Obelmycin E
| Internal ID | c1e0dbbd-4a40-4ec0-aa2e-f195a60bc49c |
| Taxonomy | Benzenoids > Naphthacenes > Tetracenequinones |
| IUPAC Name | (9R,10R)-10-[(2S,4S,5R,6R)-4-(dimethylamino)-5-[(2S,5S,6R)-5-[(2S,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-9-ethyl-1,4,6,9,11-pentahydroxy-8,10-dihydro-7H-tetracene-5,12-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C40H53NO14/c1-7-40(49)15-14-20-29(35(46)33-32(34(20)45)36(47)30-23(43)8-9-24(44)31(30)37(33)48)39(40)55-28-16-21(41(5)6)38(19(4)52-28)54-27-13-11-25(18(3)51-27)53-26-12-10-22(42)17(2)50-26/h8-9,17-19,21-22,25-28,38-39,42-46,49H,7,10-16H2,1-6H3/t17-,18-,19-,21+,22+,25+,26+,27+,28+,38+,39-,40-/m1/s1 |
| InChI Key | DEMGNRGNMQOOAO-GFNYFZMLSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C40H53NO14 |
| Molecular Weight | 771.80 g/mol |
| Exact Mass | 771.34660536 g/mol |
| Topological Polar Surface Area (TPSA) | 214.00 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 3.68 |
| H-Bond Acceptor | 15 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8326 | 83.26% |
| Caco-2 | - | 0.8631 | 86.31% |
| Blood Brain Barrier | - | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.5254 | 52.54% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8746 | 87.46% |
| OATP1B3 inhibitior | + | 0.9023 | 90.23% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | + | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.8062 | 80.62% |
| P-glycoprotein inhibitior | + | 0.7423 | 74.23% |
| P-glycoprotein substrate | + | 0.6981 | 69.81% |
| CYP3A4 substrate | + | 0.7048 | 70.48% |
| CYP2C9 substrate | - | 0.8284 | 82.84% |
| CYP2D6 substrate | - | 0.7602 | 76.02% |
| CYP3A4 inhibition | - | 0.7200 | 72.00% |
| CYP2C9 inhibition | - | 0.8800 | 88.00% |
| CYP2C19 inhibition | - | 0.8485 | 84.85% |
| CYP2D6 inhibition | - | 0.8361 | 83.61% |
| CYP1A2 inhibition | - | 0.7018 | 70.18% |
| CYP2C8 inhibition | - | 0.5756 | 57.56% |
| CYP inhibitory promiscuity | - | 0.9003 | 90.03% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6017 | 60.17% |
| Eye corrosion | - | 0.9901 | 99.01% |
| Eye irritation | - | 0.9090 | 90.90% |
| Skin irritation | - | 0.8008 | 80.08% |
| Skin corrosion | - | 0.9392 | 93.92% |
| Ames mutagenesis | + | 0.6066 | 60.66% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4215 | 42.15% |
| Micronuclear | + | 0.6300 | 63.00% |
| Hepatotoxicity | + | 0.5899 | 58.99% |
| skin sensitisation | - | 0.8939 | 89.39% |
| Respiratory toxicity | + | 0.9000 | 90.00% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.8091 | 80.91% |
| Acute Oral Toxicity (c) | II | 0.6222 | 62.22% |
| Estrogen receptor binding | + | 0.8507 | 85.07% |
| Androgen receptor binding | + | 0.7481 | 74.81% |
| Thyroid receptor binding | - | 0.5462 | 54.62% |
| Glucocorticoid receptor binding | + | 0.7836 | 78.36% |
| Aromatase binding | + | 0.7818 | 78.18% |
| PPAR gamma | + | 0.7723 | 77.23% |
| Honey bee toxicity | - | 0.7303 | 73.03% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9469 | 94.69% |
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 | 99.75% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 97.17% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.81% | 98.95% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 95.80% | 96.38% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.69% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.45% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.58% | 95.89% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.03% | 96.09% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 89.96% | 85.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.96% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.52% | 94.00% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 86.75% | 95.64% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.73% | 90.00% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 85.51% | 96.37% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 85.10% | 97.33% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.49% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.27% | 97.25% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.41% | 92.62% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 82.86% | 96.21% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.84% | 99.23% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.69% | 92.94% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.77% | 93.04% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.65% | 96.77% |
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 | 139589238 |
| LOTUS | LTS0102983 |
| wikiData | Q104402092 |