17-(5-ethyl-6-methylheptan-2-yl)-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
| Internal ID | ca77e404-de77-4cf7-862e-f309c76443c1 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives |
| IUPAC Name | 17-(5-ethyl-6-methylheptan-2-yl)-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene |
| SMILES (Canonical) | CCC(CCC(C)C1CCC2C1(CCC3=C2CCC4C3(CCC(C4)OC)C)C)C(C)C |
| SMILES (Isomeric) | CCC(CCC(C)C1CCC2C1(CCC3=C2CCC4C3(CCC(C4)OC)C)C)C(C)C |
| InChI | InChI=1S/C30H52O/c1-8-22(20(2)3)10-9-21(4)26-13-14-27-25-12-11-23-19-24(31-7)15-17-29(23,5)28(25)16-18-30(26,27)6/h20-24,26-27H,8-19H2,1-7H3 |
| InChI Key | KRGOSJZEIIWSOZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H52O |
| Molecular Weight | 428.70 g/mol |
| Exact Mass | 428.401816278 g/mol |
| Topological Polar Surface Area (TPSA) | 9.20 Ų |
| XlogP | 9.30 |
| Atomic LogP (AlogP) | 8.82 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of 17-(5-ethyl-6-methylheptan-2-yl)-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene](https://plantaedb.com/storage/docs/compounds/2023/11/dfa3f6d0-8482-11ee-94b6-ed590f77e629.jpg "2D Structure of 17-(5-ethyl-6-methylheptan-2-yl)-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6563 | 65.63% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.4566 | 45.66% |
| OATP2B1 inhibitior | - | 0.7259 | 72.59% |
| OATP1B1 inhibitior | + | 0.8514 | 85.14% |
| OATP1B3 inhibitior | + | 0.9745 | 97.45% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.7456 | 74.56% |
| P-glycoprotein inhibitior | - | 0.4472 | 44.72% |
| P-glycoprotein substrate | + | 0.5094 | 50.94% |
| CYP3A4 substrate | + | 0.6480 | 64.80% |
| CYP2C9 substrate | - | 0.7657 | 76.57% |
| CYP2D6 substrate | - | 0.7129 | 71.29% |
| CYP3A4 inhibition | - | 0.8239 | 82.39% |
| CYP2C9 inhibition | - | 0.8246 | 82.46% |
| CYP2C19 inhibition | - | 0.5748 | 57.48% |
| CYP2D6 inhibition | - | 0.9187 | 91.87% |
| CYP1A2 inhibition | - | 0.8752 | 87.52% |
| CYP2C8 inhibition | - | 0.6456 | 64.56% |
| CYP inhibitory promiscuity | + | 0.6119 | 61.19% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9420 | 94.20% |
| Carcinogenicity (trinary) | Non-required | 0.5505 | 55.05% |
| Eye corrosion | - | 0.9831 | 98.31% |
| Eye irritation | - | 0.8314 | 83.14% |
| Skin irritation | - | 0.5910 | 59.10% |
| Skin corrosion | - | 0.9753 | 97.53% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4352 | 43.52% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.5298 | 52.98% |
| skin sensitisation | + | 0.5625 | 56.25% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.7464 | 74.64% |
| Acute Oral Toxicity (c) | III | 0.7205 | 72.05% |
| Estrogen receptor binding | + | 0.7546 | 75.46% |
| Androgen receptor binding | + | 0.7629 | 76.29% |
| Thyroid receptor binding | + | 0.6321 | 63.21% |
| Glucocorticoid receptor binding | + | 0.7782 | 77.82% |
| Aromatase binding | + | 0.5200 | 52.00% |
| PPAR gamma | - | 0.4894 | 48.94% |
| Honey bee toxicity | - | 0.7136 | 71.36% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9915 | 99.15% |
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 | 97.87% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.26% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.33% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.17% | 97.09% |
| CHEMBL240 | Q12809 | HERG | 92.74% | 89.76% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.58% | 98.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 88.75% | 97.79% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.65% | 91.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.57% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.95% | 82.69% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 87.46% | 96.38% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 87.45% | 94.23% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.24% | 96.43% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.43% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.26% | 92.62% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.05% | 95.89% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 83.01% | 93.31% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 80.33% | 94.97% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 80.20% | 94.08% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 74052189 |
| LOTUS | LTS0002966 |
| wikiData | Q105144982 |