18-Dihydro-angolamycin
| Internal ID | 45b0bd02-c853-4c41-85af-d6a16245be32 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides |
| IUPAC Name | 9-[5-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-ethyl-7-hydroxy-2-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-10-(2-hydroxyethyl)-8,12,16-trimethyl-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-5,13-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C46H79NO17/c1-13-33-29(22-57-44-41(56-12)40(55-11)37(52)25(4)60-44)43-46(8,64-43)16-14-31(49)23(2)18-28(15-17-48)38(24(3)32(50)20-34(51)61-33)62-35-19-30(47(9)10)39(26(5)58-35)63-36-21-45(7,54)42(53)27(6)59-36/h14,16,23-30,32-33,35-44,48,50,52-54H,13,15,17-22H2,1-12H3 |
| InChI Key | BQWYHBDBNMUMDA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C46H79NO17 |
| Molecular Weight | 918.10 g/mol |
| Exact Mass | 917.53480005 g/mol |
| Topological Polar Surface Area (TPSA) | 234.00 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 1.87 |
| H-Bond Acceptor | 18 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5064 | 50.64% |
| Caco-2 | - | 0.8722 | 87.22% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.8857 | 88.57% |
| Subcellular localzation | Mitochondria | 0.4859 | 48.59% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8432 | 84.32% |
| OATP1B3 inhibitior | + | 0.8084 | 80.84% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9372 | 93.72% |
| P-glycoprotein inhibitior | + | 0.7552 | 75.52% |
| P-glycoprotein substrate | + | 0.8215 | 82.15% |
| CYP3A4 substrate | + | 0.7265 | 72.65% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8787 | 87.87% |
| CYP3A4 inhibition | - | 0.5166 | 51.66% |
| CYP2C9 inhibition | - | 0.8671 | 86.71% |
| CYP2C19 inhibition | - | 0.8769 | 87.69% |
| CYP2D6 inhibition | - | 0.9142 | 91.42% |
| CYP1A2 inhibition | - | 0.9121 | 91.21% |
| CYP2C8 inhibition | + | 0.6551 | 65.51% |
| CYP inhibitory promiscuity | - | 0.9841 | 98.41% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.4835 | 48.35% |
| Eye corrosion | - | 0.9851 | 98.51% |
| Eye irritation | - | 0.9089 | 90.89% |
| Skin irritation | - | 0.7566 | 75.66% |
| Skin corrosion | - | 0.9283 | 92.83% |
| Ames mutagenesis | - | 0.6937 | 69.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6532 | 65.32% |
| Micronuclear | + | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.6968 | 69.68% |
| skin sensitisation | - | 0.8589 | 85.89% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.9537 | 95.37% |
| Acute Oral Toxicity (c) | III | 0.5403 | 54.03% |
| Estrogen receptor binding | + | 0.6974 | 69.74% |
| Androgen receptor binding | + | 0.6737 | 67.37% |
| Thyroid receptor binding | + | 0.5366 | 53.66% |
| Glucocorticoid receptor binding | + | 0.7201 | 72.01% |
| Aromatase binding | - | 0.5228 | 52.28% |
| PPAR gamma | + | 0.7932 | 79.32% |
| Honey bee toxicity | - | 0.6319 | 63.19% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.8028 | 80.28% |
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 | 98.55% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.50% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.18% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.95% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.53% | 98.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.49% | 95.93% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.49% | 89.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 90.20% | 97.79% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.03% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.45% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.98% | 95.56% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 87.81% | 95.83% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.28% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.50% | 86.33% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 85.31% | 97.36% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.91% | 92.62% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.01% | 92.94% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.27% | 86.92% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.67% | 96.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.55% | 99.23% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.51% | 100.00% |
| CHEMBL233 | P35372 | Mu opioid receptor | 81.40% | 97.93% |
| CHEMBL4105838 | Q96GG9 | DCN1-like protein 1 | 80.89% | 95.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 85118533 |
| LOTUS | LTS0038090 |
| wikiData | Q77559616 |