Aigialomycin G
| Internal ID | 98e10737-9d50-4b16-a85d-5825d30f0ca5 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans |
| IUPAC Name | (3S,4R)-3-[(2S,3S)-2,3-dihydroxy-3-[(2S,6S)-2-hydroxy-6-methyloxan-2-yl]propyl]-4,8-dihydroxy-6-methoxy-3,4-dihydroisochromen-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H26O9/c1-9-4-3-5-19(25,28-9)17(23)13(21)8-14-16(22)11-6-10(26-2)7-12(20)15(11)18(24)27-14/h6-7,9,13-14,16-17,20-23,25H,3-5,8H2,1-2H3/t9-,13-,14-,16+,17-,19-/m0/s1 |
| InChI Key | BLRCKXAFWRAWRL-OQNHOITPSA-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) | 146.00 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 0.36 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 5 |
| CHEBI:221520 |
| (3S,4R)-3-[(2S,3S)-2,3-dihydroxy-3-[(2S,6S)-2-hydroxy-6-methyloxan-2-yl]propyl]-4,8-dihydroxy-6-methoxy-3,4-dihydroisochromen-1-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6013 | 60.13% |
| Caco-2 | - | 0.8007 | 80.07% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.6265 | 62.65% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8679 | 86.79% |
| OATP1B3 inhibitior | + | 0.8549 | 85.49% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.7656 | 76.56% |
| P-glycoprotein inhibitior | - | 0.7777 | 77.77% |
| P-glycoprotein substrate | - | 0.7202 | 72.02% |
| CYP3A4 substrate | + | 0.6525 | 65.25% |
| CYP2C9 substrate | - | 0.5973 | 59.73% |
| CYP2D6 substrate | - | 0.8394 | 83.94% |
| CYP3A4 inhibition | - | 0.8575 | 85.75% |
| CYP2C9 inhibition | - | 0.9462 | 94.62% |
| CYP2C19 inhibition | - | 0.9136 | 91.36% |
| CYP2D6 inhibition | - | 0.9107 | 91.07% |
| CYP1A2 inhibition | - | 0.7227 | 72.27% |
| CYP2C8 inhibition | - | 0.5871 | 58.71% |
| CYP inhibitory promiscuity | - | 0.9548 | 95.48% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.7023 | 70.23% |
| Eye corrosion | - | 0.9900 | 99.00% |
| Eye irritation | - | 0.9642 | 96.42% |
| Skin irritation | - | 0.6876 | 68.76% |
| Skin corrosion | - | 0.9156 | 91.56% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8004 | 80.04% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.5962 | 59.62% |
| skin sensitisation | - | 0.8724 | 87.24% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.5689 | 56.89% |
| Acute Oral Toxicity (c) | III | 0.4259 | 42.59% |
| Estrogen receptor binding | + | 0.8043 | 80.43% |
| Androgen receptor binding | + | 0.6562 | 65.62% |
| Thyroid receptor binding | + | 0.6380 | 63.80% |
| Glucocorticoid receptor binding | + | 0.6913 | 69.13% |
| Aromatase binding | + | 0.6416 | 64.16% |
| PPAR gamma | + | 0.6365 | 63.65% |
| Honey bee toxicity | - | 0.8196 | 81.96% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9031 | 90.31% |
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 | 99.66% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.63% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.17% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 97.04% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.02% | 98.95% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 94.95% | 92.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.07% | 95.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 93.01% | 91.07% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.28% | 99.15% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.29% | 95.93% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.22% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.85% | 89.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 88.42% | 93.99% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.02% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.32% | 97.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.59% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.94% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.64% | 90.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.25% | 98.75% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.16% | 94.75% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.80% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.74% | 94.45% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 82.69% | 99.18% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.36% | 95.89% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 81.24% | 93.18% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.96% | 91.19% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.41% | 97.33% |
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 | 101464741 |
| LOTUS | LTS0142323 |
| wikiData | Q77505712 |