17-(5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-1,3,7-triol
| Internal ID | 4485abd9-eb26-4c9a-a581-f0f2c0946755 |
| 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-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-1,3,7-triol |
| SMILES (Canonical) | CC(C)C(C)C=CC(C)C1CCC2C1(CCC3C2C(C=C4C3(C(CC(C4)O)O)C)O)C |
| SMILES (Isomeric) | CC(C)C(C)C=CC(C)C1CCC2C1(CCC3C2C(C=C4C3(C(CC(C4)O)O)C)O)C |
| InChI | InChI=1S/C28H46O3/c1-16(2)17(3)7-8-18(4)21-9-10-22-26-23(11-12-27(21,22)5)28(6)19(14-24(26)30)13-20(29)15-25(28)31/h7-8,14,16-18,20-26,29-31H,9-13,15H2,1-6H3 |
| InChI Key | JONUAVOYQQTXRP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H46O3 |
| Molecular Weight | 430.70 g/mol |
| Exact Mass | 430.34469533 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 5.90 |
| Atomic LogP (AlogP) | 5.35 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 17-(5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-1,3,7-triol](https://plantaedb.com/storage/docs/compounds/2023/11/25f0de50-8502-11ee-a1d7-55d931f34db7.jpg "2D Structure of 17-(5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-1,3,7-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9938 | 99.38% |
| Caco-2 | - | 0.6313 | 63.13% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Lysosomes | 0.5038 | 50.38% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7636 | 76.36% |
| OATP1B3 inhibitior | + | 0.9575 | 95.75% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.4546 | 45.46% |
| P-glycoprotein inhibitior | - | 0.5916 | 59.16% |
| P-glycoprotein substrate | - | 0.5669 | 56.69% |
| CYP3A4 substrate | + | 0.7065 | 70.65% |
| CYP2C9 substrate | - | 0.6197 | 61.97% |
| CYP2D6 substrate | - | 0.7147 | 71.47% |
| CYP3A4 inhibition | - | 0.8784 | 87.84% |
| CYP2C9 inhibition | - | 0.8454 | 84.54% |
| CYP2C19 inhibition | - | 0.8621 | 86.21% |
| CYP2D6 inhibition | - | 0.9412 | 94.12% |
| CYP1A2 inhibition | - | 0.8143 | 81.43% |
| CYP2C8 inhibition | - | 0.5919 | 59.19% |
| CYP inhibitory promiscuity | - | 0.6639 | 66.39% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5266 | 52.66% |
| Eye corrosion | - | 0.9918 | 99.18% |
| Eye irritation | - | 0.9728 | 97.28% |
| Skin irritation | + | 0.6116 | 61.16% |
| Skin corrosion | - | 0.9399 | 93.99% |
| Ames mutagenesis | - | 0.6644 | 66.44% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4208 | 42.08% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | - | 0.5223 | 52.23% |
| skin sensitisation | - | 0.6255 | 62.55% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.9875 | 98.75% |
| Nephrotoxicity | - | 0.7764 | 77.64% |
| Acute Oral Toxicity (c) | I | 0.7922 | 79.22% |
| Estrogen receptor binding | + | 0.8038 | 80.38% |
| Androgen receptor binding | + | 0.7327 | 73.27% |
| Thyroid receptor binding | + | 0.6309 | 63.09% |
| Glucocorticoid receptor binding | + | 0.6277 | 62.77% |
| Aromatase binding | - | 0.5727 | 57.27% |
| PPAR gamma | - | 0.5422 | 54.22% |
| Honey bee toxicity | - | 0.7409 | 74.09% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9836 | 98.36% |
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 |
|---|---|---|---|---|
| CHEMBL226 | P30542 | Adenosine A1 receptor | 98.88% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.78% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.48% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.47% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.45% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.96% | 82.69% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.40% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.23% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.05% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.34% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.31% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.82% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.66% | 97.25% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.46% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 82.47% | 97.50% |
| CHEMBL4072 | P07858 | Cathepsin B | 81.96% | 93.67% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.81% | 93.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.50% | 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 | 75311323 |
| LOTUS | LTS0212178 |
| wikiData | Q105132440 |