(9-Acetyloxy-3,9-dimethyl-13-methylidene-12-oxo-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl) acetate
| Internal ID | 3fe7b5b2-547c-4db9-9579-b8caff5b3af7 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Eunicellane and asbestinane diterpenoids |
| IUPAC Name | (9-acetyloxy-3,9-dimethyl-13-methylidene-12-oxo-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl) acetate |
| SMILES (Canonical) | CC(C)C1CCC(C2C1C3C(CCC(=O)C(=C)CC2O3)(C)OC(=O)C)(C)OC(=O)C |
| SMILES (Isomeric) | CC(C)C1CCC(C2C1C3C(CCC(=O)C(=C)CC2O3)(C)OC(=O)C)(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/h13,17,19-22H,3,8-12H2,1-2,4-7H3 |
| InChI Key | YGYFFBRNBRPDNU-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 | 3.60 |
| 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-dimethyl-13-methylidene-12-oxo-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/c7c52ea0-8607-11ee-8135-35883a514b6d.jpg "2D Structure of (9-Acetyloxy-3,9-dimethyl-13-methylidene-12-oxo-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl) acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9891 | 98.91% |
| Caco-2 | + | 0.5767 | 57.67% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7167 | 71.67% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8766 | 87.66% |
| OATP1B3 inhibitior | - | 0.3886 | 38.86% |
| MATE1 inhibitior | - | 0.7000 | 70.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.7502 | 75.02% |
| P-glycoprotein inhibitior | + | 0.7481 | 74.81% |
| P-glycoprotein substrate | - | 0.7178 | 71.78% |
| CYP3A4 substrate | + | 0.6470 | 64.70% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8799 | 87.99% |
| CYP3A4 inhibition | - | 0.6778 | 67.78% |
| CYP2C9 inhibition | - | 0.8219 | 82.19% |
| CYP2C19 inhibition | - | 0.7118 | 71.18% |
| CYP2D6 inhibition | - | 0.9505 | 95.05% |
| CYP1A2 inhibition | + | 0.5322 | 53.22% |
| CYP2C8 inhibition | - | 0.6769 | 67.69% |
| CYP inhibitory promiscuity | - | 0.8974 | 89.74% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5899 | 58.99% |
| Eye corrosion | - | 0.9787 | 97.87% |
| Eye irritation | - | 0.8402 | 84.02% |
| Skin irritation | + | 0.5156 | 51.56% |
| Skin corrosion | - | 0.8814 | 88.14% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6481 | 64.81% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.5943 | 59.43% |
| skin sensitisation | - | 0.6998 | 69.98% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.8066 | 80.66% |
| Acute Oral Toxicity (c) | III | 0.5240 | 52.40% |
| Estrogen receptor binding | + | 0.8937 | 89.37% |
| Androgen receptor binding | + | 0.6469 | 64.69% |
| Thyroid receptor binding | + | 0.6490 | 64.90% |
| Glucocorticoid receptor binding | + | 0.7823 | 78.23% |
| Aromatase binding | + | 0.7495 | 74.95% |
| PPAR gamma | + | 0.7064 | 70.64% |
| Honey bee toxicity | - | 0.7675 | 76.75% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9968 | 99.68% |
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 | 97.24% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.47% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.34% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.76% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.39% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.02% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.09% | 91.19% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.84% | 93.04% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.51% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.30% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.37% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.39% | 99.23% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.18% | 89.50% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.13% | 95.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.05% | 97.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.88% | 97.14% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 81.58% | 94.80% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.36% | 92.62% |
| CHEMBL5028 | O14672 | ADAM10 | 80.47% | 97.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 74052402 |
| LOTUS | LTS0068699 |
| wikiData | Q105348310 |