13-(Hydroxymethyl)-17-(2-hydroxy-6-methylhept-3-en-2-yl)-10-methyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
| Internal ID | 08a2ccc8-8252-495b-b6d1-08aea9ef3f87 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives |
| IUPAC Name | 13-(hydroxymethyl)-17-(2-hydroxy-6-methylhept-3-en-2-yl)-10-methyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H42O3/c1-18(2)6-5-13-26(4,30)24-10-9-23-21-8-7-19-16-20(29)11-14-25(19,3)22(21)12-15-27(23,24)17-28/h5,11,13-14,18-19,21-24,28,30H,6-10,12,15-17H2,1-4H3 |
| InChI Key | JUZXKNNBWSNFMV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H42O3 |
| Molecular Weight | 414.60 g/mol |
| Exact Mass | 414.31339520 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 5.40 |
| Atomic LogP (AlogP) | 5.32 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 13-(Hydroxymethyl)-17-(2-hydroxy-6-methylhept-3-en-2-yl)-10-methyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/5d34aee0-8752-11ee-ad07-11112246ec2f.jpg "2D Structure of 13-(Hydroxymethyl)-17-(2-hydroxy-6-methylhept-3-en-2-yl)-10-methyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9962 | 99.62% |
| Caco-2 | - | 0.5822 | 58.22% |
| Blood Brain Barrier | + | 0.6885 | 68.85% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8354 | 83.54% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8231 | 82.31% |
| OATP1B3 inhibitior | + | 0.9300 | 93.00% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.6024 | 60.24% |
| BSEP inhibitior | + | 0.9492 | 94.92% |
| P-glycoprotein inhibitior | - | 0.5065 | 50.65% |
| P-glycoprotein substrate | - | 0.5296 | 52.96% |
| CYP3A4 substrate | + | 0.7110 | 71.10% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8930 | 89.30% |
| CYP3A4 inhibition | - | 0.7750 | 77.50% |
| CYP2C9 inhibition | - | 0.7850 | 78.50% |
| CYP2C19 inhibition | - | 0.9095 | 90.95% |
| CYP2D6 inhibition | - | 0.9560 | 95.60% |
| CYP1A2 inhibition | - | 0.8075 | 80.75% |
| CYP2C8 inhibition | - | 0.6033 | 60.33% |
| CYP inhibitory promiscuity | - | 0.7611 | 76.11% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6745 | 67.45% |
| Eye corrosion | - | 0.9920 | 99.20% |
| Eye irritation | - | 0.9735 | 97.35% |
| Skin irritation | - | 0.6335 | 63.35% |
| Skin corrosion | - | 0.9730 | 97.30% |
| Ames mutagenesis | - | 0.7602 | 76.02% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3830 | 38.30% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | - | 0.7580 | 75.80% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.8219 | 82.19% |
| Acute Oral Toxicity (c) | III | 0.7322 | 73.22% |
| Estrogen receptor binding | + | 0.9239 | 92.39% |
| Androgen receptor binding | + | 0.7725 | 77.25% |
| Thyroid receptor binding | + | 0.6662 | 66.62% |
| Glucocorticoid receptor binding | + | 0.8283 | 82.83% |
| Aromatase binding | + | 0.6970 | 69.70% |
| PPAR gamma | + | 0.5562 | 55.62% |
| Honey bee toxicity | - | 0.7969 | 79.69% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9849 | 98.49% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.76% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.02% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.78% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.72% | 100.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 91.16% | 97.79% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.69% | 91.11% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 88.52% | 95.71% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.74% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.73% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.42% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.51% | 97.09% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 84.08% | 97.05% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 83.51% | 90.93% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 83.51% | 98.03% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 82.76% | 97.29% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.69% | 95.89% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.45% | 93.04% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.58% | 89.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.81% | 97.14% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.75% | 82.69% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 80.53% | 91.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 74399283 |
| LOTUS | LTS0260308 |
| wikiData | Q105135537 |