Alterlactone
| Internal ID | 883901fe-c18d-4273-b9da-f07c83bc715d |
| Taxonomy | Organoheterocyclic compounds > Benzoxepines > Dibenzoxepines |
| IUPAC Name | 2,3,8-trihydroxy-10-methoxy-5H-benzo[d][2]benzoxepin-7-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H12O6/c1-20-8-3-10-9-5-12(17)11(16)2-7(9)6-21-15(19)14(10)13(18)4-8/h2-5,16-18H,6H2,1H3 |
| InChI Key | JAAWVSLYMPCCOD-UHFFFAOYSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C15H12O6 |
| Molecular Weight | 288.25 g/mol |
| Exact Mass | 288.06338810 g/mol |
| Topological Polar Surface Area (TPSA) | 96.20 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 2.15 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| 1030376-89-6 |
| 2,3,8-trihydroxy-10-methoxy-5H-benzo[d][2]benzoxepin-7-one |
| CHEMBL507058 |
| BDBM50479262 |
| AKOS040761346 |
| F92762 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9027 | 90.27% |
| Caco-2 | - | 0.5218 | 52.18% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6903 | 69.03% |
| OATP2B1 inhibitior | - | 0.5766 | 57.66% |
| OATP1B1 inhibitior | + | 0.9220 | 92.20% |
| OATP1B3 inhibitior | + | 0.9677 | 96.77% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.5314 | 53.14% |
| P-glycoprotein inhibitior | - | 0.9044 | 90.44% |
| P-glycoprotein substrate | - | 0.9397 | 93.97% |
| CYP3A4 substrate | + | 0.5115 | 51.15% |
| CYP2C9 substrate | - | 0.5994 | 59.94% |
| CYP2D6 substrate | - | 0.8401 | 84.01% |
| CYP3A4 inhibition | - | 0.8259 | 82.59% |
| CYP2C9 inhibition | - | 0.7053 | 70.53% |
| CYP2C19 inhibition | - | 0.6373 | 63.73% |
| CYP2D6 inhibition | - | 0.8709 | 87.09% |
| CYP1A2 inhibition | + | 0.6480 | 64.80% |
| CYP2C8 inhibition | - | 0.8298 | 82.98% |
| CYP inhibitory promiscuity | - | 0.7071 | 70.71% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5851 | 58.51% |
| Eye corrosion | - | 0.9805 | 98.05% |
| Eye irritation | + | 0.9400 | 94.00% |
| Skin irritation | - | 0.6791 | 67.91% |
| Skin corrosion | - | 0.9492 | 94.92% |
| Ames mutagenesis | + | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7697 | 76.97% |
| Micronuclear | + | 0.7974 | 79.74% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8946 | 89.46% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.6384 | 63.84% |
| Acute Oral Toxicity (c) | III | 0.4801 | 48.01% |
| Estrogen receptor binding | + | 0.8187 | 81.87% |
| Androgen receptor binding | + | 0.7174 | 71.74% |
| Thyroid receptor binding | + | 0.6280 | 62.80% |
| Glucocorticoid receptor binding | + | 0.8479 | 84.79% |
| Aromatase binding | + | 0.6667 | 66.67% |
| PPAR gamma | + | 0.6624 | 66.24% |
| Honey bee toxicity | - | 0.8855 | 88.55% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9560 | 95.60% |
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 | 98.28% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.50% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.00% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.43% | 90.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.89% | 99.15% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.06% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.80% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.30% | 86.33% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 89.19% | 96.21% |
| CHEMBL2002 | P12268 | Inosine-5'-monophosphate dehydrogenase 2 | 88.43% | 98.21% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.30% | 85.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.90% | 94.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.61% | 98.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.00% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.90% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.92% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.35% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.69% | 94.45% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.05% | 91.07% |
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 | 24899917 |
| LOTUS | LTS0160142 |
| wikiData | Q77280667 |