Yangpumicin F
| Internal ID | bbe0443a-4fc0-45a8-8ad5-945a1ab46a8a |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids > 6-hydroxysteroids |
| IUPAC Name | (1S,17S,24R,26R)-26-[(1R)-1,2-dihydroxyethyl]-4,11,24-trihydroxy-25-oxa-16-azahexacyclo[15.7.2.01,26.02,15.05,14.07,12]hexacosa-2,4,7(12),8,10,14,20-heptaen-18,22-diyne-6,13-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H17NO8/c28-11-18(32)26-16-8-3-1-2-4-9-17(31)25(26,35-26)13-10-15(30)20-21(22(13)27-16)24(34)19-12(23(20)33)6-5-7-14(19)29/h1-2,5-7,10,16-18,27-32H,11H2/t16-,17+,18+,25-,26+/m0/s1 |
| InChI Key | BUWSAXYRPMZMDH-WLQWCMOUSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C26H17NO8 |
| Molecular Weight | 471.40 g/mol |
| Exact Mass | 471.09541650 g/mol |
| Topological Polar Surface Area (TPSA) | 160.00 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | -0.08 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7217 | 72.17% |
| Caco-2 | - | 0.8877 | 88.77% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Nucleus | 0.4424 | 44.24% |
| OATP2B1 inhibitior | + | 0.5775 | 57.75% |
| OATP1B1 inhibitior | + | 0.8251 | 82.51% |
| OATP1B3 inhibitior | + | 0.9543 | 95.43% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.7167 | 71.67% |
| P-glycoprotein inhibitior | - | 0.5809 | 58.09% |
| P-glycoprotein substrate | + | 0.6126 | 61.26% |
| CYP3A4 substrate | + | 0.6550 | 65.50% |
| CYP2C9 substrate | + | 0.6010 | 60.10% |
| CYP2D6 substrate | - | 0.8215 | 82.15% |
| CYP3A4 inhibition | - | 0.7083 | 70.83% |
| CYP2C9 inhibition | - | 0.7922 | 79.22% |
| CYP2C19 inhibition | - | 0.7621 | 76.21% |
| CYP2D6 inhibition | - | 0.8723 | 87.23% |
| CYP1A2 inhibition | - | 0.7024 | 70.24% |
| CYP2C8 inhibition | + | 0.5271 | 52.71% |
| CYP inhibitory promiscuity | - | 0.8229 | 82.29% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6004 | 60.04% |
| Eye corrosion | - | 0.9872 | 98.72% |
| Eye irritation | - | 0.9022 | 90.22% |
| Skin irritation | - | 0.7913 | 79.13% |
| Skin corrosion | - | 0.9323 | 93.23% |
| Ames mutagenesis | + | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6137 | 61.37% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.6375 | 63.75% |
| skin sensitisation | - | 0.7837 | 78.37% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.5834 | 58.34% |
| Acute Oral Toxicity (c) | III | 0.5729 | 57.29% |
| Estrogen receptor binding | + | 0.7573 | 75.73% |
| Androgen receptor binding | + | 0.7491 | 74.91% |
| Thyroid receptor binding | + | 0.5151 | 51.51% |
| Glucocorticoid receptor binding | + | 0.6634 | 66.34% |
| Aromatase binding | + | 0.6706 | 67.06% |
| PPAR gamma | + | 0.8273 | 82.73% |
| Honey bee toxicity | - | 0.7608 | 76.08% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | - | 0.5000 | 50.00% |
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 | 98.94% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.16% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.57% | 95.56% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 94.42% | 93.40% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.56% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.97% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.83% | 94.73% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.73% | 99.15% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 90.12% | 96.38% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.68% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.87% | 95.93% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 88.42% | 92.88% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.80% | 82.69% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.76% | 99.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.54% | 90.71% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.33% | 94.75% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.69% | 93.03% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 83.45% | 96.67% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 81.21% | 85.11% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 80.78% | 96.37% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 145721219 |
| LOTUS | LTS0209144 |
| wikiData | Q104946369 |