CID 100953174
| Internal ID | 4cfcf616-dee7-46fd-9e81-a5962e29628a |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives |
| IUPAC Name | (2S,3R,5R,9R,10R,13R,14S,16S,17R)-2,3,14,16-tetrahydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H44O8/c1-23(2,33)8-7-21(32)26(5,34)22-20(31)13-27(35)15-10-17(28)16-11-18(29)19(30)12-24(16,3)14(15)6-9-25(22,27)4/h10,14,16,18-22,29-35H,6-9,11-13H2,1-5H3/t14-,16-,18+,19-,20-,21+,22-,24+,25+,26-,27+/m0/s1 |
| InChI Key | ZOKOAVXGNRAXRR-BZYHFBBWSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C27H44O8 |
| Molecular Weight | 496.60 g/mol |
| Exact Mass | 496.30361836 g/mol |
| Topological Polar Surface Area (TPSA) | 159.00 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | 0.82 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9876 | 98.76% |
| Caco-2 | - | 0.6239 | 62.39% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7639 | 76.39% |
| OATP2B1 inhibitior | - | 0.8591 | 85.91% |
| OATP1B1 inhibitior | + | 0.9067 | 90.67% |
| OATP1B3 inhibitior | + | 0.8829 | 88.29% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.8120 | 81.20% |
| P-glycoprotein inhibitior | - | 0.6233 | 62.33% |
| P-glycoprotein substrate | + | 0.5500 | 55.00% |
| CYP3A4 substrate | + | 0.6848 | 68.48% |
| CYP2C9 substrate | - | 0.8086 | 80.86% |
| CYP2D6 substrate | - | 0.8838 | 88.38% |
| CYP3A4 inhibition | - | 0.8669 | 86.69% |
| CYP2C9 inhibition | - | 0.8366 | 83.66% |
| CYP2C19 inhibition | - | 0.7655 | 76.55% |
| CYP2D6 inhibition | - | 0.9506 | 95.06% |
| CYP1A2 inhibition | - | 0.9041 | 90.41% |
| CYP2C8 inhibition | - | 0.7058 | 70.58% |
| CYP inhibitory promiscuity | - | 0.8821 | 88.21% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6704 | 67.04% |
| Eye corrosion | - | 0.9933 | 99.33% |
| Eye irritation | - | 0.9451 | 94.51% |
| Skin irritation | + | 0.6255 | 62.55% |
| Skin corrosion | - | 0.9392 | 93.92% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6806 | 68.06% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.5846 | 58.46% |
| skin sensitisation | - | 0.7756 | 77.56% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.7971 | 79.71% |
| Acute Oral Toxicity (c) | I | 0.5472 | 54.72% |
| Estrogen receptor binding | + | 0.7948 | 79.48% |
| Androgen receptor binding | + | 0.7495 | 74.95% |
| Thyroid receptor binding | + | 0.5957 | 59.57% |
| Glucocorticoid receptor binding | + | 0.7764 | 77.64% |
| Aromatase binding | + | 0.6952 | 69.52% |
| PPAR gamma | - | 0.5354 | 53.54% |
| Honey bee toxicity | - | 0.7621 | 76.21% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9906 | 99.06% |
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 | 99.18% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.12% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.98% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.87% | 97.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 94.69% | 96.61% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.12% | 98.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 94.09% | 82.69% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 93.42% | 94.78% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.17% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.67% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.09% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.13% | 95.89% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.50% | 95.93% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.45% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.41% | 90.17% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 84.60% | 85.31% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.93% | 97.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.17% | 94.45% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.53% | 93.99% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.01% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.79% | 89.00% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 80.36% | 85.94% |
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 | 100953174 |
| LOTUS | LTS0027051 |
| wikiData | Q105380555 |