10,13-dimethyl-17-[5-(2-methylcyclopropyl)hexan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
| Internal ID | 2beb0537-cffe-44b9-b7fa-2fe1c2fe74d0 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives |
| IUPAC Name | 10,13-dimethyl-17-[5-(2-methylcyclopropyl)hexan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol |
| SMILES (Canonical) | CC1CC1C(C)CCC(C)C2CCC3C2(CCC4C3C(C=C5C4(CCC(C5)O)C)O)C |
| SMILES (Isomeric) | CC1CC1C(C)CCC(C)C2CCC3C2(CCC4C3C(C=C5C4(CCC(C5)O)C)O)C |
| InChI | InChI=1S/C29H48O2/c1-17(22-14-19(22)3)6-7-18(2)23-8-9-24-27-25(11-13-29(23,24)5)28(4)12-10-21(30)15-20(28)16-26(27)31/h16-19,21-27,30-31H,6-15H2,1-5H3 |
| InChI Key | MZWGMLRFWCUWKY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H48O2 |
| Molecular Weight | 428.70 g/mol |
| Exact Mass | 428.365430770 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 7.70 |
| Atomic LogP (AlogP) | 6.61 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 10,13-dimethyl-17-[5-(2-methylcyclopropyl)hexan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol](https://plantaedb.com/storage/docs/compounds/2023/11/5a892420-7f52-11ee-b259-d9726dd5fa55.jpg "2D Structure of 10,13-dimethyl-17-[5-(2-methylcyclopropyl)hexan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9974 | 99.74% |
| Caco-2 | - | 0.5526 | 55.26% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.4949 | 49.49% |
| OATP2B1 inhibitior | - | 0.5777 | 57.77% |
| OATP1B1 inhibitior | + | 0.8720 | 87.20% |
| OATP1B3 inhibitior | + | 0.9781 | 97.81% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.6086 | 60.86% |
| P-glycoprotein inhibitior | - | 0.5736 | 57.36% |
| P-glycoprotein substrate | + | 0.6649 | 66.49% |
| CYP3A4 substrate | + | 0.7184 | 71.84% |
| CYP2C9 substrate | - | 0.6499 | 64.99% |
| CYP2D6 substrate | - | 0.6843 | 68.43% |
| CYP3A4 inhibition | - | 0.7596 | 75.96% |
| CYP2C9 inhibition | - | 0.8724 | 87.24% |
| CYP2C19 inhibition | - | 0.7475 | 74.75% |
| CYP2D6 inhibition | - | 0.9328 | 93.28% |
| CYP1A2 inhibition | - | 0.7947 | 79.47% |
| CYP2C8 inhibition | - | 0.7052 | 70.52% |
| CYP inhibitory promiscuity | - | 0.5441 | 54.41% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5332 | 53.32% |
| Eye corrosion | - | 0.9927 | 99.27% |
| Eye irritation | - | 0.9757 | 97.57% |
| Skin irritation | + | 0.5416 | 54.16% |
| Skin corrosion | - | 0.9529 | 95.29% |
| Ames mutagenesis | - | 0.6083 | 60.83% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4149 | 41.49% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | + | 0.5179 | 51.79% |
| skin sensitisation | - | 0.5875 | 58.75% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 0.9875 | 98.75% |
| Nephrotoxicity | - | 0.8147 | 81.47% |
| Acute Oral Toxicity (c) | III | 0.7142 | 71.42% |
| Estrogen receptor binding | + | 0.7124 | 71.24% |
| Androgen receptor binding | + | 0.7776 | 77.76% |
| Thyroid receptor binding | + | 0.5838 | 58.38% |
| Glucocorticoid receptor binding | + | 0.6578 | 65.78% |
| Aromatase binding | - | 0.5844 | 58.44% |
| PPAR gamma | - | 0.5617 | 56.17% |
| Honey bee toxicity | - | 0.7556 | 75.56% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9817 | 98.17% |
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 | 97.18% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.10% | 95.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.58% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.37% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.25% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.51% | 90.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.03% | 90.71% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.55% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.89% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.39% | 95.89% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 86.54% | 98.10% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.97% | 93.04% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.46% | 96.43% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.26% | 82.69% |
| CHEMBL238 | Q01959 | Dopamine transporter | 83.63% | 95.88% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.33% | 94.45% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.20% | 95.89% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 81.20% | 94.66% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.10% | 86.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.02% | 93.56% |
| CHEMBL233 | P35372 | Mu opioid receptor | 80.94% | 97.93% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.73% | 100.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.02% | 90.08% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 73801632 |
| LOTUS | LTS0261546 |
| wikiData | Q105176087 |