15-(5,6-Dimethylhept-3-en-2-yl)-5,10-dihydroxy-2-methyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-11-ene-16-carboxylic acid
| Internal ID | 5f3b585e-f45c-41ee-ae8e-42dc00430611 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids |
| IUPAC Name | 15-(5,6-dimethylhept-3-en-2-yl)-5,10-dihydroxy-2-methyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-11-ene-16-carboxylic acid |
| SMILES (Canonical) | CC(C)C(C)C=CC(C)C1CCC2=C3C(CCC12C(=O)O)C4(CCC(CC45C(C3O)O5)O)C |
| SMILES (Isomeric) | CC(C)C(C)C=CC(C)C1CCC2=C3C(CCC12C(=O)O)C4(CCC(CC45C(C3O)O5)O)C |
| InChI | InChI=1S/C28H42O5/c1-15(2)16(3)6-7-17(4)19-8-9-21-22-20(11-13-27(19,21)25(31)32)26(5)12-10-18(29)14-28(26)24(33-28)23(22)30/h6-7,15-20,23-24,29-30H,8-14H2,1-5H3,(H,31,32) |
| InChI Key | OVRATKCWDGNQGC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H42O5 |
| Molecular Weight | 458.60 g/mol |
| Exact Mass | 458.30322444 g/mol |
| Topological Polar Surface Area (TPSA) | 90.30 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 4.72 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 15-(5,6-Dimethylhept-3-en-2-yl)-5,10-dihydroxy-2-methyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-11-ene-16-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/6bab4360-7ef3-11ee-8653-09c96b858af9.jpg "2D Structure of 15-(5,6-Dimethylhept-3-en-2-yl)-5,10-dihydroxy-2-methyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-11-ene-16-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9882 | 98.82% |
| Caco-2 | - | 0.6236 | 62.36% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7095 | 70.95% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7854 | 78.54% |
| OATP1B3 inhibitior | + | 0.9163 | 91.63% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5821 | 58.21% |
| BSEP inhibitior | + | 0.7771 | 77.71% |
| P-glycoprotein inhibitior | - | 0.6220 | 62.20% |
| P-glycoprotein substrate | - | 0.6333 | 63.33% |
| CYP3A4 substrate | + | 0.6747 | 67.47% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8397 | 83.97% |
| CYP3A4 inhibition | - | 0.7768 | 77.68% |
| CYP2C9 inhibition | - | 0.6782 | 67.82% |
| CYP2C19 inhibition | - | 0.7433 | 74.33% |
| CYP2D6 inhibition | - | 0.9438 | 94.38% |
| CYP1A2 inhibition | - | 0.6086 | 60.86% |
| CYP2C8 inhibition | + | 0.5270 | 52.70% |
| CYP inhibitory promiscuity | - | 0.9302 | 93.02% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5512 | 55.12% |
| Eye corrosion | - | 0.9914 | 99.14% |
| Eye irritation | - | 0.9573 | 95.73% |
| Skin irritation | + | 0.5614 | 56.14% |
| Skin corrosion | - | 0.9245 | 92.45% |
| Ames mutagenesis | - | 0.5737 | 57.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4867 | 48.67% |
| Micronuclear | - | 0.6800 | 68.00% |
| Hepatotoxicity | - | 0.6250 | 62.50% |
| skin sensitisation | - | 0.7621 | 76.21% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | + | 0.6386 | 63.86% |
| Acute Oral Toxicity (c) | I | 0.3366 | 33.66% |
| Estrogen receptor binding | + | 0.8547 | 85.47% |
| Androgen receptor binding | + | 0.7311 | 73.11% |
| Thyroid receptor binding | + | 0.5777 | 57.77% |
| Glucocorticoid receptor binding | + | 0.8028 | 80.28% |
| Aromatase binding | + | 0.6464 | 64.64% |
| PPAR gamma | + | 0.5320 | 53.20% |
| Honey bee toxicity | - | 0.7924 | 79.24% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9906 | 99.06% |
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 | 97.47% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.40% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.17% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.27% | 94.45% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 91.15% | 91.07% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.50% | 93.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.97% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.92% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.26% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.09% | 86.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.51% | 95.89% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.51% | 93.00% |
| CHEMBL5028 | O14672 | ADAM10 | 84.24% | 97.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.21% | 97.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.20% | 99.23% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 84.11% | 95.71% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.44% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.55% | 92.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.98% | 99.17% |
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 | 71340589 |
| LOTUS | LTS0104870 |
| wikiData | Q105201040 |