OM173-alphaA
| Internal ID | e6ad669c-7b54-4f10-8894-f6b5814da081 |
| Taxonomy | Phenylpropanoids and polyketides > Isochromanequinones > Benzoisochromanequinones |
| IUPAC Name | methyl 2-[(1S,3R)-9-hydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate |
| SMILES (Canonical) | CC1C2=C(CC(O1)CC(=O)OC)C(=O)C3=C(C2=O)C(=CC=C3)O |
| SMILES (Isomeric) | C[C@H]1C2=C(C[C@@H](O1)CC(=O)OC)C(=O)C3=C(C2=O)C(=CC=C3)O |
| InChI | InChI=1S/C17H16O6/c1-8-14-11(6-9(23-8)7-13(19)22-2)16(20)10-4-3-5-12(18)15(10)17(14)21/h3-5,8-9,18H,6-7H2,1-2H3/t8-,9+/m0/s1 |
| InChI Key | FMEUWIKCSICJBO-DTWKUNHWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H16O6 |
| Molecular Weight | 316.30 g/mol |
| Exact Mass | 316.09468823 g/mol |
| Topological Polar Surface Area (TPSA) | 89.90 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 1.81 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| 58286-56-9 |
| Nanaomycin A methyl ester |
| Nanaomycin |AA |
| (1S,3R)-3,4,5,10-tetrahydro-9-hydroxy-1-methyl-5,10-dioxo-1H-naphtho[2,3-c]pyran-3-acetic acid, methyl ester |
| OM173-?A |
| Nanaomycin alpha A |
| HY-136817 |
| CS-0133848 |
| Methyl 2-[(1S,3R)-9-hydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9903 | 99.03% |
| Caco-2 | + | 0.6602 | 66.02% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7454 | 74.54% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9012 | 90.12% |
| OATP1B3 inhibitior | + | 0.9346 | 93.46% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.7795 | 77.95% |
| P-glycoprotein inhibitior | - | 0.8019 | 80.19% |
| P-glycoprotein substrate | + | 0.5298 | 52.98% |
| CYP3A4 substrate | + | 0.5832 | 58.32% |
| CYP2C9 substrate | + | 0.6034 | 60.34% |
| CYP2D6 substrate | - | 0.8796 | 87.96% |
| CYP3A4 inhibition | - | 0.7142 | 71.42% |
| CYP2C9 inhibition | - | 0.5418 | 54.18% |
| CYP2C19 inhibition | - | 0.5191 | 51.91% |
| CYP2D6 inhibition | - | 0.7586 | 75.86% |
| CYP1A2 inhibition | + | 0.5521 | 55.21% |
| CYP2C8 inhibition | - | 0.7086 | 70.86% |
| CYP inhibitory promiscuity | + | 0.5591 | 55.91% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9431 | 94.31% |
| Carcinogenicity (trinary) | Non-required | 0.6339 | 63.39% |
| Eye corrosion | - | 0.9777 | 97.77% |
| Eye irritation | - | 0.9056 | 90.56% |
| Skin irritation | - | 0.7282 | 72.82% |
| Skin corrosion | - | 0.9635 | 96.35% |
| Ames mutagenesis | + | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5706 | 57.06% |
| Micronuclear | + | 0.5400 | 54.00% |
| Hepatotoxicity | + | 0.5846 | 58.46% |
| skin sensitisation | - | 0.7614 | 76.14% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.5451 | 54.51% |
| Acute Oral Toxicity (c) | III | 0.4478 | 44.78% |
| Estrogen receptor binding | + | 0.7970 | 79.70% |
| Androgen receptor binding | + | 0.6504 | 65.04% |
| Thyroid receptor binding | - | 0.6522 | 65.22% |
| Glucocorticoid receptor binding | + | 0.7207 | 72.07% |
| Aromatase binding | - | 0.5117 | 51.17% |
| PPAR gamma | + | 0.6501 | 65.01% |
| Honey bee toxicity | - | 0.9326 | 93.26% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9596 | 95.96% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.65% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.91% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.20% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.42% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.26% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.76% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.26% | 94.73% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.24% | 95.89% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 84.38% | 96.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.61% | 93.03% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.17% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.12% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.76% | 90.00% |
| CHEMBL5028 | O14672 | ADAM10 | 82.47% | 97.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.60% | 89.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.54% | 91.24% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.98% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 12803368 |
| LOTUS | LTS0222787 |
| wikiData | Q104997812 |