15-Benzoyloxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
| Internal ID | f93c0e90-6a2e-4697-b5a2-e894fc2046c3 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
| IUPAC Name | 15-benzoyloxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H34O4/c1-17-19-10-11-21-25(2)13-7-14-26(3,24(29)30)20(25)12-15-27(21,16-19)22(17)31-23(28)18-8-5-4-6-9-18/h4-6,8-9,19-22H,1,7,10-16H2,2-3H3,(H,29,30) |
| InChI Key | IUVROZVEVDWZSZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H34O4 |
| Molecular Weight | 422.60 g/mol |
| Exact Mass | 422.24570956 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 6.20 |
| Atomic LogP (AlogP) | 5.88 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 15-Benzoyloxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/15-benzoyloxy-59-dimethyl-14-methylidenetetracyclo11210110049hexadecane-5-carboxylic-acid.jpg "2D Structure of 15-Benzoyloxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9917 | 99.17% |
| Caco-2 | - | 0.6000 | 60.00% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.8278 | 82.78% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8434 | 84.34% |
| OATP1B3 inhibitior | - | 0.3073 | 30.73% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.6874 | 68.74% |
| BSEP inhibitior | + | 0.9354 | 93.54% |
| P-glycoprotein inhibitior | + | 0.6180 | 61.80% |
| P-glycoprotein substrate | - | 0.6780 | 67.80% |
| CYP3A4 substrate | + | 0.6620 | 66.20% |
| CYP2C9 substrate | - | 0.6306 | 63.06% |
| CYP2D6 substrate | - | 0.8806 | 88.06% |
| CYP3A4 inhibition | - | 0.7168 | 71.68% |
| CYP2C9 inhibition | - | 0.7022 | 70.22% |
| CYP2C19 inhibition | - | 0.7319 | 73.19% |
| CYP2D6 inhibition | - | 0.9066 | 90.66% |
| CYP1A2 inhibition | + | 0.5212 | 52.12% |
| CYP2C8 inhibition | + | 0.6687 | 66.87% |
| CYP inhibitory promiscuity | - | 0.8338 | 83.38% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6021 | 60.21% |
| Eye corrosion | - | 0.9937 | 99.37% |
| Eye irritation | - | 0.9038 | 90.38% |
| Skin irritation | + | 0.4935 | 49.35% |
| Skin corrosion | - | 0.9506 | 95.06% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7559 | 75.59% |
| Micronuclear | - | 0.6400 | 64.00% |
| Hepatotoxicity | - | 0.6100 | 61.00% |
| skin sensitisation | - | 0.7178 | 71.78% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.5785 | 57.85% |
| Acute Oral Toxicity (c) | III | 0.5328 | 53.28% |
| Estrogen receptor binding | + | 0.8455 | 84.55% |
| Androgen receptor binding | + | 0.6192 | 61.92% |
| Thyroid receptor binding | + | 0.7048 | 70.48% |
| Glucocorticoid receptor binding | + | 0.8465 | 84.65% |
| Aromatase binding | + | 0.7883 | 78.83% |
| PPAR gamma | + | 0.5427 | 54.27% |
| Honey bee toxicity | - | 0.8717 | 87.17% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5255 | 52.55% |
| 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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.62% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.10% | 98.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.30% | 82.69% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.57% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.32% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.72% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 84.24% | 97.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.16% | 86.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.52% | 97.14% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 82.62% | 92.67% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.57% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.27% | 91.19% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.97% | 91.11% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.74% | 93.03% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.28% | 91.49% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163028981 |
| LOTUS | LTS0229811 |
| wikiData | Q105120863 |