Acremonone D
| Internal ID | 8987aed0-ba9e-4b07-8321-7f4d999ebeda |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans |
| IUPAC Name | 4,8-dihydroxy-4-(1-hydroxyethyl)-6-methoxy-5-methyl-3H-isochromen-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H16O6/c1-6-9(18-3)4-8(15)10-11(6)13(17,7(2)14)5-19-12(10)16/h4,7,14-15,17H,5H2,1-3H3 |
| InChI Key | VZZDOBZAQBVBSN-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C13H16O6 |
| Molecular Weight | 268.26 g/mol |
| Exact Mass | 268.09468823 g/mol |
| Topological Polar Surface Area (TPSA) | 96.20 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 0.45 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9510 | 95.10% |
| Caco-2 | + | 0.4925 | 49.25% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6206 | 62.06% |
| OATP2B1 inhibitior | - | 0.8553 | 85.53% |
| OATP1B1 inhibitior | + | 0.9413 | 94.13% |
| OATP1B3 inhibitior | + | 0.9145 | 91.45% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.8559 | 85.59% |
| P-glycoprotein inhibitior | - | 0.9207 | 92.07% |
| P-glycoprotein substrate | - | 0.8261 | 82.61% |
| CYP3A4 substrate | + | 0.5232 | 52.32% |
| CYP2C9 substrate | - | 0.5850 | 58.50% |
| CYP2D6 substrate | - | 0.8429 | 84.29% |
| CYP3A4 inhibition | - | 0.9272 | 92.72% |
| CYP2C9 inhibition | - | 0.9743 | 97.43% |
| CYP2C19 inhibition | - | 0.9485 | 94.85% |
| CYP2D6 inhibition | - | 0.9451 | 94.51% |
| CYP1A2 inhibition | + | 0.7688 | 76.88% |
| CYP2C8 inhibition | - | 0.8907 | 89.07% |
| CYP inhibitory promiscuity | - | 0.9683 | 96.83% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6398 | 63.98% |
| Eye corrosion | - | 0.9897 | 98.97% |
| Eye irritation | + | 0.5354 | 53.54% |
| Skin irritation | - | 0.7561 | 75.61% |
| Skin corrosion | - | 0.9467 | 94.67% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7377 | 73.77% |
| Micronuclear | - | 0.5400 | 54.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.8597 | 85.97% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.5655 | 56.55% |
| Acute Oral Toxicity (c) | III | 0.6106 | 61.06% |
| Estrogen receptor binding | - | 0.5171 | 51.71% |
| Androgen receptor binding | - | 0.5359 | 53.59% |
| Thyroid receptor binding | - | 0.5586 | 55.86% |
| Glucocorticoid receptor binding | + | 0.5973 | 59.73% |
| Aromatase binding | - | 0.7036 | 70.36% |
| PPAR gamma | + | 0.5471 | 54.71% |
| Honey bee toxicity | - | 0.8876 | 88.76% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.8033 | 80.33% |
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 | 97.00% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.52% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.72% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.67% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.28% | 99.23% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.57% | 99.15% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.49% | 98.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.95% | 94.00% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 88.21% | 89.63% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.09% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.58% | 96.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.95% | 97.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.93% | 86.33% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.59% | 91.07% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.54% | 90.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.43% | 93.99% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 84.88% | 96.21% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 84.42% | 98.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.69% | 95.89% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.52% | 93.03% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 82.45% | 93.40% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.66% | 95.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.56% | 96.00% |
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 | 59053261 |
| LOTUS | LTS0027461 |
| wikiData | Q75064026 |