Obelmycin A
| Internal ID | 79fff4d4-7da7-484b-8953-f42ed921c8eb |
| Taxonomy | Phenylpropanoids and polyketides > Anthracyclines |
| IUPAC Name | 7-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-1,4,6,9,10,11-hexahydroxy-8,10-dihydro-7H-tetracene-5,12-dione |
| SMILES (Canonical) | CCC1(CC(C2=C(C1O)C(=C3C(=C2O)C(=O)C4=C(C=CC(=C4C3=O)O)O)O)OC5CC(C(C(O5)C)O)N(C)C)O |
| SMILES (Isomeric) | CCC1(CC(C2=C(C1O)C(=C3C(=C2O)C(=O)C4=C(C=CC(=C4C3=O)O)O)O)OC5CC(C(C(O5)C)O)N(C)C)O |
| InChI | InChI=1S/C28H33NO11/c1-5-28(38)9-14(40-15-8-11(29(3)4)22(32)10(2)39-15)18-21(27(28)37)26(36)20-19(25(18)35)23(33)16-12(30)6-7-13(31)17(16)24(20)34/h6-7,10-11,14-15,22,27,30-32,35-38H,5,8-9H2,1-4H3 |
| InChI Key | UULLJCRFYRZYCE-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C28H33NO11 |
| Molecular Weight | 559.60 g/mol |
| Exact Mass | 559.20536087 g/mol |
| Topological Polar Surface Area (TPSA) | 197.00 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 1.35 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 4 |
| 107807-18-1 |
| 7-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-1,4,6,9,10,11-hexahydroxy-8,10-dihydro-7H-tetracene-5,12-dione |
| DTXSID50910529 |
| 3-Ethyl-3,4,5,7,10,12-hexahydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 2,3,6-trideoxy-3-(dimethylamino)hexopyranoside |
| 5,12-Naphthacenedione, 8-ethyl-7,8,9,10-tetrahydro-1,4,6,7,8,11-hexahydroxy-10-((2,3,6-trideoxy-3-(dimethylamino)-alpha-L-lyxo-hexopyranosyl)oxy)-, (7R-(7alpha,8beta,10beta))- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7069 | 70.69% |
| Caco-2 | - | 0.8452 | 84.52% |
| Blood Brain Barrier | - | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Lysosomes | 0.3629 | 36.29% |
| OATP2B1 inhibitior | - | 0.7293 | 72.93% |
| OATP1B1 inhibitior | + | 0.9245 | 92.45% |
| OATP1B3 inhibitior | + | 0.9507 | 95.07% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.5666 | 56.66% |
| P-glycoprotein inhibitior | - | 0.4935 | 49.35% |
| P-glycoprotein substrate | + | 0.6819 | 68.19% |
| CYP3A4 substrate | + | 0.6527 | 65.27% |
| CYP2C9 substrate | - | 0.8370 | 83.70% |
| CYP2D6 substrate | - | 0.7744 | 77.44% |
| CYP3A4 inhibition | - | 0.8315 | 83.15% |
| CYP2C9 inhibition | - | 0.8508 | 85.08% |
| CYP2C19 inhibition | - | 0.8716 | 87.16% |
| CYP2D6 inhibition | - | 0.8447 | 84.47% |
| CYP1A2 inhibition | + | 0.5117 | 51.17% |
| CYP2C8 inhibition | - | 0.8602 | 86.02% |
| CYP inhibitory promiscuity | - | 0.9097 | 90.97% |
| UGT catelyzed | - | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6090 | 60.90% |
| Eye corrosion | - | 0.9885 | 98.85% |
| Eye irritation | - | 0.9085 | 90.85% |
| Skin irritation | - | 0.7976 | 79.76% |
| Skin corrosion | - | 0.9336 | 93.36% |
| Ames mutagenesis | + | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5833 | 58.33% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.8930 | 89.30% |
| Respiratory toxicity | + | 0.8778 | 87.78% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.8353 | 83.53% |
| Acute Oral Toxicity (c) | III | 0.4595 | 45.95% |
| Estrogen receptor binding | + | 0.8304 | 83.04% |
| Androgen receptor binding | + | 0.6927 | 69.27% |
| Thyroid receptor binding | + | 0.5839 | 58.39% |
| Glucocorticoid receptor binding | + | 0.8058 | 80.58% |
| Aromatase binding | + | 0.7703 | 77.03% |
| PPAR gamma | + | 0.7929 | 79.29% |
| Honey bee toxicity | - | 0.7959 | 79.59% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9252 | 92.52% |
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 | 98.48% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.61% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.80% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.60% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.49% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.68% | 95.56% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 91.52% | 96.37% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 89.73% | 95.64% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.57% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.52% | 94.00% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 87.49% | 85.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.05% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.82% | 90.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.27% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.15% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.49% | 94.73% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.49% | 95.93% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.17% | 97.25% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.22% | 96.38% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 176062 |
| LOTUS | LTS0144415 |
| wikiData | Q82880404 |