17-(5-Hydroxy-6-methylhept-6-en-2-yl)-4,5,9,13,14-pentamethyl-1,2,4,6,7,8,10,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
| Internal ID | 9bf1fe16-cebf-4820-bfc7-4461fbe7cba9 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids |
| IUPAC Name | 17-(5-hydroxy-6-methylhept-6-en-2-yl)-4,5,9,13,14-pentamethyl-1,2,4,6,7,8,10,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H50O2/c1-19(2)23(31)10-9-20(3)22-13-16-30(8)26-14-15-27(5)21(4)24(32)11-12-25(27)28(26,6)17-18-29(22,30)7/h20-23,25-26,31H,1,9-18H2,2-8H3 |
| InChI Key | MXYLDIMUQWJSEO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H50O2 |
| Molecular Weight | 442.70 g/mol |
| Exact Mass | 442.381080833 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 8.70 |
| Atomic LogP (AlogP) | 7.59 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 17-(5-Hydroxy-6-methylhept-6-en-2-yl)-4,5,9,13,14-pentamethyl-1,2,4,6,7,8,10,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/82c4fda0-8029-11ee-8d38-f12c96a09c83.jpg "2D Structure of 17-(5-Hydroxy-6-methylhept-6-en-2-yl)-4,5,9,13,14-pentamethyl-1,2,4,6,7,8,10,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.5495 | 54.95% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5747 | 57.47% |
| OATP2B1 inhibitior | - | 0.5785 | 57.85% |
| OATP1B1 inhibitior | + | 0.8943 | 89.43% |
| OATP1B3 inhibitior | + | 0.8808 | 88.08% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.6213 | 62.13% |
| P-glycoprotein inhibitior | - | 0.6006 | 60.06% |
| P-glycoprotein substrate | - | 0.5949 | 59.49% |
| CYP3A4 substrate | + | 0.6922 | 69.22% |
| CYP2C9 substrate | - | 0.8495 | 84.95% |
| CYP2D6 substrate | - | 0.7671 | 76.71% |
| CYP3A4 inhibition | - | 0.6861 | 68.61% |
| CYP2C9 inhibition | - | 0.9234 | 92.34% |
| CYP2C19 inhibition | - | 0.8931 | 89.31% |
| CYP2D6 inhibition | - | 0.9616 | 96.16% |
| CYP1A2 inhibition | - | 0.9200 | 92.00% |
| CYP2C8 inhibition | - | 0.8148 | 81.48% |
| CYP inhibitory promiscuity | - | 0.8552 | 85.52% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5537 | 55.37% |
| Eye corrosion | - | 0.9931 | 99.31% |
| Eye irritation | - | 0.9248 | 92.48% |
| Skin irritation | + | 0.5947 | 59.47% |
| Skin corrosion | - | 0.9636 | 96.36% |
| Ames mutagenesis | - | 0.6970 | 69.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6990 | 69.90% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | - | 0.6594 | 65.94% |
| skin sensitisation | + | 0.5636 | 56.36% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.6102 | 61.02% |
| Acute Oral Toxicity (c) | I | 0.3940 | 39.40% |
| Estrogen receptor binding | + | 0.7852 | 78.52% |
| Androgen receptor binding | + | 0.7217 | 72.17% |
| Thyroid receptor binding | + | 0.7032 | 70.32% |
| Glucocorticoid receptor binding | + | 0.8023 | 80.23% |
| Aromatase binding | + | 0.7445 | 74.45% |
| PPAR gamma | + | 0.5719 | 57.19% |
| Honey bee toxicity | - | 0.7595 | 75.95% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9913 | 99.13% |
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 | 97.60% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.23% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.55% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.25% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.31% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.27% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.79% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.71% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.79% | 95.89% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.45% | 90.08% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.33% | 94.75% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.18% | 93.04% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.07% | 95.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.95% | 96.47% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.76% | 90.71% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.40% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.18% | 100.00% |
| PubChem | 74343713 |
| LOTUS | LTS0244797 |
| wikiData | Q105327087 |