17-(5,6-dimethylhept-3-en-2-yl)-5-methoxy-10,13-dimethyl-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,9-diol
| Internal ID | 1347c834-f2e5-401f-8a21-b4bf407af444 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids |
| IUPAC Name | 17-(5,6-dimethylhept-3-en-2-yl)-5-methoxy-10,13-dimethyl-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,9-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H48O3/c1-19(2)20(3)8-9-21(4)23-10-11-24-25-13-15-28(32-7)14-12-22(30)18-27(28,6)29(25,31)17-16-26(23,24)5/h8-9,13,19-24,30-31H,10-12,14-18H2,1-7H3 |
| InChI Key | OZENNGVRVKCACI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H48O3 |
| Molecular Weight | 444.70 g/mol |
| Exact Mass | 444.36034539 g/mol |
| Topological Polar Surface Area (TPSA) | 49.70 Ų |
| XlogP | 5.80 |
| Atomic LogP (AlogP) | 6.29 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 17-(5,6-dimethylhept-3-en-2-yl)-5-methoxy-10,13-dimethyl-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,9-diol](https://plantaedb.com/storage/docs/compounds/2023/11/3e6c9f40-7f9f-11ee-bdf7-8f56e1351968.jpg "2D Structure of 17-(5,6-dimethylhept-3-en-2-yl)-5-methoxy-10,13-dimethyl-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,9-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9970 | 99.70% |
| Caco-2 | + | 0.5365 | 53.65% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6893 | 68.93% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8406 | 84.06% |
| OATP1B3 inhibitior | + | 0.9426 | 94.26% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.7740 | 77.40% |
| P-glycoprotein inhibitior | - | 0.5156 | 51.56% |
| P-glycoprotein substrate | - | 0.5439 | 54.39% |
| CYP3A4 substrate | + | 0.6635 | 66.35% |
| CYP2C9 substrate | - | 0.7713 | 77.13% |
| CYP2D6 substrate | - | 0.7662 | 76.62% |
| CYP3A4 inhibition | - | 0.8806 | 88.06% |
| CYP2C9 inhibition | - | 0.7119 | 71.19% |
| CYP2C19 inhibition | - | 0.6922 | 69.22% |
| CYP2D6 inhibition | - | 0.9435 | 94.35% |
| CYP1A2 inhibition | - | 0.6964 | 69.64% |
| CYP2C8 inhibition | - | 0.6166 | 61.66% |
| CYP inhibitory promiscuity | - | 0.7528 | 75.28% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5105 | 51.05% |
| Eye corrosion | - | 0.9921 | 99.21% |
| Eye irritation | - | 0.9614 | 96.14% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.9525 | 95.25% |
| Ames mutagenesis | - | 0.5970 | 59.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7083 | 70.83% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.6176 | 61.76% |
| skin sensitisation | - | 0.6971 | 69.71% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.7758 | 77.58% |
| Acute Oral Toxicity (c) | I | 0.4860 | 48.60% |
| Estrogen receptor binding | + | 0.7882 | 78.82% |
| Androgen receptor binding | + | 0.7406 | 74.06% |
| Thyroid receptor binding | + | 0.6614 | 66.14% |
| Glucocorticoid receptor binding | + | 0.7522 | 75.22% |
| Aromatase binding | + | 0.5858 | 58.58% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.7525 | 75.25% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9801 | 98.01% |
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 | 97.89% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.47% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.69% | 90.17% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.62% | 95.93% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.46% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.38% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.33% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.37% | 97.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.65% | 97.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.98% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.19% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.90% | 85.14% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.46% | 82.69% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.31% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.66% | 91.07% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 81.83% | 94.23% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 81.77% | 95.00% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 81.07% | 97.33% |
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 | 162979639 |
| LOTUS | LTS0244629 |
| wikiData | Q104194071 |