Oridamycin A
| Internal ID | eac04e90-3747-452a-8e2f-1ff734f6d450 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids |
| IUPAC Name | (16R,17R,18S,21S)-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaene-17-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H25NO3/c1-22-10-9-20(25)23(2,21(26)27)19(22)8-7-13-11-18-15(12-16(13)22)14-5-3-4-6-17(14)24-18/h3-6,11-12,19-20,24-25H,7-10H2,1-2H3,(H,26,27)/t19-,20+,22-,23-/m1/s1 |
| InChI Key | XUTJPVCJXVRRLB-IRMYBRCSSA-N |
| Popularity | 9 references in papers |
| Molecular Formula | C23H25NO3 |
| Molecular Weight | 363.40 g/mol |
| Exact Mass | 363.18344366 g/mol |
| Topological Polar Surface Area (TPSA) | 73.30 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 4.39 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| CHEMBL1094592 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9950 | 99.50% |
| Caco-2 | + | 0.5381 | 53.81% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6317 | 63.17% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8941 | 89.41% |
| OATP1B3 inhibitior | + | 0.9445 | 94.45% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.9437 | 94.37% |
| P-glycoprotein inhibitior | - | 0.5556 | 55.56% |
| P-glycoprotein substrate | - | 0.6318 | 63.18% |
| CYP3A4 substrate | + | 0.6738 | 67.38% |
| CYP2C9 substrate | - | 0.8149 | 81.49% |
| CYP2D6 substrate | - | 0.8024 | 80.24% |
| CYP3A4 inhibition | - | 0.7663 | 76.63% |
| CYP2C9 inhibition | - | 0.8539 | 85.39% |
| CYP2C19 inhibition | - | 0.7673 | 76.73% |
| CYP2D6 inhibition | - | 0.9263 | 92.63% |
| CYP1A2 inhibition | - | 0.5109 | 51.09% |
| CYP2C8 inhibition | + | 0.5856 | 58.56% |
| CYP inhibitory promiscuity | - | 0.7929 | 79.29% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5673 | 56.73% |
| Eye corrosion | - | 0.9947 | 99.47% |
| Eye irritation | - | 0.9739 | 97.39% |
| Skin irritation | - | 0.7153 | 71.53% |
| Skin corrosion | - | 0.9237 | 92.37% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8273 | 82.73% |
| Micronuclear | - | 0.6600 | 66.00% |
| Hepatotoxicity | - | 0.6875 | 68.75% |
| skin sensitisation | - | 0.8703 | 87.03% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.8309 | 83.09% |
| Acute Oral Toxicity (c) | III | 0.5295 | 52.95% |
| Estrogen receptor binding | + | 0.8670 | 86.70% |
| Androgen receptor binding | + | 0.6543 | 65.43% |
| Thyroid receptor binding | + | 0.7529 | 75.29% |
| Glucocorticoid receptor binding | + | 0.7547 | 75.47% |
| Aromatase binding | + | 0.7664 | 76.64% |
| PPAR gamma | + | 0.7120 | 71.20% |
| Honey bee toxicity | - | 0.9127 | 91.27% |
| Biodegradation | - | 1.0000 | 100.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9687 | 96.87% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.87% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.75% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.30% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.51% | 94.45% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 91.90% | 94.62% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.25% | 99.23% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.25% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.73% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.08% | 89.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.70% | 93.99% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 85.36% | 94.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.95% | 100.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 84.74% | 94.08% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 84.49% | 91.79% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 84.37% | 83.82% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.68% | 98.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.86% | 97.09% |
| CHEMBL5028 | O14672 | ADAM10 | 82.85% | 97.50% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.04% | 92.94% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 80.05% | 91.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 46211628 |
| LOTUS | LTS0246677 |
| wikiData | Q77484314 |