[(6R,7R)-3-[(E,3Z)-3-[(7S)-3-[(E)-3-acetyloxyprop-1-enyl]-7-(2,4-dihydroxy-6-methylbenzoyl)oxy-7-methyl-6,8-dioxo-1H-isochromen-5-ylidene]prop-1-enyl]-7-hydroxy-7-methyl-8-oxo-5,6-dihydro-1H-isochromen-6-yl] 2,4-dihydroxy-6-methylbenzoate
| Internal ID | 36ad7bae-e3f8-49c5-b64a-3f630e8a6437 |
| Taxonomy | Organoheterocyclic compounds > Azaphilones |
| IUPAC Name | [(6R,7R)-3-[(E,3Z)-3-[(7S)-3-[(E)-3-acetyloxyprop-1-enyl]-7-(2,4-dihydroxy-6-methylbenzoyl)oxy-7-methyl-6,8-dioxo-1H-isochromen-5-ylidene]prop-1-enyl]-7-hydroxy-7-methyl-8-oxo-5,6-dihydro-1H-isochromen-6-yl] 2,4-dihydroxy-6-methylbenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C44H40O16/c1-21-12-25(46)16-33(48)36(21)41(53)59-35-15-24-14-27(57-19-31(24)38(50)43(35,4)55)8-6-10-29-30-18-28(9-7-11-56-23(3)45)58-20-32(30)40(52)44(5,39(29)51)60-42(54)37-22(2)13-26(47)17-34(37)49/h6-10,12-14,16-18,35,46-49,55H,11,15,19-20H2,1-5H3/b8-6+,9-7+,29-10-/t35-,43-,44+/m1/s1 |
| InChI Key | OQKLHNURLMVVRL-DJWCDVQHSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C44H40O16 |
| Molecular Weight | 824.80 g/mol |
| Exact Mass | 824.23163518 g/mol |
| Topological Polar Surface Area (TPSA) | 250.00 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 4.17 |
| H-Bond Acceptor | 16 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of [(6R,7R)-3-[(E,3Z)-3-[(7S)-3-[(E)-3-acetyloxyprop-1-enyl]-7-(2,4-dihydroxy-6-methylbenzoyl)oxy-7-methyl-6,8-dioxo-1H-isochromen-5-ylidene]prop-1-enyl]-7-hydroxy-7-methyl-8-oxo-5,6-dihydro-1H-isochromen-6-yl] 2,4-dihydroxy-6-methylbenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/32265390-7f04-11ee-910d-5b40e7c4914e.jpg "2D Structure of [(6R,7R)-3-[(E,3Z)-3-[(7S)-3-[(E)-3-acetyloxyprop-1-enyl]-7-(2,4-dihydroxy-6-methylbenzoyl)oxy-7-methyl-6,8-dioxo-1H-isochromen-5-ylidene]prop-1-enyl]-7-hydroxy-7-methyl-8-oxo-5,6-dihydro-1H-isochromen-6-yl] 2,4-dihydroxy-6-methylbenzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8785 | 87.85% |
| Caco-2 | - | 0.8515 | 85.15% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7047 | 70.47% |
| OATP2B1 inhibitior | - | 0.5682 | 56.82% |
| OATP1B1 inhibitior | + | 0.8381 | 83.81% |
| OATP1B3 inhibitior | + | 0.8668 | 86.68% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9730 | 97.30% |
| P-glycoprotein inhibitior | + | 0.7978 | 79.78% |
| P-glycoprotein substrate | + | 0.6227 | 62.27% |
| CYP3A4 substrate | + | 0.7178 | 71.78% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8842 | 88.42% |
| CYP3A4 inhibition | - | 0.9198 | 91.98% |
| CYP2C9 inhibition | - | 0.7618 | 76.18% |
| CYP2C19 inhibition | - | 0.7709 | 77.09% |
| CYP2D6 inhibition | - | 0.9120 | 91.20% |
| CYP1A2 inhibition | - | 0.6867 | 68.67% |
| CYP2C8 inhibition | + | 0.7393 | 73.93% |
| CYP inhibitory promiscuity | - | 0.6986 | 69.86% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6078 | 60.78% |
| Eye corrosion | - | 0.9898 | 98.98% |
| Eye irritation | - | 0.9059 | 90.59% |
| Skin irritation | - | 0.7496 | 74.96% |
| Skin corrosion | - | 0.9433 | 94.33% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7673 | 76.73% |
| Micronuclear | - | 0.5600 | 56.00% |
| Hepatotoxicity | + | 0.7125 | 71.25% |
| skin sensitisation | - | 0.8231 | 82.31% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.5846 | 58.46% |
| Acute Oral Toxicity (c) | III | 0.4823 | 48.23% |
| Estrogen receptor binding | + | 0.8511 | 85.11% |
| Androgen receptor binding | + | 0.7683 | 76.83% |
| Thyroid receptor binding | + | 0.6215 | 62.15% |
| Glucocorticoid receptor binding | + | 0.7340 | 73.40% |
| Aromatase binding | + | 0.6610 | 66.10% |
| PPAR gamma | + | 0.7403 | 74.03% |
| Honey bee toxicity | - | 0.7143 | 71.43% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9937 | 99.37% |
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 | 99.53% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.48% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.98% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.96% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.34% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.42% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.27% | 94.73% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.69% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.99% | 94.75% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.67% | 85.14% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.33% | 90.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.46% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.96% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.68% | 99.23% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.02% | 96.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 82.59% | 94.80% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.71% | 92.62% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 81.58% | 94.42% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.38% | 97.28% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.08% | 91.07% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.62% | 97.09% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.18% | 91.24% |
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 | 163187280 |
| LOTUS | LTS0257195 |
| wikiData | Q105196912 |