3-[[3,4-Dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxymethyl]-8-hydroxy-6-methoxyisochromen-1-one
| Internal ID | 43c5ec1f-51f3-4b30-844e-f1d17ce7e341 |
| Taxonomy | Phenylpropanoids and polyketides > Isocoumarins and derivatives |
| IUPAC Name | 3-[[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxymethyl]-8-hydroxy-6-methoxyisochromen-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H22O10/c1-24-9-3-8-4-10(27-17(23)13(8)11(20)5-9)7-26-18-15(22)14(21)16(25-2)12(6-19)28-18/h3-5,12,14-16,18-22H,6-7H2,1-2H3 |
| InChI Key | SURCUMXPGKBBPL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H22O10 |
| Molecular Weight | 398.40 g/mol |
| Exact Mass | 398.12129689 g/mol |
| Topological Polar Surface Area (TPSA) | 144.00 Ų |
| XlogP | -0.40 |
| Atomic LogP (AlogP) | -0.52 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 3-[[3,4-Dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxymethyl]-8-hydroxy-6-methoxyisochromen-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/6d8ddc80-827f-11ee-897a-6b8a8dfc91bd.jpg "2D Structure of 3-[[3,4-Dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxymethyl]-8-hydroxy-6-methoxyisochromen-1-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5397 | 53.97% |
| Caco-2 | - | 0.7124 | 71.24% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.6916 | 69.16% |
| OATP2B1 inhibitior | - | 0.8574 | 85.74% |
| OATP1B1 inhibitior | + | 0.8871 | 88.71% |
| OATP1B3 inhibitior | + | 0.9397 | 93.97% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.6917 | 69.17% |
| P-glycoprotein inhibitior | - | 0.7467 | 74.67% |
| P-glycoprotein substrate | - | 0.7947 | 79.47% |
| CYP3A4 substrate | + | 0.5868 | 58.68% |
| CYP2C9 substrate | - | 0.6385 | 63.85% |
| CYP2D6 substrate | - | 0.8632 | 86.32% |
| CYP3A4 inhibition | - | 0.9040 | 90.40% |
| CYP2C9 inhibition | - | 0.8655 | 86.55% |
| CYP2C19 inhibition | - | 0.8136 | 81.36% |
| CYP2D6 inhibition | - | 0.9083 | 90.83% |
| CYP1A2 inhibition | - | 0.8474 | 84.74% |
| CYP2C8 inhibition | - | 0.6649 | 66.49% |
| CYP inhibitory promiscuity | - | 0.7124 | 71.24% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6134 | 61.34% |
| Eye corrosion | - | 0.9881 | 98.81% |
| Eye irritation | - | 0.9620 | 96.20% |
| Skin irritation | - | 0.8445 | 84.45% |
| Skin corrosion | - | 0.9699 | 96.99% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8381 | 83.81% |
| Micronuclear | + | 0.5300 | 53.00% |
| Hepatotoxicity | - | 0.7165 | 71.65% |
| skin sensitisation | - | 0.8965 | 89.65% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.7182 | 71.82% |
| Acute Oral Toxicity (c) | III | 0.7123 | 71.23% |
| Estrogen receptor binding | + | 0.7446 | 74.46% |
| Androgen receptor binding | + | 0.6704 | 67.04% |
| Thyroid receptor binding | + | 0.5454 | 54.54% |
| Glucocorticoid receptor binding | + | 0.6472 | 64.72% |
| Aromatase binding | + | 0.6010 | 60.10% |
| PPAR gamma | + | 0.7119 | 71.19% |
| Honey bee toxicity | - | 0.8010 | 80.10% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | - | 0.3670 | 36.70% |
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 | 99.31% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.46% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.94% | 85.14% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.13% | 99.15% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.01% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.50% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.32% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.08% | 94.73% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 88.16% | 86.92% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.70% | 86.33% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 87.30% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.13% | 96.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.50% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.72% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.82% | 97.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.35% | 96.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.00% | 95.50% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 80.50% | 93.18% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 80.40% | 97.36% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162885583 |
| LOTUS | LTS0271449 |
| wikiData | Q104197674 |