17-(5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-2,3,4,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,5,6,14-tetrol
| Internal ID | bf7372fd-5445-4ef1-93f0-68d28f10e434 |
| 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)-10,13-dimethyl-2,3,4,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,5,6,14-tetrol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H44O4/c1-17(2)18(3)7-8-19(4)21-11-14-27(31)23-15-24(30)28(32)16-20(29)9-12-26(28,6)22(23)10-13-25(21,27)5/h7-8,10,15,17-21,24,29-32H,9,11-14,16H2,1-6H3 |
| InChI Key | UINOLJHENPVVMP-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) | 80.90 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 4.53 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 17-(5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-2,3,4,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,5,6,14-tetrol](https://plantaedb.com/storage/docs/compounds/2023/11/4c6a6ea0-8251-11ee-ba38-b15d0735f445.jpg "2D Structure of 17-(5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-2,3,4,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,5,6,14-tetrol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9835 | 98.35% |
| Caco-2 | - | 0.5534 | 55.34% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6315 | 63.15% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8491 | 84.91% |
| OATP1B3 inhibitior | + | 0.8853 | 88.53% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7321 | 73.21% |
| BSEP inhibitior | + | 0.7222 | 72.22% |
| P-glycoprotein inhibitior | - | 0.6029 | 60.29% |
| P-glycoprotein substrate | + | 0.5217 | 52.17% |
| CYP3A4 substrate | + | 0.6507 | 65.07% |
| CYP2C9 substrate | - | 0.7952 | 79.52% |
| CYP2D6 substrate | - | 0.8011 | 80.11% |
| CYP3A4 inhibition | - | 0.9141 | 91.41% |
| CYP2C9 inhibition | - | 0.8360 | 83.60% |
| CYP2C19 inhibition | - | 0.7940 | 79.40% |
| CYP2D6 inhibition | - | 0.9445 | 94.45% |
| CYP1A2 inhibition | - | 0.8508 | 85.08% |
| CYP2C8 inhibition | - | 0.5725 | 57.25% |
| CYP inhibitory promiscuity | - | 0.8973 | 89.73% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6192 | 61.92% |
| Eye corrosion | - | 0.9916 | 99.16% |
| Eye irritation | - | 0.9493 | 94.93% |
| Skin irritation | + | 0.5732 | 57.32% |
| Skin corrosion | - | 0.9313 | 93.13% |
| Ames mutagenesis | - | 0.6470 | 64.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4482 | 44.82% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | - | 0.5426 | 54.26% |
| skin sensitisation | - | 0.7379 | 73.79% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.5548 | 55.48% |
| Acute Oral Toxicity (c) | I | 0.6247 | 62.47% |
| Estrogen receptor binding | + | 0.7598 | 75.98% |
| Androgen receptor binding | + | 0.7302 | 73.02% |
| Thyroid receptor binding | + | 0.6842 | 68.42% |
| Glucocorticoid receptor binding | + | 0.6473 | 64.73% |
| Aromatase binding | + | 0.5757 | 57.57% |
| PPAR gamma | - | 0.5494 | 54.94% |
| Honey bee toxicity | - | 0.7738 | 77.38% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| 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 | 95.73% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.53% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.45% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.97% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.97% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.31% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.10% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.52% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.32% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.14% | 97.14% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.09% | 82.69% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.47% | 95.93% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.82% | 93.56% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 82.58% | 95.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.23% | 100.00% |
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 | 78163698 |
| LOTUS | LTS0268152 |
| wikiData | Q104198243 |