15-(5,6-Dimethylhept-3-en-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 | 7f3ac728-7fc8-40b4-b32b-4dda32bede20 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids |
| IUPAC Name | 15-(5,6-dimethylhept-3-en-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/C28H42O4/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/h7-8,11-12,15-21,23-25,29,31H,9-10,13-14H2,1-6H3 |
| InChI Key | HCTBYXCIKJUVQB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H42O4 |
| Molecular Weight | 442.60 g/mol |
| Exact Mass | 442.30830982 g/mol |
| Topological Polar Surface Area (TPSA) | 70.10 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 4.55 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 15-(5,6-Dimethylhept-3-en-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/2023/11/4c57c5a0-8654-11ee-a37d-4b3456c5a49e.jpg "2D Structure of 15-(5,6-Dimethylhept-3-en-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 | + | 0.9831 | 98.31% |
| Caco-2 | - | 0.6713 | 67.13% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5610 | 56.10% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8636 | 86.36% |
| OATP1B3 inhibitior | + | 0.9664 | 96.64% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6564 | 65.64% |
| BSEP inhibitior | - | 0.5459 | 54.59% |
| P-glycoprotein inhibitior | - | 0.5270 | 52.70% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.7148 | 71.48% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8674 | 86.74% |
| CYP3A4 inhibition | - | 0.7711 | 77.11% |
| CYP2C9 inhibition | - | 0.7664 | 76.64% |
| CYP2C19 inhibition | - | 0.7580 | 75.80% |
| CYP2D6 inhibition | - | 0.9498 | 94.98% |
| CYP1A2 inhibition | - | 0.5516 | 55.16% |
| CYP2C8 inhibition | - | 0.6196 | 61.96% |
| CYP inhibitory promiscuity | - | 0.9333 | 93.33% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5994 | 59.94% |
| Eye corrosion | - | 0.9906 | 99.06% |
| Eye irritation | - | 0.9698 | 96.98% |
| Skin irritation | + | 0.5350 | 53.50% |
| Skin corrosion | - | 0.9152 | 91.52% |
| Ames mutagenesis | - | 0.6114 | 61.14% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4372 | 43.72% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.5163 | 51.63% |
| skin sensitisation | - | 0.7563 | 75.63% |
| Respiratory toxicity | + | 0.9000 | 90.00% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | + | 0.4507 | 45.07% |
| Acute Oral Toxicity (c) | III | 0.3406 | 34.06% |
| Estrogen receptor binding | + | 0.7811 | 78.11% |
| Androgen receptor binding | + | 0.7723 | 77.23% |
| Thyroid receptor binding | + | 0.6502 | 65.02% |
| Glucocorticoid receptor binding | + | 0.5527 | 55.27% |
| Aromatase binding | + | 0.6069 | 60.69% |
| PPAR gamma | + | 0.5484 | 54.84% |
| Honey bee toxicity | - | 0.7090 | 70.90% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9703 | 97.03% |
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 | 98.11% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.01% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.39% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.69% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.95% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.18% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.84% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.75% | 93.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.98% | 91.07% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.58% | 97.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.08% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.41% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.07% | 89.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.11% | 82.69% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.53% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.08% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.96% | 99.23% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.22% | 95.89% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.85% | 96.77% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73802222 |
| LOTUS | LTS0002786 |
| wikiData | Q105025975 |