(22R)-2beta,3beta,14,22-Tetrahydroxy-5beta-ergosta-7,20-dien-6-one
| Internal ID | c56779f4-3f20-4f01-b3da-423de7b16f67 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Androstane steroids > Androgens and derivatives |
| IUPAC Name | (2S,3R,5R,9R,10R,13R,14S,17R)-2,3,14-trihydroxy-17-[(3R,5S)-3-hydroxy-5,6-dimethylhept-1-en-2-yl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H44O5/c1-15(2)16(3)11-22(29)17(4)18-8-10-28(33)20-12-23(30)21-13-24(31)25(32)14-26(21,5)19(20)7-9-27(18,28)6/h12,15-16,18-19,21-22,24-25,29,31-33H,4,7-11,13-14H2,1-3,5-6H3/t16-,18+,19-,21-,22+,24+,25-,26+,27+,28+/m0/s1 |
| InChI Key | RHWDQPXMKCQCKR-IWEPWQGWSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C28H44O5 |
| Molecular Weight | 460.60 g/mol |
| Exact Mass | 460.31887450 g/mol |
| Topological Polar Surface Area (TPSA) | 98.00 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 3.79 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| CHEBI:175655 |
| DTXSID501167260 |
| 141360-91-0 |
| Ergosta-7,20-dien-6-one, 2,3,14,22-tetrahydroxy-, (2beta,3beta,5beta,22R)- |
| (2S,3R,5R,9R,10R,13R,14S,17R)-2,3,14-trihydroxy-17-[(3R,5S)-3-hydroxy-5,6-dimethylhept-1-en-2-yl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9923 | 99.23% |
| Caco-2 | + | 0.5244 | 52.44% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8003 | 80.03% |
| OATP2B1 inhibitior | - | 0.8584 | 85.84% |
| OATP1B1 inhibitior | + | 0.8698 | 86.98% |
| OATP1B3 inhibitior | + | 0.8908 | 89.08% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.4656 | 46.56% |
| P-glycoprotein inhibitior | - | 0.6534 | 65.34% |
| P-glycoprotein substrate | + | 0.5551 | 55.51% |
| CYP3A4 substrate | + | 0.6670 | 66.70% |
| CYP2C9 substrate | - | 0.8086 | 80.86% |
| CYP2D6 substrate | - | 0.8838 | 88.38% |
| CYP3A4 inhibition | - | 0.8058 | 80.58% |
| CYP2C9 inhibition | - | 0.8572 | 85.72% |
| CYP2C19 inhibition | - | 0.8108 | 81.08% |
| CYP2D6 inhibition | - | 0.9473 | 94.73% |
| CYP1A2 inhibition | - | 0.9209 | 92.09% |
| CYP2C8 inhibition | - | 0.7576 | 75.76% |
| CYP inhibitory promiscuity | - | 0.8862 | 88.62% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.7128 | 71.28% |
| Eye corrosion | - | 0.9931 | 99.31% |
| Eye irritation | - | 0.9354 | 93.54% |
| Skin irritation | + | 0.6352 | 63.52% |
| Skin corrosion | - | 0.9411 | 94.11% |
| Ames mutagenesis | - | 0.8170 | 81.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4586 | 45.86% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.5506 | 55.06% |
| skin sensitisation | - | 0.7067 | 70.67% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.7275 | 72.75% |
| Acute Oral Toxicity (c) | III | 0.5886 | 58.86% |
| Estrogen receptor binding | + | 0.7673 | 76.73% |
| Androgen receptor binding | + | 0.7421 | 74.21% |
| Thyroid receptor binding | + | 0.6526 | 65.26% |
| Glucocorticoid receptor binding | + | 0.7085 | 70.85% |
| Aromatase binding | + | 0.6193 | 61.93% |
| PPAR gamma | - | 0.5424 | 54.24% |
| Honey bee toxicity | - | 0.8202 | 82.02% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9968 | 99.68% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.25% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.89% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.79% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.11% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.99% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.29% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 93.16% | 82.69% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.62% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.93% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.98% | 90.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.32% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.32% | 91.07% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 82.83% | 94.78% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.71% | 94.45% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 82.59% | 97.28% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.99% | 96.61% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.53% | 95.93% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 80.25% | 96.37% |
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 | 44575601 |
| LOTUS | LTS0156359 |
| wikiData | Q105236656 |