Nanaomycin
| Internal ID | f12dd767-91b5-4c97-aa66-fc0c1a3df05c |
| Taxonomy | Phenylpropanoids and polyketides > Isochromanequinones > Benzoisochromanequinones |
| IUPAC Name | 2-(9-hydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl)acetic acid |
| SMILES (Canonical) | CC1C2=C(CC(O1)CC(=O)O)C(=O)C3=C(C2=O)C(=CC=C3)O |
| SMILES (Isomeric) | CC1C2=C(CC(O1)CC(=O)O)C(=O)C3=C(C2=O)C(=CC=C3)O |
| InChI | InChI=1S/C16H14O6/c1-7-13-10(5-8(22-7)6-12(18)19)15(20)9-3-2-4-11(17)14(9)16(13)21/h2-4,7-8,17H,5-6H2,1H3,(H,18,19) |
| InChI Key | ZCJHPTKRISJQTN-UHFFFAOYSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C16H14O6 |
| Molecular Weight | 302.28 g/mol |
| Exact Mass | 302.07903816 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 1.72 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| 2-(9-Hydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl)acetic acid |
| MLS002702116 |
| NSC267461 |
| SMR001565684 |
| NSC-267461 |
| Neuro_000132 |
| cid_40586 |
| CHEMBL1212972 |
| SCHEMBL18567076 |
| BDBM80078 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9706 | 97.06% |
| Caco-2 | - | 0.6279 | 62.79% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7881 | 78.81% |
| OATP2B1 inhibitior | - | 0.7242 | 72.42% |
| OATP1B1 inhibitior | + | 0.9088 | 90.88% |
| OATP1B3 inhibitior | + | 0.9738 | 97.38% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.8077 | 80.77% |
| P-glycoprotein inhibitior | - | 0.9314 | 93.14% |
| P-glycoprotein substrate | - | 0.7025 | 70.25% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.5851 | 58.51% |
| CYP2D6 substrate | - | 0.8913 | 89.13% |
| CYP3A4 inhibition | - | 0.6057 | 60.57% |
| CYP2C9 inhibition | + | 0.7546 | 75.46% |
| CYP2C19 inhibition | - | 0.7369 | 73.69% |
| CYP2D6 inhibition | - | 0.7884 | 78.84% |
| CYP1A2 inhibition | - | 0.7005 | 70.05% |
| CYP2C8 inhibition | - | 0.7896 | 78.96% |
| CYP inhibitory promiscuity | - | 0.5530 | 55.30% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9513 | 95.13% |
| Carcinogenicity (trinary) | Danger | 0.4524 | 45.24% |
| Eye corrosion | - | 0.9834 | 98.34% |
| Eye irritation | - | 0.6920 | 69.20% |
| Skin irritation | - | 0.6369 | 63.69% |
| Skin corrosion | - | 0.9253 | 92.53% |
| Ames mutagenesis | + | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7744 | 77.44% |
| Micronuclear | + | 0.6600 | 66.00% |
| Hepatotoxicity | + | 0.6958 | 69.58% |
| skin sensitisation | - | 0.6804 | 68.04% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.6476 | 64.76% |
| Acute Oral Toxicity (c) | I | 0.4165 | 41.65% |
| Estrogen receptor binding | + | 0.7412 | 74.12% |
| Androgen receptor binding | + | 0.6264 | 62.64% |
| Thyroid receptor binding | - | 0.7741 | 77.41% |
| Glucocorticoid receptor binding | + | 0.6565 | 65.65% |
| Aromatase binding | - | 0.5213 | 52.13% |
| PPAR gamma | + | 0.6584 | 65.84% |
| Honey bee toxicity | - | 0.9664 | 96.64% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9308 | 93.08% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL6095 | Q9UBC3 | DNA (cytosine-5)-methyltransferase 3B |
500 nM |
IC50 |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.35% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.19% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.91% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.19% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.60% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.53% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.38% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.83% | 89.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.27% | 99.15% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.69% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.43% | 85.14% |
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 | 40586 |
| LOTUS | LTS0062295 |
| wikiData | Q104202286 |