CID 11969586
| Internal ID | 1389d860-23e5-45ee-88c7-016c248a9672 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids > 17-hydroxysteroids |
| IUPAC Name | |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C54H76N2O10/c1-26-51(15-14-45(3,4)65-51)63-43-20-34-30-12-10-28-16-36-38(22-47(28,6)32(30)18-40(58)49(34,8)52(26,43)61)55-37-17-29-11-13-31-33(48(29,7)23-39(37)56-36)19-41(59)50(9)35(31)21-44-53(50,62)27(2)54(64-44)42(60)24-46(5,25-57)66-54/h20-21,26-33,40-44,57-62H,10-19,22-25H2,1-9H3/t26?,27?,28?,29?,30?,31?,32?,33?,40-,41-,42?,43+,44+,46+,47+,48+,49-,50-,51-,52-,53-,54+/m0/s1 |
| InChI Key | AGIMKWVJNZNTTM-BUXNSZBUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C54H76N2O10 |
| Molecular Weight | 913.20 g/mol |
| Exact Mass | 912.54999663 g/mol |
| Topological Polar Surface Area (TPSA) | 184.00 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 5.44 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9750 | 97.50% |
| Caco-2 | - | 0.8579 | 85.79% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.4635 | 46.35% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8449 | 84.49% |
| OATP1B3 inhibitior | + | 0.9213 | 92.13% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.9533 | 95.33% |
| P-glycoprotein inhibitior | + | 0.7534 | 75.34% |
| P-glycoprotein substrate | + | 0.5833 | 58.33% |
| CYP3A4 substrate | + | 0.7245 | 72.45% |
| CYP2C9 substrate | - | 0.8114 | 81.14% |
| CYP2D6 substrate | - | 0.8001 | 80.01% |
| CYP3A4 inhibition | - | 0.8266 | 82.66% |
| CYP2C9 inhibition | - | 0.8571 | 85.71% |
| CYP2C19 inhibition | - | 0.8615 | 86.15% |
| CYP2D6 inhibition | - | 0.8945 | 89.45% |
| CYP1A2 inhibition | - | 0.6233 | 62.33% |
| CYP2C8 inhibition | + | 0.7425 | 74.25% |
| CYP inhibitory promiscuity | - | 0.6767 | 67.67% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5230 | 52.30% |
| Eye corrosion | - | 0.9868 | 98.68% |
| Eye irritation | - | 0.9019 | 90.19% |
| Skin irritation | - | 0.6908 | 69.08% |
| Skin corrosion | - | 0.9296 | 92.96% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7321 | 73.21% |
| Micronuclear | - | 0.6100 | 61.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8431 | 84.31% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.5876 | 58.76% |
| Acute Oral Toxicity (c) | III | 0.6740 | 67.40% |
| Estrogen receptor binding | + | 0.7819 | 78.19% |
| Androgen receptor binding | + | 0.7759 | 77.59% |
| Thyroid receptor binding | + | 0.5965 | 59.65% |
| Glucocorticoid receptor binding | + | 0.7409 | 74.09% |
| Aromatase binding | + | 0.6475 | 64.75% |
| PPAR gamma | + | 0.8028 | 80.28% |
| Honey bee toxicity | - | 0.7651 | 76.51% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9030 | 90.30% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.32% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.16% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.48% | 91.11% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 89.23% | 89.05% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.60% | 100.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 88.11% | 86.92% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.52% | 86.33% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 86.67% | 95.38% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 84.67% | 97.53% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 83.84% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.53% | 92.62% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.82% | 85.14% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.96% | 97.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.73% | 95.89% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 80.72% | 98.46% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 80.63% | 98.05% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.49% | 96.95% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.35% | 95.50% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 80.12% | 96.39% |
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 | 11969586 |
| LOTUS | LTS0056978 |
| wikiData | Q105095092 |