17-(7-Hydroxy-6-methyl-5-methylideneheptan-2-yl)-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15-pentol
| Internal ID | f6d6b8b4-8795-46ed-87d8-bd61f8fd1350 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Pentahydroxy bile acids, alcohols and derivatives |
| IUPAC Name | 17-(7-hydroxy-6-methyl-5-methylideneheptan-2-yl)-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15-pentol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H48O6/c1-15(17(3)14-29)6-7-16(2)18-12-20(31)25-26(18,4)11-9-22-27(5)10-8-19(30)24(33)23(27)21(32)13-28(22,25)34/h16-25,29-34H,1,6-14H2,2-5H3 |
| InChI Key | ASXJPYBLHOPGBL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H48O6 |
| Molecular Weight | 480.70 g/mol |
| Exact Mass | 480.34508925 g/mol |
| Topological Polar Surface Area (TPSA) | 121.00 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 2.63 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 17-(7-Hydroxy-6-methyl-5-methylideneheptan-2-yl)-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15-pentol](https://plantaedb.com/storage/docs/compounds/2023/11/a893f940-7f7d-11ee-83bf-736b1bc25566.jpg "2D Structure of 17-(7-Hydroxy-6-methyl-5-methylideneheptan-2-yl)-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15-pentol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9547 | 95.47% |
| Caco-2 | - | 0.7920 | 79.20% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.4763 | 47.63% |
| OATP2B1 inhibitior | - | 0.5742 | 57.42% |
| OATP1B1 inhibitior | + | 0.8790 | 87.90% |
| OATP1B3 inhibitior | + | 0.9162 | 91.62% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6717 | 67.17% |
| BSEP inhibitior | - | 0.5384 | 53.84% |
| P-glycoprotein inhibitior | - | 0.5961 | 59.61% |
| P-glycoprotein substrate | + | 0.5232 | 52.32% |
| CYP3A4 substrate | + | 0.6915 | 69.15% |
| CYP2C9 substrate | - | 0.7657 | 76.57% |
| CYP2D6 substrate | - | 0.7779 | 77.79% |
| CYP3A4 inhibition | - | 0.8867 | 88.67% |
| CYP2C9 inhibition | - | 0.8738 | 87.38% |
| CYP2C19 inhibition | - | 0.8670 | 86.70% |
| CYP2D6 inhibition | - | 0.9393 | 93.93% |
| CYP1A2 inhibition | - | 0.9042 | 90.42% |
| CYP2C8 inhibition | - | 0.6460 | 64.60% |
| CYP inhibitory promiscuity | - | 0.9198 | 91.98% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.7363 | 73.63% |
| Eye corrosion | - | 0.9921 | 99.21% |
| Eye irritation | - | 0.9355 | 93.55% |
| Skin irritation | + | 0.5265 | 52.65% |
| Skin corrosion | - | 0.9503 | 95.03% |
| Ames mutagenesis | - | 0.7306 | 73.06% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7502 | 75.02% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | - | 0.6696 | 66.96% |
| skin sensitisation | - | 0.8794 | 87.94% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.8419 | 84.19% |
| Acute Oral Toxicity (c) | III | 0.5412 | 54.12% |
| Estrogen receptor binding | + | 0.6524 | 65.24% |
| Androgen receptor binding | + | 0.6791 | 67.91% |
| Thyroid receptor binding | + | 0.6004 | 60.04% |
| Glucocorticoid receptor binding | + | 0.6739 | 67.39% |
| Aromatase binding | + | 0.6622 | 66.22% |
| PPAR gamma | + | 0.5945 | 59.45% |
| Honey bee toxicity | - | 0.7259 | 72.59% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9781 | 97.81% |
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 | 99.70% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.28% | 96.09% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 96.17% | 98.10% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.70% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.44% | 83.82% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.75% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 93.58% | 82.69% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 93.30% | 96.61% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.42% | 98.95% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 92.41% | 94.45% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 91.37% | 95.58% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 91.27% | 97.79% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.12% | 94.45% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 90.66% | 96.47% |
| CHEMBL233 | P35372 | Mu opioid receptor | 90.62% | 97.93% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.47% | 95.89% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 90.13% | 98.05% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.05% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.36% | 95.93% |
| CHEMBL344 | Q99705 | Melanin-concentrating hormone receptor 1 | 87.04% | 92.50% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 86.92% | 87.16% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 85.65% | 92.86% |
| CHEMBL4482 | O96013 | Serine/threonine-protein kinase PAK 4 | 85.63% | 95.42% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.54% | 96.77% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 85.33% | 89.05% |
| CHEMBL5600 | P27448 | Serine/threonine-protein kinase c-TAK1 | 85.00% | 88.81% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 84.55% | 96.03% |
| CHEMBL236 | P41143 | Delta opioid receptor | 84.39% | 99.35% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.22% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.74% | 100.00% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 83.64% | 95.36% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 83.16% | 91.03% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.69% | 93.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.33% | 90.17% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 82.13% | 97.31% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.02% | 97.14% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 81.92% | 98.33% |
| CHEMBL3837 | P07711 | Cathepsin L | 81.63% | 96.61% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.15% | 91.24% |
| CHEMBL5331 | Q12866 | Proto-oncogene tyrosine-protein kinase MER | 80.85% | 91.67% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.85% | 96.90% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.41% | 93.56% |
| CHEMBL268 | P43235 | Cathepsin K | 80.33% | 96.85% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 80.24% | 96.00% |
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 | 73076966 |
| LOTUS | LTS0112254 |
| wikiData | Q104918154 |