2-[(1R,3aR,4E,6S,9E,12S,12aS)-12-hydroxy-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-1-yl]propan-2-yl acetate
| Internal ID | b86c4074-a39f-4a23-a413-bb6630ab9888 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Dolabellane and neodolabellane diterpenoids |
| IUPAC Name | 2-[(1R,3aR,4E,6S,9E,12S,12aS)-12-hydroxy-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-1-yl]propan-2-yl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H36O3/c1-15-8-7-9-16(2)14-19(24)20-18(21(4,5)25-17(3)23)11-13-22(20,6)12-10-15/h9-10,12,15,18-20,24H,7-8,11,13-14H2,1-6H3/b12-10+,16-9+/t15-,18+,19-,20+,22-/m0/s1 |
| InChI Key | MHVGGXRUWKWUJE-ZEWQPTNTSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H36O3 |
| Molecular Weight | 348.50 g/mol |
| Exact Mass | 348.26644501 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 5.04 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 2-[(1R,3aR,4E,6S,9E,12S,12aS)-12-hydroxy-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-1-yl]propan-2-yl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/f65293f0-85a6-11ee-8cec-33b66ef573eb.jpg "2D Structure of 2-[(1R,3aR,4E,6S,9E,12S,12aS)-12-hydroxy-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-1-yl]propan-2-yl acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9942 | 99.42% |
| Caco-2 | + | 0.7109 | 71.09% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7162 | 71.62% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9209 | 92.09% |
| OATP1B3 inhibitior | + | 0.9377 | 93.77% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.7923 | 79.23% |
| P-glycoprotein inhibitior | - | 0.6088 | 60.88% |
| P-glycoprotein substrate | - | 0.6613 | 66.13% |
| CYP3A4 substrate | + | 0.6600 | 66.00% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8609 | 86.09% |
| CYP3A4 inhibition | - | 0.8826 | 88.26% |
| CYP2C9 inhibition | - | 0.7587 | 75.87% |
| CYP2C19 inhibition | - | 0.7431 | 74.31% |
| CYP2D6 inhibition | - | 0.9368 | 93.68% |
| CYP1A2 inhibition | - | 0.7036 | 70.36% |
| CYP2C8 inhibition | - | 0.6358 | 63.58% |
| CYP inhibitory promiscuity | - | 0.9357 | 93.57% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5594 | 55.94% |
| Eye corrosion | - | 0.9771 | 97.71% |
| Eye irritation | - | 0.9772 | 97.72% |
| Skin irritation | + | 0.6930 | 69.30% |
| Skin corrosion | - | 0.9671 | 96.71% |
| Ames mutagenesis | - | 0.6770 | 67.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7063 | 70.63% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.5157 | 51.57% |
| skin sensitisation | + | 0.5871 | 58.71% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.6198 | 61.98% |
| Acute Oral Toxicity (c) | III | 0.6848 | 68.48% |
| Estrogen receptor binding | + | 0.6525 | 65.25% |
| Androgen receptor binding | + | 0.5786 | 57.86% |
| Thyroid receptor binding | + | 0.7100 | 71.00% |
| Glucocorticoid receptor binding | + | 0.6975 | 69.75% |
| Aromatase binding | - | 0.5156 | 51.56% |
| PPAR gamma | - | 0.6517 | 65.17% |
| Honey bee toxicity | - | 0.7281 | 72.81% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9701 | 97.01% |
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 | 98.64% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.06% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.22% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.61% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.22% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.03% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.70% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.01% | 97.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.79% | 91.49% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.92% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.19% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.90% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 83.81% | 97.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.02% | 93.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.05% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.99% | 85.14% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 81.57% | 90.93% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.16% | 92.94% |
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 | 162862519 |
| LOTUS | LTS0267402 |
| wikiData | Q105164204 |