15-(5,6-Dimethylheptan-2-yl)-9,18-dihydroxy-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-4-en-3-one
| Internal ID | e5696c37-2595-4f93-9cca-bb80a8a8bc56 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids |
| IUPAC Name | 15-(5,6-dimethylheptan-2-yl)-9,18-dihydroxy-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-4-en-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H44O4/c1-15(2)16(3)7-8-17(4)19-9-10-20-18-13-23(31)28-24(32-28)12-11-22(30)27(28,6)25(18)21(29)14-26(19,20)5/h11-12,15-21,23-25,29,31H,7-10,13-14H2,1-6H3 |
| InChI Key | ROLZEBKYDCJBRI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H44O4 |
| Molecular Weight | 444.60 g/mol |
| Exact Mass | 444.32395988 g/mol |
| Topological Polar Surface Area (TPSA) | 70.10 Ų |
| XlogP | 5.60 |
| Atomic LogP (AlogP) | 4.77 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 15-(5,6-Dimethylheptan-2-yl)-9,18-dihydroxy-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-4-en-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/5291df20-7fb8-11ee-b1ab-1f52774beacf.jpg "2D Structure of 15-(5,6-Dimethylheptan-2-yl)-9,18-dihydroxy-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-4-en-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9814 | 98.14% |
| Caco-2 | - | 0.6351 | 63.51% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5563 | 55.63% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8796 | 87.96% |
| OATP1B3 inhibitior | + | 0.9663 | 96.63% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7314 | 73.14% |
| BSEP inhibitior | + | 0.6597 | 65.97% |
| P-glycoprotein inhibitior | - | 0.5246 | 52.46% |
| P-glycoprotein substrate | + | 0.5962 | 59.62% |
| CYP3A4 substrate | + | 0.7182 | 71.82% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8674 | 86.74% |
| CYP3A4 inhibition | - | 0.7748 | 77.48% |
| CYP2C9 inhibition | - | 0.7713 | 77.13% |
| CYP2C19 inhibition | - | 0.7627 | 76.27% |
| CYP2D6 inhibition | - | 0.9506 | 95.06% |
| CYP1A2 inhibition | - | 0.6934 | 69.34% |
| CYP2C8 inhibition | - | 0.7206 | 72.06% |
| CYP inhibitory promiscuity | - | 0.8958 | 89.58% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6406 | 64.06% |
| Eye corrosion | - | 0.9910 | 99.10% |
| Eye irritation | - | 0.9661 | 96.61% |
| Skin irritation | + | 0.5367 | 53.67% |
| Skin corrosion | - | 0.9219 | 92.19% |
| Ames mutagenesis | - | 0.5620 | 56.20% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4241 | 42.41% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.5164 | 51.64% |
| skin sensitisation | - | 0.7616 | 76.16% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.5905 | 59.05% |
| Acute Oral Toxicity (c) | I | 0.3990 | 39.90% |
| Estrogen receptor binding | + | 0.7639 | 76.39% |
| Androgen receptor binding | + | 0.7874 | 78.74% |
| Thyroid receptor binding | + | 0.6424 | 64.24% |
| Glucocorticoid receptor binding | + | 0.6246 | 62.46% |
| Aromatase binding | + | 0.6597 | 65.97% |
| PPAR gamma | + | 0.5570 | 55.70% |
| Honey bee toxicity | - | 0.7491 | 74.91% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9723 | 97.23% |
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 | 96.97% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.74% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.40% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.20% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.93% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.25% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.99% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 89.00% | 96.43% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.70% | 89.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.58% | 95.93% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.46% | 90.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.03% | 95.89% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.66% | 93.04% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.60% | 93.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.55% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.45% | 86.33% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.84% | 96.77% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.84% | 91.07% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.39% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.63% | 94.45% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 81.32% | 92.78% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.24% | 97.14% |
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 | 73802223 |
| LOTUS | LTS0023042 |
| wikiData | Q105242316 |