(9-Acetyloxy-3,9,13-trimethyl-12-oxo-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-13-en-3-yl) acetate
| Internal ID | a8f6a526-5160-48ee-b5d1-19b32d7062e3 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Eunicellane and asbestinane diterpenoids |
| IUPAC Name | (9-acetyloxy-3,9,13-trimethyl-12-oxo-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-13-en-3-yl) acetate |
| SMILES (Canonical) | CC1=CC2C3C(C(CCC3(C)OC(=O)C)C(C)C)C(O2)C(CCC1=O)(C)OC(=O)C |
| SMILES (Isomeric) | CC1=CC2C3C(C(CCC3(C)OC(=O)C)C(C)C)C(O2)C(CCC1=O)(C)OC(=O)C |
| InChI | InChI=1S/C24H36O6/c1-13(2)17-8-10-23(6,29-15(4)25)21-19-12-14(3)18(27)9-11-24(7,30-16(5)26)22(28-19)20(17)21/h12-13,17,19-22H,8-11H2,1-7H3 |
| InChI Key | NOLWVVAWLQNHLJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H36O6 |
| Molecular Weight | 420.50 g/mol |
| Exact Mass | 420.25118886 g/mol |
| Topological Polar Surface Area (TPSA) | 78.90 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 4.01 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (9-Acetyloxy-3,9,13-trimethyl-12-oxo-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-13-en-3-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/4c23ccb0-86a5-11ee-9058-2f20e3597a68.jpg "2D Structure of (9-Acetyloxy-3,9,13-trimethyl-12-oxo-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-13-en-3-yl) acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9906 | 99.06% |
| Caco-2 | + | 0.5719 | 57.19% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.6937 | 69.37% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8867 | 88.67% |
| OATP1B3 inhibitior | + | 0.8481 | 84.81% |
| MATE1 inhibitior | - | 0.6200 | 62.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.7976 | 79.76% |
| P-glycoprotein inhibitior | + | 0.7804 | 78.04% |
| P-glycoprotein substrate | - | 0.7510 | 75.10% |
| CYP3A4 substrate | + | 0.6488 | 64.88% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9002 | 90.02% |
| CYP3A4 inhibition | - | 0.6719 | 67.19% |
| CYP2C9 inhibition | - | 0.8576 | 85.76% |
| CYP2C19 inhibition | - | 0.8166 | 81.66% |
| CYP2D6 inhibition | - | 0.9344 | 93.44% |
| CYP1A2 inhibition | - | 0.5234 | 52.34% |
| CYP2C8 inhibition | - | 0.7077 | 70.77% |
| CYP inhibitory promiscuity | - | 0.8373 | 83.73% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5034 | 50.34% |
| Eye corrosion | - | 0.9784 | 97.84% |
| Eye irritation | - | 0.9057 | 90.57% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.7340 | 73.40% |
| Ames mutagenesis | - | 0.7953 | 79.53% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6771 | 67.71% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.5641 | 56.41% |
| skin sensitisation | - | 0.6391 | 63.91% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.5215 | 52.15% |
| Acute Oral Toxicity (c) | III | 0.5000 | 50.00% |
| Estrogen receptor binding | + | 0.8802 | 88.02% |
| Androgen receptor binding | + | 0.6395 | 63.95% |
| Thyroid receptor binding | + | 0.6550 | 65.50% |
| Glucocorticoid receptor binding | + | 0.7442 | 74.42% |
| Aromatase binding | + | 0.6950 | 69.50% |
| PPAR gamma | + | 0.6465 | 64.65% |
| Honey bee toxicity | - | 0.8202 | 82.02% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9684 | 96.84% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.73% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.79% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.87% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.51% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.23% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.38% | 94.75% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.07% | 97.25% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 90.67% | 96.38% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.37% | 85.14% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.30% | 96.77% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.81% | 93.04% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 86.65% | 94.80% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.44% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.21% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.45% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.22% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.60% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.32% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.04% | 91.19% |
| CHEMBL5028 | O14672 | ADAM10 | 82.39% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.70% | 95.89% |
| CHEMBL4072 | P07858 | Cathepsin B | 81.01% | 93.67% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.84% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 74052403 |
| LOTUS | LTS0216311 |
| wikiData | Q105182635 |