15-(5,6-Dimethylhept-3-en-2-yl)-18-hydroxy-2,16-dimethyl-8-oxatetracyclo[9.7.0.03,9.012,16]octadeca-2,4-dien-7-one
| Internal ID | 48e54753-1684-4d82-8af3-a715551169f3 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | 15-(5,6-dimethylhept-3-en-2-yl)-18-hydroxy-2,16-dimethyl-8-oxatetracyclo[9.7.0.03,9.012,16]octadeca-2,4-dien-7-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H42O3/c1-16(2)17(3)10-11-18(4)22-12-13-23-21-14-25-20(8-7-9-26(30)31-25)19(5)27(21)24(29)15-28(22,23)6/h7-8,10-11,16-18,21-25,27,29H,9,12-15H2,1-6H3 |
| InChI Key | NTEIHNCCQSRDPA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H42O3 |
| Molecular Weight | 426.60 g/mol |
| Exact Mass | 426.31339520 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 5.90 |
| Atomic LogP (AlogP) | 6.09 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 15-(5,6-Dimethylhept-3-en-2-yl)-18-hydroxy-2,16-dimethyl-8-oxatetracyclo[9.7.0.03,9.012,16]octadeca-2,4-dien-7-one](https://plantaedb.com/storage/docs/compounds/2023/11/9d5352f0-86ec-11ee-9071-ef9957f36019.jpg "2D Structure of 15-(5,6-Dimethylhept-3-en-2-yl)-18-hydroxy-2,16-dimethyl-8-oxatetracyclo[9.7.0.03,9.012,16]octadeca-2,4-dien-7-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9948 | 99.48% |
| Caco-2 | - | 0.5483 | 54.83% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7008 | 70.08% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8426 | 84.26% |
| OATP1B3 inhibitior | + | 0.9821 | 98.21% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.5693 | 56.93% |
| P-glycoprotein inhibitior | + | 0.6178 | 61.78% |
| P-glycoprotein substrate | - | 0.5671 | 56.71% |
| CYP3A4 substrate | + | 0.7097 | 70.97% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8751 | 87.51% |
| CYP3A4 inhibition | - | 0.8408 | 84.08% |
| CYP2C9 inhibition | - | 0.8363 | 83.63% |
| CYP2C19 inhibition | - | 0.7864 | 78.64% |
| CYP2D6 inhibition | - | 0.9385 | 93.85% |
| CYP1A2 inhibition | - | 0.6990 | 69.90% |
| CYP2C8 inhibition | - | 0.6634 | 66.34% |
| CYP inhibitory promiscuity | - | 0.9031 | 90.31% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5771 | 57.71% |
| Eye corrosion | - | 0.9941 | 99.41% |
| Eye irritation | - | 0.9676 | 96.76% |
| Skin irritation | + | 0.6457 | 64.57% |
| Skin corrosion | - | 0.9377 | 93.77% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7872 | 78.72% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.6250 | 62.50% |
| skin sensitisation | - | 0.6262 | 62.62% |
| Respiratory toxicity | + | 0.9000 | 90.00% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | + | 0.4941 | 49.41% |
| Acute Oral Toxicity (c) | III | 0.6744 | 67.44% |
| Estrogen receptor binding | + | 0.7872 | 78.72% |
| Androgen receptor binding | + | 0.7156 | 71.56% |
| Thyroid receptor binding | + | 0.5667 | 56.67% |
| Glucocorticoid receptor binding | + | 0.7253 | 72.53% |
| Aromatase binding | - | 0.5941 | 59.41% |
| PPAR gamma | + | 0.5761 | 57.61% |
| Honey bee toxicity | - | 0.7715 | 77.15% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9908 | 99.08% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.44% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.17% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.90% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.50% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.04% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.00% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.88% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.73% | 99.23% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.48% | 93.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.61% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.37% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.03% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.55% | 94.73% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.56% | 95.93% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.49% | 97.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.20% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.18% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.90% | 91.07% |
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 | 73836025 |
| LOTUS | LTS0020149 |
| wikiData | Q105185410 |