 | 91.67% |
| CYP inhibitory promiscuity | - | 0.6662 | 66.62% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6487 | 64.87% |
| Eye corrosion | - | 0.9866 | 98.66% |
| Eye irritation | - | 0.9298 | 92.98% |
| Skin irritation | + | 0.5936 | 59.36% |
| Skin corrosion | - | 0.9468 | 94.68% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4482 | 44.82% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | - | 0.6127 | 61.27% |
| skin sensitisation | + | 0.7138 | 71.38% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.7730 | 77.30% |
| Acute Oral Toxicity (c) | III | 0.8676 | 86.76% |
| Estrogen receptor binding | - | 0.5092 | 50.92% |
| Androgen receptor binding | + | 0.5505 | 55.05% |
| Thyroid receptor binding | + | 0.6585 | 65.85% |
| Glucocorticoid receptor binding | + | 0.7611 | 76.11% |
| Aromatase binding | - | 0.6054 | 60.54% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.8834 | 88.34% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9869 | 98.69% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.81% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.56% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.39% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.30% | 97.25% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.99% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.99% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.34% | 94.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.77% | 93.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.03% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.48% | 95.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.25% | 100.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.13% | 90.08% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.53% | 97.09% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.11% | 96.90% |
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 | 25215559 |
| LOTUS | LTS0103923 |
| wikiData | Q105134006 |