Methyl 14-acetyl-14-hydroxy-2,6,6,10,13-pentamethyl-16-methylidene-7,15-dioxotetracyclo[11.2.1.02,11.05,10]hexadecane-1-carboxylate
| Internal ID | cdc78f78-29af-436c-82a0-64764493caaa |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | methyl 14-acetyl-14-hydroxy-2,6,6,10,13-pentamethyl-16-methylidene-7,15-dioxotetracyclo[11.2.1.02,11.05,10]hexadecane-1-carboxylate |
| SMILES (Canonical) | CC(=O)C1(C(=O)C2(C(=C)C1(CC3C2(CCC4C3(CCC(=O)C4(C)C)C)C)C)C(=O)OC)O |
| SMILES (Isomeric) | CC(=O)C1(C(=O)C2(C(=C)C1(CC3C2(CCC4C3(CCC(=O)C4(C)C)C)C)C)C(=O)OC)O |
| InChI | InChI=1S/C26H36O6/c1-14-24(7)13-17-22(5)11-10-18(28)21(3,4)16(22)9-12-23(17,6)25(14,20(30)32-8)19(29)26(24,31)15(2)27/h16-17,31H,1,9-13H2,2-8H3 |
| InChI Key | DXAQFFJRJPDSIQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H36O6 |
| Molecular Weight | 444.60 g/mol |
| Exact Mass | 444.25118886 g/mol |
| Topological Polar Surface Area (TPSA) | 97.70 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 3.44 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of Methyl 14-acetyl-14-hydroxy-2,6,6,10,13-pentamethyl-16-methylidene-7,15-dioxotetracyclo[11.2.1.02,11.05,10]hexadecane-1-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/b323fa00-7f09-11ee-976e-3f0d9f2640ce.jpg "2D Structure of Methyl 14-acetyl-14-hydroxy-2,6,6,10,13-pentamethyl-16-methylidene-7,15-dioxotetracyclo[11.2.1.02,11.05,10]hexadecane-1-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9909 | 99.09% |
| Caco-2 | + | 0.5381 | 53.81% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7983 | 79.83% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8463 | 84.63% |
| OATP1B3 inhibitior | - | 0.3228 | 32.28% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8032 | 80.32% |
| BSEP inhibitior | - | 0.7579 | 75.79% |
| P-glycoprotein inhibitior | - | 0.4531 | 45.31% |
| P-glycoprotein substrate | - | 0.7133 | 71.33% |
| CYP3A4 substrate | + | 0.6799 | 67.99% |
| CYP2C9 substrate | - | 0.8149 | 81.49% |
| CYP2D6 substrate | - | 0.8730 | 87.30% |
| CYP3A4 inhibition | - | 0.7103 | 71.03% |
| CYP2C9 inhibition | - | 0.6449 | 64.49% |
| CYP2C19 inhibition | - | 0.7657 | 76.57% |
| CYP2D6 inhibition | - | 0.9618 | 96.18% |
| CYP1A2 inhibition | - | 0.7149 | 71.49% |
| CYP2C8 inhibition | + | 0.4918 | 49.18% |
| CYP inhibitory promiscuity | - | 0.9678 | 96.78% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9720 | 97.20% |
| Carcinogenicity (trinary) | Non-required | 0.6394 | 63.94% |
| Eye corrosion | - | 0.9910 | 99.10% |
| Eye irritation | - | 0.8328 | 83.28% |
| Skin irritation | - | 0.5273 | 52.73% |
| Skin corrosion | - | 0.9473 | 94.73% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6850 | 68.50% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | - | 0.7143 | 71.43% |
| skin sensitisation | - | 0.7488 | 74.88% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.5291 | 52.91% |
| Acute Oral Toxicity (c) | IV | 0.3054 | 30.54% |
| Estrogen receptor binding | + | 0.6262 | 62.62% |
| Androgen receptor binding | + | 0.6854 | 68.54% |
| Thyroid receptor binding | + | 0.7038 | 70.38% |
| Glucocorticoid receptor binding | + | 0.7254 | 72.54% |
| Aromatase binding | + | 0.7914 | 79.14% |
| PPAR gamma | + | 0.5949 | 59.49% |
| Honey bee toxicity | - | 0.7433 | 74.33% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.56% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.84% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.82% | 96.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.34% | 82.69% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.49% | 91.19% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 85.90% | 85.30% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.67% | 97.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.40% | 94.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.33% | 99.23% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.28% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.47% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.79% | 92.62% |
| CHEMBL5028 | O14672 | ADAM10 | 80.35% | 97.50% |
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 | 73113109 |
| LOTUS | LTS0034388 |
| wikiData | Q105104586 |