17-(5-ethyl-6-methylhept-4-en-2-yl)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
| Internal ID | 1cde5e85-f5a5-48dd-92f8-82d2acc28321 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives |
| IUPAC Name | 17-(5-ethyl-6-methylhept-4-en-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(=CCC(C)C1CCC2C1(CCC3C2=CC=C4C3(CCC(C4)O)C)C)C(C)C |
| SMILES (Isomeric) | CCC(=CCC(C)C1CCC2C1(CCC3C2=CC=C4C3(CCC(C4)O)C)C)C(C)C |
| InChI | InChI=1S/C29H46O/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/h9-11,19-20,23,25-27,30H,7-8,12-18H2,1-6H3 |
| InChI Key | ZTQJBFUXLOAEBX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H46O |
| Molecular Weight | 410.70 g/mol |
| Exact Mass | 410.354866087 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 8.20 |
| Atomic LogP (AlogP) | 7.87 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 17-(5-ethyl-6-methylhept-4-en-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/fe5d3ab0-806d-11ee-bf11-d1144ce949f5.jpg "2D Structure of 17-(5-ethyl-6-methylhept-4-en-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 | + | 0.6755 | 67.55% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Lysosomes | 0.4691 | 46.91% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | - | 0.3741 | 37.41% |
| OATP1B3 inhibitior | + | 0.9820 | 98.20% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9235 | 92.35% |
| P-glycoprotein inhibitior | + | 0.6350 | 63.50% |
| P-glycoprotein substrate | - | 0.5059 | 50.59% |
| CYP3A4 substrate | + | 0.6260 | 62.60% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7337 | 73.37% |
| 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 | - | 0.6571 | 65.71% |
| CYP inhibitory promiscuity | - | 0.5244 | 52.44% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5888 | 58.88% |
| Eye corrosion | - | 0.9886 | 98.86% |
| Eye irritation | - | 0.9682 | 96.82% |
| Skin irritation | + | 0.5270 | 52.70% |
| Skin corrosion | - | 0.9561 | 95.61% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6566 | 65.66% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.5177 | 51.77% |
| skin sensitisation | + | 0.6416 | 64.16% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.9167 | 91.67% |
| Acute Oral Toxicity (c) | I | 0.4287 | 42.87% |
| Estrogen receptor binding | + | 0.8954 | 89.54% |
| Androgen receptor binding | + | 0.5912 | 59.12% |
| Thyroid receptor binding | + | 0.7549 | 75.49% |
| Glucocorticoid receptor binding | + | 0.8180 | 81.80% |
| Aromatase binding | - | 0.5868 | 58.68% |
| PPAR gamma | + | 0.5698 | 56.98% |
| Honey bee toxicity | - | 0.8677 | 86.77% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.28% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.27% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.50% | 97.25% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 92.61% | 99.43% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.47% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.14% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.95% | 95.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.57% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.81% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.41% | 97.09% |
| CHEMBL240 | Q12809 | HERG | 87.94% | 89.76% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.54% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.05% | 95.56% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 84.90% | 89.05% |
| CHEMBL4072 | P07858 | Cathepsin B | 83.86% | 93.67% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.96% | 90.71% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.80% | 82.69% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 80.96% | 85.30% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73717495 |
| LOTUS | LTS0114468 |
| wikiData | Q105383097 |