(1R,4S,5R,9S,10S,13R)-5,9-dimethyl-15-methylidene-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
| Internal ID | 64e5782a-5944-4fb2-9965-8a1588e20465 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Ketones |
| IUPAC Name | (1R,4S,5R,9S,10S,13R)-5,9-dimethyl-15-methylidene-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H28O3/c1-12-16(21)13-5-6-15-18(2)8-4-9-19(3,17(22)23)14(18)7-10-20(12,15)11-13/h13-15H,1,4-11H2,2-3H3,(H,22,23)/t13-,14+,15+,18-,19-,20+/m1/s1 |
| InChI Key | HNZQIMRKAQKJCD-LMJNLGRISA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H28O3 |
| Molecular Weight | 316.40 g/mol |
| Exact Mass | 316.20384475 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 4.22 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (1R,4S,5R,9S,10S,13R)-5,9-dimethyl-15-methylidene-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/18de3520-855c-11ee-85f0-d3e37814cfc1.jpg "2D Structure of (1R,4S,5R,9S,10S,13R)-5,9-dimethyl-15-methylidene-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9941 | 99.41% |
| Caco-2 | + | 0.7355 | 73.55% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.8183 | 81.83% |
| OATP2B1 inhibitior | - | 0.8624 | 86.24% |
| OATP1B1 inhibitior | + | 0.8942 | 89.42% |
| OATP1B3 inhibitior | + | 0.8194 | 81.94% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | + | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.4705 | 47.05% |
| P-glycoprotein inhibitior | - | 0.7527 | 75.27% |
| P-glycoprotein substrate | - | 0.8381 | 83.81% |
| CYP3A4 substrate | + | 0.5986 | 59.86% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8816 | 88.16% |
| CYP3A4 inhibition | - | 0.8431 | 84.31% |
| CYP2C9 inhibition | - | 0.8312 | 83.12% |
| CYP2C19 inhibition | - | 0.8452 | 84.52% |
| CYP2D6 inhibition | - | 0.9267 | 92.67% |
| CYP1A2 inhibition | - | 0.7472 | 74.72% |
| CYP2C8 inhibition | - | 0.7714 | 77.14% |
| CYP inhibitory promiscuity | - | 0.9199 | 91.99% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5414 | 54.14% |
| Eye corrosion | - | 0.9920 | 99.20% |
| Eye irritation | - | 0.6710 | 67.10% |
| Skin irritation | + | 0.5605 | 56.05% |
| Skin corrosion | - | 0.9404 | 94.04% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5394 | 53.94% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | - | 0.5676 | 56.76% |
| skin sensitisation | - | 0.5318 | 53.18% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.5753 | 57.53% |
| Acute Oral Toxicity (c) | III | 0.5326 | 53.26% |
| Estrogen receptor binding | + | 0.8351 | 83.51% |
| Androgen receptor binding | + | 0.5274 | 52.74% |
| Thyroid receptor binding | + | 0.6862 | 68.62% |
| Glucocorticoid receptor binding | + | 0.8560 | 85.60% |
| Aromatase binding | + | 0.6099 | 60.99% |
| PPAR gamma | - | 0.5734 | 57.34% |
| Honey bee toxicity | - | 0.9304 | 93.04% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.70% | 97.25% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 95.35% | 96.38% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.60% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.40% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.95% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.31% | 82.69% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.87% | 90.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.06% | 95.89% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.75% | 93.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.36% | 100.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.04% | 92.50% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.02% | 93.04% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.24% | 93.03% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.31% | 91.11% |
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 | 102375682 |
| LOTUS | LTS0259077 |
| wikiData | Q105031140 |