(8S,9S,10R,13R,14S,17R)-17-[(E,2R)-5-hydroxy-5-methylhex-3-en-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
| Internal ID | 4588e531-ee2e-477d-a4d3-ef9fd46d714c |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids |
| IUPAC Name | (8S,9S,10R,13R,14S,17R)-17-[(E,2R)-5-hydroxy-5-methylhex-3-en-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one |
| SMILES (Canonical) | CC(C=CC(C)(C)O)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C |
| SMILES (Isomeric) | C[C@H](/C=C/C(C)(C)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C |
| InChI | InChI=1S/C26H40O2/c1-17(10-13-24(2,3)28)21-8-9-22-20-7-6-18-16-19(27)11-14-25(18,4)23(20)12-15-26(21,22)5/h10,13,16-17,20-23,28H,6-9,11-12,14-15H2,1-5H3/b13-10+/t17-,20+,21-,22+,23+,25+,26-/m1/s1 |
| InChI Key | VHTIYEWWQLTGKK-XJMZOHPOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H40O2 |
| Molecular Weight | 384.60 g/mol |
| Exact Mass | 384.302830514 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 5.80 |
| Atomic LogP (AlogP) | 6.10 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (8S,9S,10R,13R,14S,17R)-17-[(E,2R)-5-hydroxy-5-methylhex-3-en-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/bae1f020-817f-11ee-811c-9feec60a1ec7.jpg "2D Structure of (8S,9S,10R,13R,14S,17R)-17-[(E,2R)-5-hydroxy-5-methylhex-3-en-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6611 | 66.11% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6682 | 66.82% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9014 | 90.14% |
| OATP1B3 inhibitior | + | 0.9692 | 96.92% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | + | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.9052 | 90.52% |
| P-glycoprotein inhibitior | + | 0.6489 | 64.89% |
| P-glycoprotein substrate | - | 0.8058 | 80.58% |
| CYP3A4 substrate | + | 0.7519 | 75.19% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9031 | 90.31% |
| CYP3A4 inhibition | - | 0.8378 | 83.78% |
| CYP2C9 inhibition | - | 0.9303 | 93.03% |
| CYP2C19 inhibition | - | 0.7967 | 79.67% |
| CYP2D6 inhibition | - | 0.9537 | 95.37% |
| CYP1A2 inhibition | - | 0.8520 | 85.20% |
| CYP2C8 inhibition | - | 0.8546 | 85.46% |
| CYP inhibitory promiscuity | - | 0.8492 | 84.92% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.4992 | 49.92% |
| Eye corrosion | - | 0.9934 | 99.34% |
| Eye irritation | - | 0.9787 | 97.87% |
| Skin irritation | + | 0.6745 | 67.45% |
| Skin corrosion | - | 0.9762 | 97.62% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4095 | 40.95% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.7092 | 70.92% |
| skin sensitisation | + | 0.6543 | 65.43% |
| Respiratory toxicity | + | 0.9556 | 95.56% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.8978 | 89.78% |
| Acute Oral Toxicity (c) | III | 0.7485 | 74.85% |
| Estrogen receptor binding | + | 0.9426 | 94.26% |
| Androgen receptor binding | + | 0.8748 | 87.48% |
| Thyroid receptor binding | + | 0.8289 | 82.89% |
| Glucocorticoid receptor binding | + | 0.9173 | 91.73% |
| Aromatase binding | + | 0.6857 | 68.57% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.7258 | 72.58% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9900 | 99.00% |
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 | 99.01% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 95.89% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.63% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.15% | 96.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 94.28% | 96.43% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.41% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.51% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.09% | 94.45% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 88.80% | 94.78% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.02% | 95.89% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 86.52% | 97.05% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 85.84% | 96.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.75% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.93% | 97.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.80% | 97.14% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.50% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.46% | 95.93% |
| CHEMBL1940 | Q13936 | Voltage-gated L-type calcium channel alpha-1C subunit | 81.33% | 86.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.25% | 95.89% |
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 | 11303662 |
| LOTUS | LTS0269326 |
| wikiData | Q105286611 |