(8S,9S,10R,13R,14S)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
| Internal ID | 80b5753f-1b60-422d-835e-56305a19c47d |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives |
| IUPAC Name | (8S,9S,10R,13R,14S)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one |
| SMILES (Canonical) | CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(=O)C4)C)C)C(C)C |
| SMILES (Isomeric) | CC[C@H](CC[C@@H](C)C1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CCC(=O)C4)C)C)C(C)C |
| InChI | InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,24-27H,7-9,11-18H2,1-6H3/t20-,21-,24+,25?,26+,27+,28+,29-/m1/s1 |
| InChI Key | KYOFIJXMVNQYFC-VCVIHXEESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H48O |
| Molecular Weight | 412.70 g/mol |
| Exact Mass | 412.370516150 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 9.00 |
| Atomic LogP (AlogP) | 8.23 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of (8S,9S,10R,13R,14S)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/a66958f0-7f92-11ee-ac66-1719eb6f4e8c.jpg "2D Structure of (8S,9S,10R,13R,14S)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5531 | 55.31% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.4808 | 48.08% |
| OATP2B1 inhibitior | - | 0.5951 | 59.51% |
| OATP1B1 inhibitior | + | 0.9279 | 92.79% |
| OATP1B3 inhibitior | + | 0.9897 | 98.97% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.8839 | 88.39% |
| P-glycoprotein inhibitior | + | 0.7244 | 72.44% |
| P-glycoprotein substrate | - | 0.5750 | 57.50% |
| CYP3A4 substrate | + | 0.7275 | 72.75% |
| CYP2C9 substrate | - | 0.8039 | 80.39% |
| CYP2D6 substrate | - | 0.7758 | 77.58% |
| CYP3A4 inhibition | - | 0.8747 | 87.47% |
| CYP2C9 inhibition | - | 0.8798 | 87.98% |
| CYP2C19 inhibition | - | 0.6775 | 67.75% |
| CYP2D6 inhibition | - | 0.9416 | 94.16% |
| CYP1A2 inhibition | - | 0.8768 | 87.68% |
| CYP2C8 inhibition | - | 0.6574 | 65.74% |
| CYP inhibitory promiscuity | + | 0.5321 | 53.21% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5229 | 52.29% |
| Eye corrosion | - | 0.9837 | 98.37% |
| Eye irritation | - | 0.9326 | 93.26% |
| Skin irritation | + | 0.5700 | 57.00% |
| Skin corrosion | - | 0.9735 | 97.35% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4691 | 46.91% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.5613 | 56.13% |
| skin sensitisation | + | 0.7843 | 78.43% |
| Respiratory toxicity | + | 0.9222 | 92.22% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.8662 | 86.62% |
| Acute Oral Toxicity (c) | III | 0.7154 | 71.54% |
| Estrogen receptor binding | + | 0.8560 | 85.60% |
| Androgen receptor binding | + | 0.7691 | 76.91% |
| Thyroid receptor binding | + | 0.6230 | 62.30% |
| Glucocorticoid receptor binding | + | 0.7730 | 77.30% |
| Aromatase binding | + | 0.5234 | 52.34% |
| PPAR gamma | + | 0.6223 | 62.23% |
| Honey bee toxicity | - | 0.7434 | 74.34% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9952 | 99.52% |
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 | 98.05% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.81% | 98.95% |
| CHEMBL240 | Q12809 | HERG | 97.37% | 89.76% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.42% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.49% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.28% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.07% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.04% | 95.56% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 90.70% | 93.99% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 90.42% | 96.38% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.20% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.68% | 97.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 88.58% | 96.43% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.09% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.48% | 82.69% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.10% | 93.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.92% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.54% | 90.17% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.44% | 96.77% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 80.16% | 93.18% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 5490292 |
| LOTUS | LTS0037436 |
| wikiData | Q105147817 |