15-(5,6-Dimethylhept-3-en-2-yl)-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-10-ene-5,9-diol
| Internal ID | 39b57aa2-810c-497d-af50-b5ffd99cd7c9 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids |
| IUPAC Name | 15-(5,6-dimethylhept-3-en-2-yl)-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-10-ene-5,9-diol |
| SMILES (Canonical) | CC(C)C(C)C=CC(C)C1CCC2C1(CCC3C2=CC(C45C3(CCC(C4O5)O)C)O)C |
| SMILES (Isomeric) | CC(C)C(C)C=CC(C)C1CCC2C1(CCC3C2=CC(C45C3(CCC(C4O5)O)C)O)C |
| InChI | InChI=1S/C28H44O3/c1-16(2)17(3)7-8-18(4)20-9-10-21-19-15-24(30)28-25(31-28)23(29)12-14-27(28,6)22(19)11-13-26(20,21)5/h7-8,15-18,20-25,29-30H,9-14H2,1-6H3 |
| InChI Key | VSKOELNSOFBWQU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H44O3 |
| Molecular Weight | 428.60 g/mol |
| Exact Mass | 428.32904526 g/mol |
| Topological Polar Surface Area (TPSA) | 53.00 Ų |
| XlogP | 5.60 |
| Atomic LogP (AlogP) | 5.51 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 15-(5,6-Dimethylhept-3-en-2-yl)-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-10-ene-5,9-diol](https://plantaedb.com/storage/docs/compounds/2023/11/20606a40-86f9-11ee-aa50-575327079cef.jpg "2D Structure of 15-(5,6-Dimethylhept-3-en-2-yl)-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-10-ene-5,9-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9934 | 99.34% |
| Caco-2 | - | 0.5269 | 52.69% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5679 | 56.79% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7488 | 74.88% |
| OATP1B3 inhibitior | + | 0.9733 | 97.33% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.5544 | 55.44% |
| P-glycoprotein inhibitior | - | 0.6156 | 61.56% |
| P-glycoprotein substrate | - | 0.6084 | 60.84% |
| CYP3A4 substrate | + | 0.6527 | 65.27% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7296 | 72.96% |
| CYP3A4 inhibition | - | 0.8522 | 85.22% |
| CYP2C9 inhibition | - | 0.6475 | 64.75% |
| CYP2C19 inhibition | - | 0.6250 | 62.50% |
| CYP2D6 inhibition | - | 0.9290 | 92.90% |
| CYP1A2 inhibition | - | 0.6188 | 61.88% |
| CYP2C8 inhibition | - | 0.6511 | 65.11% |
| CYP inhibitory promiscuity | - | 0.8022 | 80.22% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5289 | 52.89% |
| Eye corrosion | - | 0.9896 | 98.96% |
| Eye irritation | - | 0.9729 | 97.29% |
| Skin irritation | - | 0.5383 | 53.83% |
| Skin corrosion | - | 0.9278 | 92.78% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4039 | 40.39% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | - | 0.7176 | 71.76% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.7985 | 79.85% |
| Acute Oral Toxicity (c) | IV | 0.3532 | 35.32% |
| Estrogen receptor binding | + | 0.8199 | 81.99% |
| Androgen receptor binding | + | 0.6851 | 68.51% |
| Thyroid receptor binding | + | 0.6593 | 65.93% |
| Glucocorticoid receptor binding | + | 0.6756 | 67.56% |
| Aromatase binding | - | 0.5271 | 52.71% |
| PPAR gamma | + | 0.5341 | 53.41% |
| Honey bee toxicity | - | 0.8449 | 84.49% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9733 | 97.33% |
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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.83% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.12% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.99% | 82.69% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.51% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.95% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.30% | 97.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.83% | 98.95% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 88.29% | 85.31% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.29% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.29% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.89% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.08% | 97.25% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.98% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.83% | 100.00% |
| CHEMBL4444 | P04070 | Vitamin K-dependent protein C | 82.21% | 93.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.47% | 91.07% |
| CHEMBL5028 | O14672 | ADAM10 | 81.06% | 97.50% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 80.58% | 85.11% |
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 | 75240315 |
| LOTUS | LTS0129058 |
| wikiData | Q104199749 |