(3S)-4-chloro-1-[(1S,5E,9R,10R)-6,10-dimethyl-2-methylidene-10-bicyclo[7.2.0]undec-5-enyl]-4-methylpentan-3-ol
| Internal ID | 363a52b8-1f57-4f48-887a-27fa149a5669 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Xeniaphyllane and xenicane diterpenoids |
| IUPAC Name | (3S)-4-chloro-1-[(1S,5E,9R,10R)-6,10-dimethyl-2-methylidene-10-bicyclo[7.2.0]undec-5-enyl]-4-methylpentan-3-ol |
| SMILES (Canonical) | CC1=CCCC(=C)C2CC(C2CC1)(C)CCC(C(C)(C)Cl)O |
| SMILES (Isomeric) | C/C/1=C\CCC(=C)[C@H]2C[C@@]([C@@H]2CC1)(C)CC[C@@H](C(C)(C)Cl)O |
| InChI | InChI=1S/C20H33ClO/c1-14-7-6-8-15(2)16-13-20(5,17(16)10-9-14)12-11-18(22)19(3,4)21/h7,16-18,22H,2,6,8-13H2,1,3-5H3/b14-7+/t16-,17-,18+,20-/m1/s1 |
| InChI Key | MOARSUKXBXQYKA-CLCGKSRSSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H33ClO |
| Molecular Weight | 324.90 g/mol |
| Exact Mass | 324.2219934 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 5.86 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (3S)-4-chloro-1-[(1S,5E,9R,10R)-6,10-dimethyl-2-methylidene-10-bicyclo[7.2.0]undec-5-enyl]-4-methylpentan-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/010f27c0-8535-11ee-961b-83a76c96dc6b.jpg "2D Structure of (3S)-4-chloro-1-[(1S,5E,9R,10R)-6,10-dimethyl-2-methylidene-10-bicyclo[7.2.0]undec-5-enyl]-4-methylpentan-3-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9958 | 99.58% |
| Caco-2 | + | 0.6466 | 64.66% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Lysosomes | 0.5638 | 56.38% |
| OATP2B1 inhibitior | - | 0.8612 | 86.12% |
| OATP1B1 inhibitior | + | 0.9318 | 93.18% |
| OATP1B3 inhibitior | + | 0.9392 | 93.92% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.6667 | 66.67% |
| P-glycoprotein inhibitior | - | 0.7407 | 74.07% |
| P-glycoprotein substrate | - | 0.7465 | 74.65% |
| CYP3A4 substrate | + | 0.6265 | 62.65% |
| CYP2C9 substrate | - | 0.6284 | 62.84% |
| CYP2D6 substrate | - | 0.7148 | 71.48% |
| CYP3A4 inhibition | - | 0.6700 | 67.00% |
| CYP2C9 inhibition | - | 0.6474 | 64.74% |
| CYP2C19 inhibition | - | 0.6483 | 64.83% |
| CYP2D6 inhibition | - | 0.9123 | 91.23% |
| CYP1A2 inhibition | - | 0.6587 | 65.87% |
| CYP2C8 inhibition | + | 0.4583 | 45.83% |
| CYP inhibitory promiscuity | - | 0.8571 | 85.71% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6525 | 65.25% |
| Carcinogenicity (trinary) | Non-required | 0.6599 | 65.99% |
| Eye corrosion | - | 0.9486 | 94.86% |
| Eye irritation | - | 0.9554 | 95.54% |
| Skin irritation | - | 0.5398 | 53.98% |
| Skin corrosion | - | 0.9065 | 90.65% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4456 | 44.56% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | + | 0.6846 | 68.46% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | - | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.7802 | 78.02% |
| Acute Oral Toxicity (c) | III | 0.7382 | 73.82% |
| Estrogen receptor binding | + | 0.6085 | 60.85% |
| Androgen receptor binding | - | 0.5097 | 50.97% |
| Thyroid receptor binding | + | 0.6578 | 65.78% |
| Glucocorticoid receptor binding | + | 0.7857 | 78.57% |
| Aromatase binding | - | 0.5113 | 51.13% |
| PPAR gamma | - | 0.5453 | 54.53% |
| Honey bee toxicity | - | 0.8489 | 84.89% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9810 | 98.10% |
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 | 99.58% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.60% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.15% | 96.09% |
| CHEMBL240 | Q12809 | HERG | 93.03% | 89.76% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.95% | 97.09% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 88.58% | 97.64% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.01% | 98.95% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.65% | 96.61% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.64% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.27% | 95.89% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 85.18% | 93.18% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.55% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.88% | 94.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.67% | 93.56% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.16% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.57% | 100.00% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 81.46% | 94.78% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.31% | 95.89% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 80.03% | 91.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162981965 |
| LOTUS | LTS0169760 |
| wikiData | Q105168723 |