(3aR,4S,5R,8aS)-5-[(2S,5R)-6-chloro-5-hydroxy-6-methylheptan-2-yl]-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-4-ol
| Internal ID | 6b09df6a-2ff3-4f53-ae02-95d91b4872db |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Pachydictyane and cneorubin diterpenoids |
| IUPAC Name | (3aR,4S,5R,8aS)-5-[(2S,5R)-6-chloro-5-hydroxy-6-methylheptan-2-yl]-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-4-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H33ClO2/c1-12-6-10-16(13(2)8-11-17(22)20(4,5)21)19(23)18-14(3)7-9-15(12)18/h7,13,15-19,22-23H,1,6,8-11H2,2-5H3/t13-,15+,16+,17+,18-,19-/m0/s1 |
| InChI Key | PEOMURHAYCFSHU-ATXKVLEDSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C20H33ClO2 |
| Molecular Weight | 340.90 g/mol |
| Exact Mass | 340.2169080 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 4.69 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (3aR,4S,5R,8aS)-5-[(2S,5R)-6-chloro-5-hydroxy-6-methylheptan-2-yl]-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-4-ol](https://plantaedb.com/storage/docs/compounds/2023/11/e043e580-7fcb-11ee-9f88-158cc4f66d25.jpg "2D Structure of (3aR,4S,5R,8aS)-5-[(2S,5R)-6-chloro-5-hydroxy-6-methylheptan-2-yl]-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-4-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9959 | 99.59% |
| Caco-2 | - | 0.5936 | 59.36% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Lysosomes | 0.4842 | 48.42% |
| OATP2B1 inhibitior | - | 0.8583 | 85.83% |
| OATP1B1 inhibitior | + | 0.9260 | 92.60% |
| OATP1B3 inhibitior | + | 0.9168 | 91.68% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.5451 | 54.51% |
| P-glycoprotein inhibitior | - | 0.8140 | 81.40% |
| P-glycoprotein substrate | - | 0.6163 | 61.63% |
| CYP3A4 substrate | + | 0.5828 | 58.28% |
| CYP2C9 substrate | - | 0.6197 | 61.97% |
| CYP2D6 substrate | - | 0.6907 | 69.07% |
| CYP3A4 inhibition | - | 0.7696 | 76.96% |
| CYP2C9 inhibition | - | 0.7881 | 78.81% |
| CYP2C19 inhibition | - | 0.7652 | 76.52% |
| CYP2D6 inhibition | - | 0.9187 | 91.87% |
| CYP1A2 inhibition | - | 0.7562 | 75.62% |
| CYP2C8 inhibition | - | 0.7627 | 76.27% |
| CYP inhibitory promiscuity | - | 0.7073 | 70.73% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7751 | 77.51% |
| Carcinogenicity (trinary) | Non-required | 0.6474 | 64.74% |
| Eye corrosion | - | 0.9812 | 98.12% |
| Eye irritation | - | 0.9553 | 95.53% |
| Skin irritation | - | 0.5547 | 55.47% |
| Skin corrosion | - | 0.9103 | 91.03% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4256 | 42.56% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.5751 | 57.51% |
| skin sensitisation | - | 0.5525 | 55.25% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.5728 | 57.28% |
| Acute Oral Toxicity (c) | III | 0.5447 | 54.47% |
| Estrogen receptor binding | + | 0.6329 | 63.29% |
| Androgen receptor binding | + | 0.5244 | 52.44% |
| Thyroid receptor binding | + | 0.6903 | 69.03% |
| Glucocorticoid receptor binding | + | 0.7215 | 72.15% |
| Aromatase binding | - | 0.6503 | 65.03% |
| PPAR gamma | - | 0.5858 | 58.58% |
| Honey bee toxicity | - | 0.8261 | 82.61% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9899 | 98.99% |
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 | 97.25% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.90% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.53% | 91.11% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.00% | 93.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.91% | 94.73% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.69% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.91% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.49% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.82% | 95.89% |
| CHEMBL1871 | P10275 | Androgen Receptor | 86.76% | 96.43% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.48% | 95.89% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 85.60% | 93.18% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.37% | 97.21% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.18% | 96.61% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.84% | 96.47% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.44% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.26% | 95.56% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.02% | 100.00% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 81.64% | 97.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.08% | 90.71% |
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 | 162892455 |
| LOTUS | LTS0092560 |
| wikiData | Q105207238 |