(3S,5R,9R,10S,13R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
| Internal ID | 0b7d9d2f-cdbf-475d-8ad0-5c139299c866 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | (3S,5R,9R,10S,13R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-22,24,26,29H,11-17H2,1-6H3/b8-7+/t19-,20+,21-,22-,24+,26-,27-,28+/m0/s1 |
| InChI Key | TWUBWLZYUBYCFC-AZABGNKKSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C28H44O |
| Molecular Weight | 396.60 g/mol |
| Exact Mass | 396.339216023 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 7.20 |
| Atomic LogP (AlogP) | 7.33 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (3S,5R,9R,10S,13R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/58b28ad0-80ce-11ee-91b6-4b593d07544e.jpg "2D Structure of (3S,5R,9R,10S,13R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6474 | 64.74% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.4902 | 49.02% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8119 | 81.19% |
| OATP1B3 inhibitior | + | 0.9479 | 94.79% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9148 | 91.48% |
| P-glycoprotein inhibitior | - | 0.4354 | 43.54% |
| P-glycoprotein substrate | - | 0.6564 | 65.64% |
| CYP3A4 substrate | + | 0.6557 | 65.57% |
| CYP2C9 substrate | - | 0.8255 | 82.55% |
| CYP2D6 substrate | - | 0.7567 | 75.67% |
| 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 | - | 0.6984 | 69.84% |
| CYP inhibitory promiscuity | - | 0.7895 | 78.95% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5233 | 52.33% |
| Eye corrosion | - | 0.9886 | 98.86% |
| Eye irritation | - | 0.9771 | 97.71% |
| Skin irritation | + | 0.6637 | 66.37% |
| Skin corrosion | - | 0.9564 | 95.64% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7523 | 75.23% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.5390 | 53.90% |
| skin sensitisation | + | 0.6508 | 65.08% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.8368 | 83.68% |
| Acute Oral Toxicity (c) | I | 0.5416 | 54.16% |
| Estrogen receptor binding | + | 0.8055 | 80.55% |
| Androgen receptor binding | + | 0.6765 | 67.65% |
| Thyroid receptor binding | + | 0.6609 | 66.09% |
| Glucocorticoid receptor binding | + | 0.7222 | 72.22% |
| Aromatase binding | - | 0.6474 | 64.74% |
| PPAR gamma | - | 0.5686 | 56.86% |
| Honey bee toxicity | - | 0.8487 | 84.87% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| 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 | 97.20% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.57% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.69% | 96.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.59% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.96% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.69% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.10% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.27% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.12% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.60% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.34% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.69% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.02% | 93.56% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.93% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.21% | 92.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.06% | 86.33% |
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 | 12308951 |
| LOTUS | LTS0227621 |
| wikiData | Q105266107 |