13-(Hydroxymethyl)-17-(2-hydroxy-6-methylhept-3-en-2-yl)-10-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
| Internal ID | 9e54d169-0d22-4694-b633-9271964784f3 |
| 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-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one |
| SMILES (Canonical) | CC(C)CC=CC(C)(C1CCC2C1(CCC3C2CCC4=CC(=O)C=CC34C)CO)O |
| SMILES (Isomeric) | CC(C)CC=CC(C)(C1CCC2C1(CCC3C2CCC4=CC(=O)C=CC34C)CO)O |
| InChI | InChI=1S/C27H40O3/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/h5,11,13-14,16,18,21-24,28,30H,6-10,12,15,17H2,1-4H3 |
| InChI Key | YTLQRBJEPAFTKT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H40O3 |
| Molecular Weight | 412.60 g/mol |
| Exact Mass | 412.29774513 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 5.24 |
| 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-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/a48a8a20-85fc-11ee-9818-3520aa7a1920.jpg "2D Structure of 13-(Hydroxymethyl)-17-(2-hydroxy-6-methylhept-3-en-2-yl)-10-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9971 | 99.71% |
| Caco-2 | - | 0.5521 | 55.21% |
| Blood Brain Barrier | + | 0.6135 | 61.35% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8287 | 82.87% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8428 | 84.28% |
| OATP1B3 inhibitior | + | 0.9115 | 91.15% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.7024 | 70.24% |
| BSEP inhibitior | + | 0.9636 | 96.36% |
| P-glycoprotein inhibitior | - | 0.4302 | 43.02% |
| P-glycoprotein substrate | - | 0.6448 | 64.48% |
| CYP3A4 substrate | + | 0.7306 | 73.06% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9061 | 90.61% |
| CYP3A4 inhibition | - | 0.8206 | 82.06% |
| CYP2C9 inhibition | - | 0.6878 | 68.78% |
| CYP2C19 inhibition | - | 0.8499 | 84.99% |
| CYP2D6 inhibition | - | 0.9024 | 90.24% |
| CYP1A2 inhibition | - | 0.8226 | 82.26% |
| CYP2C8 inhibition | + | 0.5771 | 57.71% |
| CYP inhibitory promiscuity | - | 0.5280 | 52.80% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6226 | 62.26% |
| Eye corrosion | - | 0.9919 | 99.19% |
| Eye irritation | - | 0.9746 | 97.46% |
| Skin irritation | - | 0.6013 | 60.13% |
| Skin corrosion | - | 0.9688 | 96.88% |
| Ames mutagenesis | - | 0.7413 | 74.13% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6912 | 69.12% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.6270 | 62.70% |
| skin sensitisation | - | 0.6986 | 69.86% |
| Respiratory toxicity | + | 0.8667 | 86.67% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.8833 | 88.33% |
| Acute Oral Toxicity (c) | III | 0.6942 | 69.42% |
| Estrogen receptor binding | + | 0.9045 | 90.45% |
| Androgen receptor binding | + | 0.8456 | 84.56% |
| Thyroid receptor binding | + | 0.7076 | 70.76% |
| Glucocorticoid receptor binding | + | 0.8161 | 81.61% |
| Aromatase binding | + | 0.7080 | 70.80% |
| PPAR gamma | + | 0.5556 | 55.56% |
| Honey bee toxicity | - | 0.8071 | 80.71% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9956 | 99.56% |
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 | 97.77% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.76% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.10% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.96% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 95.63% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.22% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.26% | 91.11% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 90.76% | 96.61% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.56% | 94.75% |
| CHEMBL1871 | P10275 | Androgen Receptor | 88.07% | 96.43% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.91% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.82% | 97.09% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 85.59% | 90.93% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 84.75% | 91.03% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.41% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.37% | 94.45% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.09% | 100.00% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.04% | 95.71% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.99% | 100.00% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 81.53% | 97.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.50% | 92.62% |
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 | 74052137 |
| LOTUS | LTS0107426 |
| wikiData | Q105361680 |