17-(5,6-dimethylhept-3-en-2-yl)-4,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
| Internal ID | 3329acf7-67c9-43e7-8b9b-0c87c4ee0d5d |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | 17-(5,6-dimethylhept-3-en-2-yl)-4,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H48O/c1-18(2)19(3)8-9-20(4)23-12-13-25-22-10-11-24-21(5)27(30)15-17-29(24,7)26(22)14-16-28(23,25)6/h8-9,11,18-23,25-27,30H,10,12-17H2,1-7H3 |
| InChI Key | IJWMVKBLTSNFEG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H48O |
| Molecular Weight | 412.70 g/mol |
| Exact Mass | 412.370516150 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 8.30 |
| Atomic LogP (AlogP) | 7.66 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 17-(5,6-dimethylhept-3-en-2-yl)-4,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/65b23fc0-86a5-11ee-8bc1-7318ea12dbd4.jpg "2D Structure of 17-(5,6-dimethylhept-3-en-2-yl)-4,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5431 | 54.31% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.4902 | 49.02% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8995 | 89.95% |
| OATP1B3 inhibitior | + | 0.9479 | 94.79% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.6312 | 63.12% |
| P-glycoprotein inhibitior | - | 0.4462 | 44.62% |
| P-glycoprotein substrate | - | 0.6267 | 62.67% |
| CYP3A4 substrate | + | 0.7110 | 71.10% |
| CYP2C9 substrate | - | 0.6197 | 61.97% |
| CYP2D6 substrate | - | 0.7147 | 71.47% |
| CYP3A4 inhibition | - | 0.8916 | 89.16% |
| CYP2C9 inhibition | - | 0.9071 | 90.71% |
| CYP2C19 inhibition | - | 0.9025 | 90.25% |
| CYP2D6 inhibition | - | 0.9478 | 94.78% |
| CYP1A2 inhibition | - | 0.9140 | 91.40% |
| CYP2C8 inhibition | - | 0.6080 | 60.80% |
| CYP inhibitory promiscuity | - | 0.7895 | 78.95% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5233 | 52.33% |
| Eye corrosion | - | 0.9886 | 98.86% |
| Eye irritation | - | 0.9711 | 97.11% |
| Skin irritation | + | 0.6637 | 66.37% |
| Skin corrosion | - | 0.9564 | 95.64% |
| Ames mutagenesis | - | 0.8114 | 81.14% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6551 | 65.51% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | + | 0.6508 | 65.08% |
| Respiratory toxicity | + | 0.9111 | 91.11% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.8978 | 89.78% |
| Acute Oral Toxicity (c) | I | 0.5416 | 54.16% |
| Estrogen receptor binding | + | 0.8406 | 84.06% |
| Androgen receptor binding | + | 0.7839 | 78.39% |
| Thyroid receptor binding | + | 0.6270 | 62.70% |
| Glucocorticoid receptor binding | + | 0.6466 | 64.66% |
| Aromatase binding | - | 0.6021 | 60.21% |
| PPAR gamma | - | 0.5398 | 53.98% |
| Honey bee toxicity | - | 0.7908 | 79.08% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9865 | 98.65% |
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 | 95.66% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.12% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.89% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.35% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.18% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.54% | 95.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.49% | 95.93% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.15% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.38% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.61% | 93.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.27% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.23% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.01% | 95.89% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.08% | 96.77% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.97% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.94% | 97.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162870278 |
| LOTUS | LTS0275993 |
| wikiData | Q105114184 |