15-(5,6-Dimethylhept-3-en-2-yl)-10-methoxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-11-en-5-ol
| Internal ID | 62f1375d-5440-4c2f-a1e3-37c13ee6b192 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids |
| IUPAC Name | 15-(5,6-dimethylhept-3-en-2-yl)-10-methoxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-11-en-5-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H46O3/c1-17(2)18(3)8-9-19(4)21-10-11-22-24-23(13-14-27(21,22)5)28(6)15-12-20(30)16-29(28)26(32-29)25(24)31-7/h8-9,17-21,23,25-26,30H,10-16H2,1-7H3 |
| InChI Key | BJTPDQYXZBBHFO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H46O3 |
| Molecular Weight | 442.70 g/mol |
| Exact Mass | 442.34469533 g/mol |
| Topological Polar Surface Area (TPSA) | 42.00 Ų |
| XlogP | 5.70 |
| Atomic LogP (AlogP) | 6.31 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 15-(5,6-Dimethylhept-3-en-2-yl)-10-methoxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-11-en-5-ol](https://plantaedb.com/storage/docs/compounds/2023/11/82dec8b0-83bc-11ee-9d49-ed7b353fc9f0.jpg "2D Structure of 15-(5,6-Dimethylhept-3-en-2-yl)-10-methoxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-11-en-5-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9953 | 99.53% |
| Caco-2 | + | 0.5238 | 52.38% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.5904 | 59.04% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8076 | 80.76% |
| OATP1B3 inhibitior | + | 0.9682 | 96.82% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.4898 | 48.98% |
| P-glycoprotein inhibitior | - | 0.4719 | 47.19% |
| P-glycoprotein substrate | - | 0.5959 | 59.59% |
| CYP3A4 substrate | + | 0.6920 | 69.20% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7296 | 72.96% |
| CYP3A4 inhibition | - | 0.8072 | 80.72% |
| CYP2C9 inhibition | - | 0.5667 | 56.67% |
| CYP2C19 inhibition | - | 0.6135 | 61.35% |
| CYP2D6 inhibition | - | 0.9288 | 92.88% |
| CYP1A2 inhibition | - | 0.6608 | 66.08% |
| CYP2C8 inhibition | + | 0.5069 | 50.69% |
| CYP inhibitory promiscuity | - | 0.8708 | 87.08% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5781 | 57.81% |
| Eye corrosion | - | 0.9880 | 98.80% |
| Eye irritation | - | 0.9499 | 94.99% |
| Skin irritation | - | 0.6146 | 61.46% |
| Skin corrosion | - | 0.9374 | 93.74% |
| Ames mutagenesis | - | 0.6937 | 69.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6733 | 67.33% |
| Micronuclear | - | 0.6700 | 67.00% |
| Hepatotoxicity | - | 0.6872 | 68.72% |
| skin sensitisation | - | 0.7235 | 72.35% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.5633 | 56.33% |
| Acute Oral Toxicity (c) | IV | 0.3925 | 39.25% |
| Estrogen receptor binding | + | 0.8508 | 85.08% |
| Androgen receptor binding | + | 0.7563 | 75.63% |
| Thyroid receptor binding | + | 0.6468 | 64.68% |
| Glucocorticoid receptor binding | + | 0.7662 | 76.62% |
| Aromatase binding | + | 0.5523 | 55.23% |
| PPAR gamma | + | 0.5789 | 57.89% |
| Honey bee toxicity | - | 0.7050 | 70.50% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9446 | 94.46% |
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 | 98.03% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.72% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.19% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.70% | 85.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.69% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 91.62% | 91.07% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.43% | 97.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.92% | 97.14% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 89.37% | 92.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.77% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.71% | 82.69% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.98% | 98.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.90% | 93.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.84% | 95.93% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.07% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.90% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.22% | 100.00% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 81.31% | 99.18% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 81.22% | 95.71% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.94% | 100.00% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 80.50% | 95.00% |
| CHEMBL4444 | P04070 | Vitamin K-dependent protein C | 80.40% | 93.89% |
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 | 75060243 |
| LOTUS | LTS0064534 |
| wikiData | Q104937348 |