Aigialomycin G tautomer
| Internal ID | da67de18-0741-4f34-8021-1fb4566c8f9f |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans |
| IUPAC Name | (3S,4R)-4,8-dihydroxy-6-methoxy-3-[(2S,3S,8S)-2,3,8-trihydroxy-4-oxononyl]-3,4-dihydroisochromen-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H26O9/c1-9(20)4-3-5-12(21)18(25)14(23)8-15-17(24)11-6-10(27-2)7-13(22)16(11)19(26)28-15/h6-7,9,14-15,17-18,20,22-25H,3-5,8H2,1-2H3/t9-,14-,15-,17+,18+/m0/s1 |
| InChI Key | SQYAYCYQGHSUJQ-KIHMKMFPSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C19H26O9 |
| Molecular Weight | 398.40 g/mol |
| Exact Mass | 398.15768240 g/mol |
| Topological Polar Surface Area (TPSA) | 154.00 Ų |
| XlogP | 0.20 |
| Atomic LogP (AlogP) | 0.21 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8164 | 81.64% |
| Caco-2 | - | 0.8296 | 82.96% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7363 | 73.63% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8696 | 86.96% |
| OATP1B3 inhibitior | + | 0.8768 | 87.68% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.8313 | 83.13% |
| P-glycoprotein inhibitior | - | 0.7551 | 75.51% |
| P-glycoprotein substrate | - | 0.6832 | 68.32% |
| CYP3A4 substrate | + | 0.6266 | 62.66% |
| CYP2C9 substrate | - | 0.5839 | 58.39% |
| CYP2D6 substrate | - | 0.8291 | 82.91% |
| CYP3A4 inhibition | - | 0.8689 | 86.89% |
| CYP2C9 inhibition | - | 0.9274 | 92.74% |
| CYP2C19 inhibition | - | 0.8656 | 86.56% |
| CYP2D6 inhibition | - | 0.9228 | 92.28% |
| CYP1A2 inhibition | + | 0.6949 | 69.49% |
| CYP2C8 inhibition | - | 0.6783 | 67.83% |
| CYP inhibitory promiscuity | - | 0.9694 | 96.94% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.7447 | 74.47% |
| Eye corrosion | - | 0.9903 | 99.03% |
| Eye irritation | - | 0.9514 | 95.14% |
| Skin irritation | - | 0.7341 | 73.41% |
| Skin corrosion | - | 0.9160 | 91.60% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6346 | 63.46% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.6083 | 60.83% |
| skin sensitisation | - | 0.8879 | 88.79% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.6703 | 67.03% |
| Acute Oral Toxicity (c) | III | 0.3694 | 36.94% |
| Estrogen receptor binding | + | 0.8234 | 82.34% |
| Androgen receptor binding | + | 0.5864 | 58.64% |
| Thyroid receptor binding | - | 0.5196 | 51.96% |
| Glucocorticoid receptor binding | + | 0.6892 | 68.92% |
| Aromatase binding | - | 0.4890 | 48.90% |
| PPAR gamma | + | 0.5302 | 53.02% |
| Honey bee toxicity | - | 0.8219 | 82.19% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9529 | 95.29% |
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 | 99.06% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.63% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.58% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.55% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.44% | 99.17% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 94.90% | 99.15% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.49% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.44% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.15% | 94.73% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 89.03% | 91.07% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.76% | 99.23% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.37% | 98.75% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.61% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.05% | 89.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.67% | 92.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.53% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.88% | 91.19% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.49% | 95.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.12% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.65% | 97.09% |
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 | 44127635 |
| LOTUS | LTS0152056 |
| wikiData | Q105258764 |