[8,9-diacetyloxy-3-(2-acetyloxypropan-2-yl)-6,10,12a-trimethyl-2,3,3a,4,5,8,9,10-octahydro-1H-cyclopenta[11]annulen-4-yl] acetate
| Internal ID | f166cf62-8b38-4c7b-9632-c9d4bd9e57bb |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Dolabellane and neodolabellane diterpenoids |
| IUPAC Name | [8,9-diacetyloxy-3-(2-acetyloxypropan-2-yl)-6,10,12a-trimethyl-2,3,3a,4,5,8,9,10-octahydro-1H-cyclopenta[11]annulen-4-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H42O8/c1-16-14-23(33-18(3)29)25-22(27(7,8)36-21(6)32)11-13-28(25,9)12-10-17(2)26(35-20(5)31)24(15-16)34-19(4)30/h10,12,15,17,22-26H,11,13-14H2,1-9H3 |
| InChI Key | IEVRTRFLEIOJRN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H42O8 |
| Molecular Weight | 506.60 g/mol |
| Exact Mass | 506.28796829 g/mol |
| Topological Polar Surface Area (TPSA) | 105.00 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 4.70 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of [8,9-diacetyloxy-3-(2-acetyloxypropan-2-yl)-6,10,12a-trimethyl-2,3,3a,4,5,8,9,10-octahydro-1H-cyclopenta[11]annulen-4-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/ccd91030-809e-11ee-8ff9-81cf260655f9.jpg "2D Structure of [8,9-diacetyloxy-3-(2-acetyloxypropan-2-yl)-6,10,12a-trimethyl-2,3,3a,4,5,8,9,10-octahydro-1H-cyclopenta[11]annulen-4-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9909 | 99.09% |
| Caco-2 | - | 0.6468 | 64.68% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7455 | 74.55% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8509 | 85.09% |
| OATP1B3 inhibitior | + | 0.8931 | 89.31% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9642 | 96.42% |
| P-glycoprotein inhibitior | + | 0.8706 | 87.06% |
| P-glycoprotein substrate | - | 0.5919 | 59.19% |
| CYP3A4 substrate | + | 0.6894 | 68.94% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8683 | 86.83% |
| CYP3A4 inhibition | - | 0.8461 | 84.61% |
| CYP2C9 inhibition | - | 0.8703 | 87.03% |
| CYP2C19 inhibition | - | 0.8638 | 86.38% |
| CYP2D6 inhibition | - | 0.9383 | 93.83% |
| CYP1A2 inhibition | - | 0.8107 | 81.07% |
| CYP2C8 inhibition | + | 0.4442 | 44.42% |
| CYP inhibitory promiscuity | - | 0.9428 | 94.28% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.5661 | 56.61% |
| Eye corrosion | - | 0.9824 | 98.24% |
| Eye irritation | - | 0.8902 | 89.02% |
| Skin irritation | + | 0.5587 | 55.87% |
| Skin corrosion | - | 0.9467 | 94.67% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6732 | 67.32% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | + | 0.5304 | 53.04% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.7339 | 73.39% |
| Acute Oral Toxicity (c) | III | 0.5229 | 52.29% |
| Estrogen receptor binding | + | 0.8164 | 81.64% |
| Androgen receptor binding | + | 0.5985 | 59.85% |
| Thyroid receptor binding | + | 0.6715 | 67.15% |
| Glucocorticoid receptor binding | + | 0.8519 | 85.19% |
| Aromatase binding | + | 0.6095 | 60.95% |
| PPAR gamma | + | 0.6497 | 64.97% |
| Honey bee toxicity | - | 0.6708 | 67.08% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9848 | 98.48% |
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 | 97.29% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.02% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.34% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.86% | 98.95% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.63% | 92.94% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.96% | 91.19% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.81% | 94.45% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 85.24% | 90.93% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.15% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.80% | 89.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.55% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 83.87% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.49% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.40% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.08% | 91.49% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.62% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 74052074 |
| LOTUS | LTS0034702 |
| wikiData | Q105111987 |