17-(5-ethyl-6-methylhept-3-en-2-yl)-10,13-dimethyl-2,3,4,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-ol
| Internal ID | 9a158cda-539b-4ada-88f5-aab4578701c3 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives |
| IUPAC Name | 17-(5-ethyl-6-methylhept-3-en-2-yl)-10,13-dimethyl-2,3,4,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | CCC(C=CC(C)C1CCC2C1(CC=C3C2=CC=C4C3(CCC(C4)O)C)C)C(C)C |
| SMILES (Isomeric) | CCC(C=CC(C)C1CCC2C1(CC=C3C2=CC=C4C3(CCC(C4)O)C)C)C(C)C |
| InChI | InChI=1S/C29H44O/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/h8-11,15,19-21,23,25-26,30H,7,12-14,16-18H2,1-6H3 |
| InChI Key | RBKDJWIIGGRRML-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H44O |
| Molecular Weight | 408.70 g/mol |
| Exact Mass | 408.339216023 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 7.40 |
| Atomic LogP (AlogP) | 7.64 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 17-(5-ethyl-6-methylhept-3-en-2-yl)-10,13-dimethyl-2,3,4,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/4f7b7760-818c-11ee-b3c8-991e7edb75eb.jpg "2D Structure of 17-(5-ethyl-6-methylhept-3-en-2-yl)-10,13-dimethyl-2,3,4,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6615 | 66.15% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Lysosomes | 0.4691 | 46.91% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7571 | 75.71% |
| OATP1B3 inhibitior | + | 0.9820 | 98.20% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9068 | 90.68% |
| P-glycoprotein inhibitior | + | 0.7374 | 73.74% |
| P-glycoprotein substrate | + | 0.6292 | 62.92% |
| CYP3A4 substrate | + | 0.6309 | 63.09% |
| CYP2C9 substrate | - | 0.8255 | 82.55% |
| CYP2D6 substrate | - | 0.7567 | 75.67% |
| CYP3A4 inhibition | - | 0.8309 | 83.09% |
| CYP2C9 inhibition | - | 0.9125 | 91.25% |
| CYP2C19 inhibition | - | 0.9025 | 90.25% |
| CYP2D6 inhibition | - | 0.9346 | 93.46% |
| CYP1A2 inhibition | - | 0.9291 | 92.91% |
| CYP2C8 inhibition | + | 0.4825 | 48.25% |
| CYP inhibitory promiscuity | - | 0.5244 | 52.44% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5888 | 58.88% |
| Eye corrosion | - | 0.9886 | 98.86% |
| Eye irritation | - | 0.9713 | 97.13% |
| Skin irritation | + | 0.5270 | 52.70% |
| Skin corrosion | - | 0.9561 | 95.61% |
| Ames mutagenesis | - | 0.6978 | 69.78% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6458 | 64.58% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.5101 | 51.01% |
| skin sensitisation | + | 0.6416 | 64.16% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.8115 | 81.15% |
| Acute Oral Toxicity (c) | I | 0.4287 | 42.87% |
| Estrogen receptor binding | + | 0.8224 | 82.24% |
| Androgen receptor binding | + | 0.7164 | 71.64% |
| Thyroid receptor binding | + | 0.7209 | 72.09% |
| Glucocorticoid receptor binding | + | 0.7540 | 75.40% |
| Aromatase binding | - | 0.5991 | 59.91% |
| PPAR gamma | + | 0.5385 | 53.85% |
| Honey bee toxicity | - | 0.7911 | 79.11% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9917 | 99.17% |
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% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.23% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.83% | 98.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.14% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.16% | 97.09% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 89.80% | 99.43% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.40% | 91.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.43% | 95.89% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 87.38% | 98.03% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.97% | 94.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.82% | 93.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.35% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.74% | 95.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.90% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.13% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 74051277 |
| LOTUS | LTS0209441 |
| wikiData | Q105233153 |