2-[(3R,3aS,5E,9S,10E,12aR)-5,9,12a-trimethyl-2,3,3a,4,7,8,9,12-octahydro-1H-cyclopenta[11]annulen-3-yl]propan-2-ol
| Internal ID | ed860658-488d-4cc8-95c5-d49b2647808d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Cembrane diterpenoids |
| IUPAC Name | 2-[(3R,3aS,5E,9S,10E,12aR)-5,9,12a-trimethyl-2,3,3a,4,7,8,9,12-octahydro-1H-cyclopenta[11]annulen-3-yl]propan-2-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H34O/c1-15-8-6-9-16(2)14-18-17(19(3,4)21)11-13-20(18,5)12-7-10-15/h7,9-10,15,17-18,21H,6,8,11-14H2,1-5H3/b10-7+,16-9+/t15-,17+,18-,20-/m0/s1 |
| InChI Key | VDMYWXAVFAZRCY-IJWJIQJASA-N |
| Popularity | 2 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 | 5.30 |
| Atomic LogP (AlogP) | 5.50 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 2-[(3R,3aS,5E,9S,10E,12aR)-5,9,12a-trimethyl-2,3,3a,4,7,8,9,12-octahydro-1H-cyclopenta[11]annulen-3-yl]propan-2-ol](https://plantaedb.com/storage/docs/compounds/2023/11/49429e70-8622-11ee-a5aa-bf6253521ed0.jpg "2D Structure of 2-[(3R,3aS,5E,9S,10E,12aR)-5,9,12a-trimethyl-2,3,3a,4,7,8,9,12-octahydro-1H-cyclopenta[11]annulen-3-yl]propan-2-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9941 | 99.41% |
| Caco-2 | + | 0.8033 | 80.33% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Lysosomes | 0.5614 | 56.14% |
| OATP2B1 inhibitior | - | 0.8558 | 85.58% |
| OATP1B1 inhibitior | + | 0.9258 | 92.58% |
| OATP1B3 inhibitior | + | 0.9054 | 90.54% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein inhibitior | - | 0.8455 | 84.55% |
| P-glycoprotein substrate | - | 0.7618 | 76.18% |
| CYP3A4 substrate | + | 0.5916 | 59.16% |
| CYP2C9 substrate | - | 0.5509 | 55.09% |
| CYP2D6 substrate | - | 0.7704 | 77.04% |
| CYP3A4 inhibition | - | 0.8744 | 87.44% |
| CYP2C9 inhibition | - | 0.5425 | 54.25% |
| CYP2C19 inhibition | - | 0.5937 | 59.37% |
| CYP2D6 inhibition | - | 0.9319 | 93.19% |
| CYP1A2 inhibition | - | 0.6686 | 66.86% |
| CYP2C8 inhibition | + | 0.4768 | 47.68% |
| CYP inhibitory promiscuity | - | 0.7301 | 73.01% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.7800 | 78.00% |
| Carcinogenicity (trinary) | Non-required | 0.5470 | 54.70% |
| Eye corrosion | - | 0.9353 | 93.53% |
| Eye irritation | - | 0.9426 | 94.26% |
| Skin irritation | + | 0.6806 | 68.06% |
| Skin corrosion | - | 0.9663 | 96.63% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7088 | 70.88% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | - | 0.5573 | 55.73% |
| skin sensitisation | + | 0.8089 | 80.89% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | - | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.6228 | 62.28% |
| Acute Oral Toxicity (c) | III | 0.5849 | 58.49% |
| Estrogen receptor binding | + | 0.5813 | 58.13% |
| Androgen receptor binding | - | 0.6128 | 61.28% |
| Thyroid receptor binding | + | 0.7045 | 70.45% |
| Glucocorticoid receptor binding | + | 0.6948 | 69.48% |
| Aromatase binding | - | 0.5089 | 50.89% |
| PPAR gamma | - | 0.7122 | 71.22% |
| Honey bee toxicity | - | 0.8434 | 84.34% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9782 | 97.82% |
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 | 99.59% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.61% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.09% | 91.11% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 90.38% | 97.79% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 89.98% | 89.05% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.63% | 97.09% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 88.54% | 90.93% |
| CHEMBL1871 | P10275 | Androgen Receptor | 88.50% | 96.43% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.67% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.47% | 92.94% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.77% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.20% | 98.95% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 81.80% | 86.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.61% | 93.04% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.23% | 86.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.80% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.01% | 95.56% |
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 | 162992089 |
| LOTUS | LTS0167764 |
| wikiData | Q105284260 |