10,13-dimethyl-17-[4-(2-methylcyclopropyl)but-3-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
| Internal ID | f3c66c19-9cac-4dd9-a3e3-fe12cf393f35 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives |
| IUPAC Name | 10,13-dimethyl-17-[4-(2-methylcyclopropyl)but-3-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | CC1CC1C=CC(C)C2CCC3C2(CCC4C3CCC5C4(CCC(C5)O)C)C |
| SMILES (Isomeric) | CC1CC1C=CC(C)C2CCC3C2(CCC4C3CCC5C4(CCC(C5)O)C)C |
| InChI | InChI=1S/C27H44O/c1-17(5-6-19-15-18(19)2)23-9-10-24-22-8-7-20-16-21(28)11-13-26(20,3)25(22)12-14-27(23,24)4/h5-6,17-25,28H,7-16H2,1-4H3 |
| InChI Key | NYSJXWPYXAOWLE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H44O |
| Molecular Weight | 384.60 g/mol |
| Exact Mass | 384.339216023 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 8.10 |
| Atomic LogP (AlogP) | 6.85 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 10,13-dimethyl-17-[4-(2-methylcyclopropyl)but-3-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/e4948320-83c4-11ee-824d-d5d079daa760.jpg "2D Structure of 10,13-dimethyl-17-[4-(2-methylcyclopropyl)but-3-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9972 | 99.72% |
| Caco-2 | + | 0.5483 | 54.83% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Lysosomes | 0.5533 | 55.33% |
| OATP2B1 inhibitior | - | 0.7259 | 72.59% |
| OATP1B1 inhibitior | - | 0.3208 | 32.08% |
| OATP1B3 inhibitior | + | 0.9322 | 93.22% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.5662 | 56.62% |
| P-glycoprotein inhibitior | - | 0.5847 | 58.47% |
| P-glycoprotein substrate | - | 0.5470 | 54.70% |
| CYP3A4 substrate | + | 0.7259 | 72.59% |
| CYP2C9 substrate | - | 0.6197 | 61.97% |
| CYP2D6 substrate | - | 0.7147 | 71.47% |
| CYP3A4 inhibition | - | 0.8390 | 83.90% |
| CYP2C9 inhibition | - | 0.6272 | 62.72% |
| CYP2C19 inhibition | - | 0.6403 | 64.03% |
| CYP2D6 inhibition | - | 0.9596 | 95.96% |
| CYP1A2 inhibition | + | 0.5495 | 54.95% |
| CYP2C8 inhibition | - | 0.7368 | 73.68% |
| CYP inhibitory promiscuity | - | 0.8460 | 84.60% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.5345 | 53.45% |
| Eye corrosion | - | 0.9820 | 98.20% |
| Eye irritation | - | 0.9539 | 95.39% |
| Skin irritation | + | 0.7123 | 71.23% |
| Skin corrosion | - | 0.9139 | 91.39% |
| Ames mutagenesis | - | 0.6854 | 68.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3682 | 36.82% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | - | 0.6437 | 64.37% |
| skin sensitisation | + | 0.5192 | 51.92% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.8777 | 87.77% |
| Acute Oral Toxicity (c) | III | 0.7406 | 74.06% |
| Estrogen receptor binding | + | 0.8287 | 82.87% |
| Androgen receptor binding | + | 0.8082 | 80.82% |
| Thyroid receptor binding | + | 0.6629 | 66.29% |
| Glucocorticoid receptor binding | + | 0.7753 | 77.53% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | - | 0.5554 | 55.54% |
| Honey bee toxicity | - | 0.6026 | 60.26% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9741 | 97.41% |
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 |
|---|---|---|---|---|
| CHEMBL237 | P41145 | Kappa opioid receptor | 94.14% | 98.10% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.04% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.27% | 97.25% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 92.07% | 95.58% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.93% | 90.17% |
| CHEMBL236 | P41143 | Delta opioid receptor | 90.38% | 99.35% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.90% | 82.69% |
| CHEMBL238 | Q01959 | Dopamine transporter | 89.07% | 95.88% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.01% | 100.00% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 88.54% | 85.31% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 88.25% | 92.86% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.27% | 97.09% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 86.80% | 95.69% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 85.54% | 96.38% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.48% | 96.43% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 85.11% | 95.71% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 84.27% | 91.03% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 84.26% | 98.75% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.10% | 95.89% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.73% | 91.11% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.52% | 96.47% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.67% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.42% | 93.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.41% | 95.93% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 82.13% | 89.05% |
| CHEMBL2431 | P31751 | Serine/threonine-protein kinase AKT2 | 81.98% | 98.33% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 81.95% | 96.03% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.25% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 74051933 |
| LOTUS | LTS0143146 |
| wikiData | Q105187660 |