3,17-dihydroxy-17-(1-hydroxyethyl)-4,10,13-trimethyl-2,3,4,5,6,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-one
| Internal ID | 55da8aef-a46d-4f21-ae07-fc0e80899757 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Androstane steroids > Androgens and derivatives |
| IUPAC Name | 3,17-dihydroxy-17-(1-hydroxyethyl)-4,10,13-trimethyl-2,3,4,5,6,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H34O4/c1-12-16-11-18(25)19-14(20(16,3)8-7-17(12)24)5-9-21(4)15(19)6-10-22(21,26)13(2)23/h12-13,15-17,23-24,26H,5-11H2,1-4H3 |
| InChI Key | MHAYDOHKEQXCEG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H34O4 |
| Molecular Weight | 362.50 g/mol |
| Exact Mass | 362.24570956 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 2.99 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 3,17-dihydroxy-17-(1-hydroxyethyl)-4,10,13-trimethyl-2,3,4,5,6,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-one](https://plantaedb.com/storage/docs/compounds/2023/11/befa8d60-858d-11ee-8e9d-3b3269bbc079.jpg "2D Structure of 3,17-dihydroxy-17-(1-hydroxyethyl)-4,10,13-trimethyl-2,3,4,5,6,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9932 | 99.32% |
| Caco-2 | + | 0.6436 | 64.36% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7994 | 79.94% |
| OATP2B1 inhibitior | - | 0.8649 | 86.49% |
| OATP1B1 inhibitior | + | 0.8366 | 83.66% |
| OATP1B3 inhibitior | + | 0.9580 | 95.80% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5071 | 50.71% |
| BSEP inhibitior | + | 0.6151 | 61.51% |
| P-glycoprotein inhibitior | - | 0.7806 | 78.06% |
| P-glycoprotein substrate | - | 0.7173 | 71.73% |
| CYP3A4 substrate | + | 0.6086 | 60.86% |
| CYP2C9 substrate | - | 0.8086 | 80.86% |
| CYP2D6 substrate | - | 0.8838 | 88.38% |
| CYP3A4 inhibition | - | 0.8605 | 86.05% |
| CYP2C9 inhibition | - | 0.8831 | 88.31% |
| CYP2C19 inhibition | - | 0.8500 | 85.00% |
| CYP2D6 inhibition | - | 0.9476 | 94.76% |
| CYP1A2 inhibition | - | 0.8779 | 87.79% |
| CYP2C8 inhibition | - | 0.8596 | 85.96% |
| CYP inhibitory promiscuity | - | 0.9458 | 94.58% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5840 | 58.40% |
| Eye corrosion | - | 0.9942 | 99.42% |
| Eye irritation | - | 0.9636 | 96.36% |
| Skin irritation | + | 0.7068 | 70.68% |
| Skin corrosion | - | 0.9437 | 94.37% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7159 | 71.59% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.5076 | 50.76% |
| skin sensitisation | - | 0.7453 | 74.53% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.9875 | 98.75% |
| Nephrotoxicity | - | 0.7038 | 70.38% |
| Acute Oral Toxicity (c) | IV | 0.4738 | 47.38% |
| Estrogen receptor binding | + | 0.8126 | 81.26% |
| Androgen receptor binding | + | 0.7484 | 74.84% |
| Thyroid receptor binding | + | 0.6715 | 67.15% |
| Glucocorticoid receptor binding | + | 0.8649 | 86.49% |
| Aromatase binding | + | 0.7237 | 72.37% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.7761 | 77.61% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9903 | 99.03% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.35% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.04% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.62% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.35% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.06% | 90.17% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 90.45% | 97.05% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.79% | 100.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 89.32% | 93.03% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.20% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.77% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.46% | 97.25% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.36% | 82.69% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.14% | 94.45% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 86.64% | 96.38% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.40% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.59% | 95.56% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.92% | 93.04% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.38% | 90.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.41% | 99.23% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.33% | 95.89% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.92% | 91.24% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 75238899 |
| LOTUS | LTS0026989 |
| wikiData | Q104171685 |