17-(5-ethyl-6-methylhepta-3,6-dien-2-yl)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
| Internal ID | f7d54d21-ce5b-484f-9c9c-abca7c70bd4f |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives |
| IUPAC Name | 17-(5-ethyl-6-methylhepta-3,6-dien-2-yl)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | CCC(C=CC(C)C1CCC2C1(CCC3C2=CC=C4C3(CCC(C4)O)C)C)C(=C)C |
| SMILES (Isomeric) | CCC(C=CC(C)C1CCC2C1(CCC3C2=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/h8-11,20-21,23,25-27,30H,2,7,12-18H2,1,3-6H3 |
| InChI Key | ZQGUFZGRZKDSPC-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 | 8.10 |
| 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-methylhepta-3,6-dien-2-yl)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/73e692c0-8417-11ee-998e-8f73285b615d.jpg "2D Structure of 17-(5-ethyl-6-methylhepta-3,6-dien-2-yl)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5490 | 54.90% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Lysosomes | 0.6163 | 61.63% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | - | 0.5239 | 52.39% |
| OATP1B3 inhibitior | + | 0.9505 | 95.05% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.8813 | 88.13% |
| P-glycoprotein inhibitior | + | 0.6616 | 66.16% |
| P-glycoprotein substrate | + | 0.5935 | 59.35% |
| CYP3A4 substrate | + | 0.6555 | 65.55% |
| CYP2C9 substrate | - | 0.8255 | 82.55% |
| CYP2D6 substrate | - | 0.7567 | 75.67% |
| CYP3A4 inhibition | - | 0.7586 | 75.86% |
| CYP2C9 inhibition | - | 0.8882 | 88.82% |
| CYP2C19 inhibition | - | 0.8557 | 85.57% |
| CYP2D6 inhibition | - | 0.9320 | 93.20% |
| CYP1A2 inhibition | - | 0.9036 | 90.36% |
| CYP2C8 inhibition | - | 0.6877 | 68.77% |
| CYP inhibitory promiscuity | - | 0.6161 | 61.61% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5687 | 56.87% |
| Eye corrosion | - | 0.9880 | 98.80% |
| Eye irritation | - | 0.9752 | 97.52% |
| Skin irritation | + | 0.5204 | 52.04% |
| Skin corrosion | - | 0.9433 | 94.33% |
| Ames mutagenesis | - | 0.8054 | 80.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8256 | 82.56% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.5417 | 54.17% |
| skin sensitisation | + | 0.5547 | 55.47% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.7783 | 77.83% |
| Acute Oral Toxicity (c) | I | 0.3975 | 39.75% |
| Estrogen receptor binding | + | 0.7779 | 77.79% |
| Androgen receptor binding | + | 0.6177 | 61.77% |
| Thyroid receptor binding | + | 0.6633 | 66.33% |
| Glucocorticoid receptor binding | + | 0.7011 | 70.11% |
| Aromatase binding | - | 0.5453 | 54.53% |
| PPAR gamma | - | 0.4874 | 48.74% |
| Honey bee toxicity | - | 0.8266 | 82.66% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9945 | 99.45% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.09% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.23% | 97.25% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 95.16% | 99.43% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.91% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.41% | 94.45% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.32% | 95.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.84% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.72% | 91.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.37% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.01% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.43% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.35% | 90.17% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.31% | 82.69% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.11% | 93.56% |
| CHEMBL240 | Q12809 | HERG | 85.54% | 89.76% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 84.84% | 89.92% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.79% | 100.00% |
| CHEMBL5600 | P27448 | Serine/threonine-protein kinase c-TAK1 | 83.12% | 88.81% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 81.06% | 92.86% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 71339631 |
| LOTUS | LTS0083335 |
| wikiData | Q105381464 |