10,13-Dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6,7-tetrol
| Internal ID | ca82142d-172d-490a-a119-00ee7754127a |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives |
| IUPAC Name | 10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6,7-tetrol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H48O4/c1-16(2)7-6-8-17(3)19-9-10-20-22-21(12-13-25(19,20)4)26(5)14-11-18(28)15-27(26,31)24(30)23(22)29/h16-24,28-31H,6-15H2,1-5H3 |
| InChI Key | XOUZTYUNBKJPDT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H48O4 |
| Molecular Weight | 436.70 g/mol |
| Exact Mass | 436.35526001 g/mol |
| Topological Polar Surface Area (TPSA) | 80.90 Ų |
| XlogP | 6.00 |
| Atomic LogP (AlogP) | 4.53 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 10,13-Dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6,7-tetrol](https://plantaedb.com/storage/docs/compounds/2023/11/f72ad830-8695-11ee-af7b-69e268e13f06.jpg "2D Structure of 10,13-Dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6,7-tetrol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9572 | 95.72% |
| Caco-2 | - | 0.6921 | 69.21% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.5498 | 54.98% |
| OATP2B1 inhibitior | - | 0.5837 | 58.37% |
| OATP1B1 inhibitior | + | 0.9275 | 92.75% |
| OATP1B3 inhibitior | + | 0.9456 | 94.56% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.5808 | 58.08% |
| P-glycoprotein inhibitior | - | 0.6769 | 67.69% |
| P-glycoprotein substrate | + | 0.6232 | 62.32% |
| CYP3A4 substrate | + | 0.7099 | 70.99% |
| CYP2C9 substrate | + | 0.5955 | 59.55% |
| CYP2D6 substrate | - | 0.7294 | 72.94% |
| CYP3A4 inhibition | - | 0.8761 | 87.61% |
| CYP2C9 inhibition | - | 0.8613 | 86.13% |
| CYP2C19 inhibition | - | 0.7934 | 79.34% |
| CYP2D6 inhibition | - | 0.9643 | 96.43% |
| CYP1A2 inhibition | - | 0.8083 | 80.83% |
| CYP2C8 inhibition | - | 0.8082 | 80.82% |
| CYP inhibitory promiscuity | - | 0.9417 | 94.17% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.7213 | 72.13% |
| Eye corrosion | - | 0.9911 | 99.11% |
| Eye irritation | - | 0.9308 | 93.08% |
| Skin irritation | + | 0.5582 | 55.82% |
| Skin corrosion | - | 0.9202 | 92.02% |
| Ames mutagenesis | + | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4397 | 43.97% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | - | 0.6735 | 67.35% |
| skin sensitisation | - | 0.7640 | 76.40% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.8574 | 85.74% |
| Acute Oral Toxicity (c) | III | 0.3855 | 38.55% |
| Estrogen receptor binding | + | 0.7066 | 70.66% |
| Androgen receptor binding | + | 0.7663 | 76.63% |
| Thyroid receptor binding | + | 0.6163 | 61.63% |
| Glucocorticoid receptor binding | + | 0.7368 | 73.68% |
| Aromatase binding | + | 0.6225 | 62.25% |
| PPAR gamma | - | 0.5156 | 51.56% |
| Honey bee toxicity | - | 0.8592 | 85.92% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9564 | 95.64% |
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 |
|---|---|---|---|---|
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.81% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.70% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.45% | 97.25% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 93.79% | 85.31% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.98% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.59% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.18% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.07% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.57% | 82.69% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.44% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.25% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.19% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.37% | 90.71% |
| CHEMBL1871 | P10275 | Androgen Receptor | 86.73% | 96.43% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.55% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.13% | 95.89% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 84.49% | 92.86% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 84.13% | 95.58% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 84.10% | 92.98% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.97% | 93.56% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 82.94% | 95.00% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 81.02% | 98.05% |
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 | 71438535 |
| LOTUS | LTS0170714 |
| wikiData | Q105337948 |