1,4,16-Trimethyl-13-prop-1-en-2-yltetracyclo[9.7.0.03,7.012,16]octadeca-5,8-diene-8-carboxylic acid
| Internal ID | 3029cbde-e2a4-4437-9931-0a1c8dc921fe |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids |
| IUPAC Name | 1,4,16-trimethyl-13-prop-1-en-2-yltetracyclo[9.7.0.03,7.012,16]octadeca-5,8-diene-8-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H36O2/c1-15(2)17-10-11-24(4)12-13-25(5)14-20-16(3)6-7-18(20)19(23(26)27)8-9-21(25)22(17)24/h6-8,16-18,20-22H,1,9-14H2,2-5H3,(H,26,27) |
| InChI Key | XYGOQXIIYXSIFJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H36O2 |
| Molecular Weight | 368.60 g/mol |
| Exact Mass | 368.271530387 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 7.50 |
| Atomic LogP (AlogP) | 6.25 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 1,4,16-Trimethyl-13-prop-1-en-2-yltetracyclo[9.7.0.03,7.012,16]octadeca-5,8-diene-8-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/1416-trimethyl-13-prop-1-en-2-yltetracyclo97003701216octadeca-58-diene-8-carboxylic-acid.jpg "2D Structure of 1,4,16-Trimethyl-13-prop-1-en-2-yltetracyclo[9.7.0.03,7.012,16]octadeca-5,8-diene-8-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9937 | 99.37% |
| Caco-2 | + | 0.5949 | 59.49% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Lysosomes | 0.3933 | 39.33% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8617 | 86.17% |
| OATP1B3 inhibitior | - | 0.2645 | 26.45% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.5250 | 52.50% |
| BSEP inhibitior | - | 0.6406 | 64.06% |
| P-glycoprotein inhibitior | - | 0.5743 | 57.43% |
| P-glycoprotein substrate | - | 0.6206 | 62.06% |
| CYP3A4 substrate | + | 0.6171 | 61.71% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9146 | 91.46% |
| CYP3A4 inhibition | - | 0.8394 | 83.94% |
| CYP2C9 inhibition | - | 0.5729 | 57.29% |
| CYP2C19 inhibition | - | 0.5784 | 57.84% |
| CYP2D6 inhibition | - | 0.9262 | 92.62% |
| CYP1A2 inhibition | - | 0.6826 | 68.26% |
| CYP2C8 inhibition | + | 0.4746 | 47.46% |
| CYP inhibitory promiscuity | - | 0.9087 | 90.87% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.5948 | 59.48% |
| Eye corrosion | - | 0.9513 | 95.13% |
| Eye irritation | - | 0.9431 | 94.31% |
| Skin irritation | + | 0.6127 | 61.27% |
| Skin corrosion | - | 0.9834 | 98.34% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7556 | 75.56% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.5912 | 59.12% |
| skin sensitisation | + | 0.7325 | 73.25% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | - | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.7451 | 74.51% |
| Acute Oral Toxicity (c) | III | 0.8469 | 84.69% |
| Estrogen receptor binding | + | 0.7468 | 74.68% |
| Androgen receptor binding | + | 0.6004 | 60.04% |
| Thyroid receptor binding | + | 0.6809 | 68.09% |
| Glucocorticoid receptor binding | + | 0.7969 | 79.69% |
| Aromatase binding | + | 0.6088 | 60.88% |
| PPAR gamma | - | 0.4840 | 48.40% |
| Honey bee toxicity | - | 0.8055 | 80.55% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| 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 | 95.47% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.91% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.84% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.46% | 90.17% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.08% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.71% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.43% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.01% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.76% | 98.95% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.41% | 93.03% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.22% | 93.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.40% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.39% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.24% | 91.19% |
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 | 78412750 |
| LOTUS | LTS0008437 |
| wikiData | Q104201453 |