10-(hydroxymethyl)-13-methyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
| Internal ID | cf60a678-a795-422b-a068-2ab25a41b099 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives |
| IUPAC Name | 10-(hydroxymethyl)-13-methyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H46O3/c1-17(2)6-5-7-18(3)21-8-9-22-25-23(11-12-26(21,22)4)27(16-28)13-10-20(29)14-19(27)15-24(25)30/h15,17-18,20-25,28-30H,5-14,16H2,1-4H3 |
| InChI Key | HFNOEDZKKALPKD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H46O3 |
| Molecular Weight | 418.70 g/mol |
| Exact Mass | 418.34469533 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 6.20 |
| Atomic LogP (AlogP) | 5.33 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 10-(hydroxymethyl)-13-methyl-17-(6-methylheptan-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/2023/11/80d38c10-8549-11ee-838e-6ba980c6aa2b.jpg "2D Structure of 10-(hydroxymethyl)-13-methyl-17-(6-methylheptan-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 | + | 0.9967 | 99.67% |
| Caco-2 | - | 0.6015 | 60.15% |
| Blood Brain Barrier | + | 0.6135 | 61.35% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6784 | 67.84% |
| OATP2B1 inhibitior | - | 0.7251 | 72.51% |
| OATP1B1 inhibitior | + | 0.8872 | 88.72% |
| OATP1B3 inhibitior | + | 0.9741 | 97.41% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5237 | 52.37% |
| BSEP inhibitior | + | 0.7763 | 77.63% |
| P-glycoprotein inhibitior | - | 0.6557 | 65.57% |
| P-glycoprotein substrate | + | 0.7041 | 70.41% |
| CYP3A4 substrate | + | 0.7150 | 71.50% |
| CYP2C9 substrate | - | 0.6284 | 62.84% |
| CYP2D6 substrate | - | 0.7222 | 72.22% |
| CYP3A4 inhibition | - | 0.8161 | 81.61% |
| CYP2C9 inhibition | - | 0.8988 | 89.88% |
| CYP2C19 inhibition | - | 0.9322 | 93.22% |
| CYP2D6 inhibition | - | 0.9299 | 92.99% |
| CYP1A2 inhibition | - | 0.9354 | 93.54% |
| CYP2C8 inhibition | - | 0.5945 | 59.45% |
| CYP inhibitory promiscuity | - | 0.6564 | 65.64% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6474 | 64.74% |
| Eye corrosion | - | 0.9926 | 99.26% |
| Eye irritation | - | 0.9735 | 97.35% |
| Skin irritation | - | 0.5688 | 56.88% |
| Skin corrosion | - | 0.9649 | 96.49% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3777 | 37.77% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.5525 | 55.25% |
| skin sensitisation | - | 0.7381 | 73.81% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.7503 | 75.03% |
| Acute Oral Toxicity (c) | III | 0.7375 | 73.75% |
| Estrogen receptor binding | + | 0.8071 | 80.71% |
| Androgen receptor binding | + | 0.7446 | 74.46% |
| Thyroid receptor binding | + | 0.6702 | 67.02% |
| Glucocorticoid receptor binding | + | 0.7665 | 76.65% |
| Aromatase binding | + | 0.5701 | 57.01% |
| PPAR gamma | + | 0.5186 | 51.86% |
| Honey bee toxicity | - | 0.8346 | 83.46% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6055 | 60.55% |
| Fish aquatic toxicity | + | 0.9794 | 97.94% |
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 | 97.35% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.55% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.55% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.04% | 90.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.95% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.66% | 90.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.23% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.01% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.60% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.50% | 95.89% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 87.19% | 98.10% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.31% | 97.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.58% | 97.79% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.29% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.23% | 82.69% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.70% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.66% | 93.04% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.12% | 93.56% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 82.03% | 98.05% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 74000069 |
| LOTUS | LTS0065814 |
| wikiData | Q105027411 |