CID 9919359
| Internal ID | cfa39e26-5795-4078-ba24-dc8f9ea00d10 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids > 17-hydroxysteroids |
| IUPAC Name | |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C54H76N2O11/c1-26-51(14-13-45(3,61)25-64-51)65-43-19-34-30-11-9-28-15-36-38(21-47(28,5)32(30)17-40(58)49(34,7)52(26,43)62)55-37-16-29-10-12-31-33(48(29,6)22-39(37)56-36)18-41(59)50(8)35(31)20-44-53(50,63)27(2)54(66-44)42(60)23-46(4,24-57)67-54/h19-20,26-33,40-44,57-63H,9-18,21-25H2,1-8H3/t26-,27+,28+,29+,30-,31-,32+,33+,40-,41-,42-,43+,44+,45+,46+,47+,48+,49-,50-,51-,52-,53-,54+/m1/s1 |
| InChI Key | PVWRLYLGSHCILI-PIOBUUSWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C54H76N2O11 |
| Molecular Weight | 929.20 g/mol |
| Exact Mass | 928.54491124 g/mol |
| Topological Polar Surface Area (TPSA) | 204.00 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 4.41 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9608 | 96.08% |
| Caco-2 | - | 0.8585 | 85.85% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.4045 | 40.45% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8517 | 85.17% |
| OATP1B3 inhibitior | + | 0.9301 | 93.01% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.9508 | 95.08% |
| P-glycoprotein inhibitior | + | 0.7518 | 75.18% |
| P-glycoprotein substrate | + | 0.6449 | 64.49% |
| CYP3A4 substrate | + | 0.7266 | 72.66% |
| CYP2C9 substrate | - | 0.8114 | 81.14% |
| CYP2D6 substrate | - | 0.8001 | 80.01% |
| CYP3A4 inhibition | - | 0.8774 | 87.74% |
| CYP2C9 inhibition | - | 0.8853 | 88.53% |
| CYP2C19 inhibition | - | 0.8696 | 86.96% |
| CYP2D6 inhibition | - | 0.9069 | 90.69% |
| CYP1A2 inhibition | - | 0.6877 | 68.77% |
| CYP2C8 inhibition | + | 0.7782 | 77.82% |
| CYP inhibitory promiscuity | - | 0.7647 | 76.47% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5121 | 51.21% |
| Eye corrosion | - | 0.9870 | 98.70% |
| Eye irritation | - | 0.9016 | 90.16% |
| Skin irritation | - | 0.6918 | 69.18% |
| Skin corrosion | - | 0.9329 | 93.29% |
| Ames mutagenesis | - | 0.6770 | 67.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7159 | 71.59% |
| Micronuclear | - | 0.5900 | 59.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8570 | 85.70% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.7506 | 75.06% |
| Acute Oral Toxicity (c) | III | 0.6353 | 63.53% |
| Estrogen receptor binding | + | 0.7893 | 78.93% |
| Androgen receptor binding | + | 0.7759 | 77.59% |
| Thyroid receptor binding | + | 0.5974 | 59.74% |
| Glucocorticoid receptor binding | + | 0.7437 | 74.37% |
| Aromatase binding | + | 0.6362 | 63.62% |
| PPAR gamma | + | 0.8004 | 80.04% |
| Honey bee toxicity | - | 0.7495 | 74.95% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.8417 | 84.17% |
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 | 98.40% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.42% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.98% | 97.09% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 90.09% | 89.05% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.05% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.27% | 86.33% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 87.72% | 95.38% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.10% | 96.95% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 85.81% | 96.39% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.62% | 95.93% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 84.20% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.83% | 95.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.37% | 92.62% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.70% | 86.92% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.91% | 85.14% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 81.67% | 98.46% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.02% | 99.23% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 80.94% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.61% | 95.89% |
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 | 9919359 |
| LOTUS | LTS0216387 |
| wikiData | Q105215654 |