2-[(1S,3aS,4E,6R,9E,12aR)-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-1-yl]propan-2-ol
| Internal ID | e597c83b-d3c8-409e-a5d0-e547f653f250 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Dolabellane and neodolabellane diterpenoids |
| IUPAC Name | 2-[(1S,3aS,4E,6R,9E,12aR)-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-1-yl]propan-2-ol |
| SMILES (Canonical) | CC1CCC=C(CCC2C(CCC2(C=C1)C)C(C)(C)O)C |
| SMILES (Isomeric) | C[C@@H]\1CC/C=C(/CC[C@@H]2[C@H](CC[C@]2(/C=C1)C)C(C)(C)O)\C |
| InChI | InChI=1S/C20H34O/c1-15-7-6-8-16(2)11-13-20(5)14-12-17(19(3,4)21)18(20)10-9-15/h7,11,13,16-18,21H,6,8-10,12,14H2,1-5H3/b13-11+,15-7+/t16-,17+,18-,20-/m1/s1 |
| InChI Key | DPKKEAURYKNYJG-IQNGKLCSSA-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 | 5.50 |
| 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-[(1S,3aS,4E,6R,9E,12aR)-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-1-yl]propan-2-ol](https://plantaedb.com/storage/docs/compounds/2023/11/3a1ec930-8266-11ee-8a10-67bacdc57bfe.jpg "2D Structure of 2-[(1S,3aS,4E,6R,9E,12aR)-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-1-yl]propan-2-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9941 | 99.41% |
| Caco-2 | + | 0.8131 | 81.31% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Lysosomes | 0.5614 | 56.14% |
| OATP2B1 inhibitior | - | 0.8574 | 85.74% |
| OATP1B1 inhibitior | + | 0.9373 | 93.73% |
| OATP1B3 inhibitior | + | 0.9054 | 90.54% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.5889 | 58.89% |
| P-glycoprotein inhibitior | - | 0.8810 | 88.10% |
| P-glycoprotein substrate | - | 0.7943 | 79.43% |
| CYP3A4 substrate | + | 0.6017 | 60.17% |
| 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 | + | 0.4627 | 46.27% |
| CYP inhibitory promiscuity | - | 0.7301 | 73.01% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7800 | 78.00% |
| Carcinogenicity (trinary) | Non-required | 0.5470 | 54.70% |
| Eye corrosion | - | 0.9353 | 93.53% |
| Eye irritation | - | 0.9753 | 97.53% |
| Skin irritation | + | 0.6806 | 68.06% |
| Skin corrosion | - | 0.9663 | 96.63% |
| Ames mutagenesis | - | 0.7370 | 73.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7832 | 78.32% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | - | 0.5590 | 55.90% |
| skin sensitisation | + | 0.8089 | 80.89% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | - | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.8414 | 84.14% |
| Acute Oral Toxicity (c) | III | 0.5849 | 58.49% |
| Estrogen receptor binding | - | 0.5141 | 51.41% |
| Androgen receptor binding | + | 0.5357 | 53.57% |
| Thyroid receptor binding | + | 0.7596 | 75.96% |
| Glucocorticoid receptor binding | + | 0.5993 | 59.93% |
| Aromatase binding | - | 0.5992 | 59.92% |
| PPAR gamma | - | 0.6226 | 62.26% |
| Honey bee toxicity | - | 0.8914 | 89.14% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| 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 | 99.60% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.35% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.97% | 91.49% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.24% | 97.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 88.11% | 96.43% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.03% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.68% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.68% | 96.09% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 83.81% | 90.93% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 83.06% | 93.40% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.71% | 89.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.31% | 96.61% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.16% | 100.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.11% | 97.79% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.12% | 92.94% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.03% | 86.33% |
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 | 163193566 |
| LOTUS | LTS0113087 |
| wikiData | Q104986549 |