Nanaomycin C
| Internal ID | 9c835ef0-bf5f-4597-a973-ae3cf1a26032 |
| Taxonomy | Phenylpropanoids and polyketides > Isochromanequinones > Benzoisochromanequinones |
| IUPAC Name | 2-[(1R,3S)-9-hydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetamide |
| SMILES (Canonical) | CC1C2=C(CC(O1)CC(=O)N)C(=O)C3=C(C2=O)C(=CC=C3)O |
| SMILES (Isomeric) | C[C@@H]1C2=C(C[C@H](O1)CC(=O)N)C(=O)C3=C(C2=O)C(=CC=C3)O |
| InChI | InChI=1S/C16H15NO5/c1-7-13-10(5-8(22-7)6-12(17)19)15(20)9-3-2-4-11(18)14(9)16(13)21/h2-4,7-8,18H,5-6H2,1H3,(H2,17,19)/t7-,8+/m1/s1 |
| InChI Key | VENLWOFOMJQPFA-SFYZADRCSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H15NO5 |
| Molecular Weight | 301.29 g/mol |
| Exact Mass | 301.09502258 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 1.12 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| 58286-55-8 |
| 2-[(1R,3S)-9-hydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetamide |
| 1H-Naphtho(2,3-c)pyran-3-acetamide, 3,4,5,10-tetrahydro-9-hydroxy-1-methyl-5,10-dioxo-, (1S-trans)- |
| DTXSID40207016 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9869 | 98.69% |
| Caco-2 | - | 0.5609 | 56.09% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6119 | 61.19% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9187 | 91.87% |
| OATP1B3 inhibitior | + | 0.9614 | 96.14% |
| MATE1 inhibitior | - | 0.8618 | 86.18% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.8009 | 80.09% |
| P-glycoprotein inhibitior | - | 0.8721 | 87.21% |
| P-glycoprotein substrate | - | 0.5528 | 55.28% |
| CYP3A4 substrate | + | 0.5253 | 52.53% |
| CYP2C9 substrate | - | 0.7923 | 79.23% |
| CYP2D6 substrate | - | 0.8743 | 87.43% |
| CYP3A4 inhibition | - | 0.7127 | 71.27% |
| CYP2C9 inhibition | - | 0.5628 | 56.28% |
| CYP2C19 inhibition | - | 0.7034 | 70.34% |
| CYP2D6 inhibition | - | 0.8507 | 85.07% |
| CYP1A2 inhibition | - | 0.6587 | 65.87% |
| CYP2C8 inhibition | - | 0.8376 | 83.76% |
| CYP inhibitory promiscuity | - | 0.5839 | 58.39% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Danger | 0.4905 | 49.05% |
| Eye corrosion | - | 0.9901 | 99.01% |
| Eye irritation | - | 0.9549 | 95.49% |
| Skin irritation | - | 0.7909 | 79.09% |
| Skin corrosion | - | 0.9417 | 94.17% |
| Ames mutagenesis | + | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6108 | 61.08% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.6866 | 68.66% |
| skin sensitisation | - | 0.8538 | 85.38% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.4539 | 45.39% |
| Acute Oral Toxicity (c) | III | 0.5437 | 54.37% |
| Estrogen receptor binding | + | 0.8315 | 83.15% |
| Androgen receptor binding | + | 0.6328 | 63.28% |
| Thyroid receptor binding | - | 0.7504 | 75.04% |
| Glucocorticoid receptor binding | + | 0.7302 | 73.02% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.7217 | 72.17% |
| Honey bee toxicity | - | 0.9542 | 95.42% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | - | 0.5080 | 50.80% |
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 | 98.68% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.71% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.85% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.06% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.70% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.45% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.69% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.89% | 89.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.63% | 96.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.73% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.35% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.60% | 86.33% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 81.57% | 96.37% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.52% | 93.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 3085139 |
| LOTUS | LTS0026541 |
| wikiData | Q77420039 |