3,4'-Dihydroxy-7-methoxy-7'-methyl-1'aH,3H-spiro[naphtho[2,3-b]furan-2,2'-oxireno[d]benzo[1,2-b:5,4-c']dipyran]-5,5',8(9'bH)-trione
| Internal ID | 1ea3f442-29e0-4938-94da-34f448d7d756 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Pyranochromenes |
| IUPAC Name | 2',3-dihydroxy-7-methoxy-6'-methylspiro[3H-benzo[f][1]benzofuran-2,14'-5,12,15-trioxatetracyclo[8.5.0.03,8.011,13]pentadeca-1(10),2,6,8-tetraene]-4',5,8-trione |
| SMILES (Canonical) | CC1=CC2=CC3=C(C(=C2C(=O)O1)O)OC4(C5C3O5)C(C6=CC7=C(C=C6O4)C(=O)C(=CC7=O)OC)O |
| SMILES (Isomeric) | CC1=CC2=CC3=C(C(=C2C(=O)O1)O)OC4(C5C3O5)C(C6=CC7=C(C=C6O4)C(=O)C(=CC7=O)OC)O |
| InChI | InChI=1S/C25H16O10/c1-8-3-9-4-13-20(19(28)17(9)24(30)32-8)35-25(23-21(13)33-23)22(29)12-5-10-11(6-15(12)34-25)18(27)16(31-2)7-14(10)26/h3-7,21-23,28-29H,1-2H3 |
| InChI Key | COXQXJFVNGCSDY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H16O10 |
| Molecular Weight | 476.40 g/mol |
| Exact Mass | 476.07434670 g/mol |
| Topological Polar Surface Area (TPSA) | 141.00 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 2.37 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| NSC102808 |
| 3,4'-Dihydroxy-7-methoxy-7'-methyl-1'aH,3H-spiro[naphtho[2,3-b]furan-2,2'-oxireno[d]benzo[1,2-b:5,4-c']dipyran]-5,5',8(9'bH)-trione |
![2D Structure of 3,4'-Dihydroxy-7-methoxy-7'-methyl-1'aH,3H-spiro[naphtho[2,3-b]furan-2,2'-oxireno[d]benzo[1,2-b:5,4-c']dipyran]-5,5',8(9'bH)-trione](https://plantaedb.com/storage/docs/compounds/2023/11/e81d80d0-7f81-11ee-8711-1983719ce9ac.jpg "2D Structure of 3,4'-Dihydroxy-7-methoxy-7'-methyl-1'aH,3H-spiro[naphtho[2,3-b]furan-2,2'-oxireno[d]benzo[1,2-b:5,4-c']dipyran]-5,5',8(9'bH)-trione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9495 | 94.95% |
| Caco-2 | - | 0.7816 | 78.16% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7143 | 71.43% |
| OATP2B1 inhibitior | - | 0.7131 | 71.31% |
| OATP1B1 inhibitior | + | 0.8496 | 84.96% |
| OATP1B3 inhibitior | + | 0.8823 | 88.23% |
| MATE1 inhibitior | - | 0.7000 | 70.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.7356 | 73.56% |
| P-glycoprotein inhibitior | + | 0.6844 | 68.44% |
| P-glycoprotein substrate | + | 0.5340 | 53.40% |
| CYP3A4 substrate | + | 0.7014 | 70.14% |
| CYP2C9 substrate | + | 0.6161 | 61.61% |
| CYP2D6 substrate | - | 0.8751 | 87.51% |
| CYP3A4 inhibition | + | 0.5752 | 57.52% |
| CYP2C9 inhibition | - | 0.7017 | 70.17% |
| CYP2C19 inhibition | + | 0.6708 | 67.08% |
| CYP2D6 inhibition | - | 0.8171 | 81.71% |
| CYP1A2 inhibition | - | 0.8633 | 86.33% |
| CYP2C8 inhibition | + | 0.6545 | 65.45% |
| CYP inhibitory promiscuity | + | 0.5403 | 54.03% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Danger | 0.6000 | 60.00% |
| Eye corrosion | - | 0.9844 | 98.44% |
| Eye irritation | - | 0.8306 | 83.06% |
| Skin irritation | - | 0.7124 | 71.24% |
| Skin corrosion | - | 0.9375 | 93.75% |
| Ames mutagenesis | + | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5133 | 51.33% |
| Micronuclear | + | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.5552 | 55.52% |
| skin sensitisation | - | 0.7537 | 75.37% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.7271 | 72.71% |
| Acute Oral Toxicity (c) | II | 0.4338 | 43.38% |
| Estrogen receptor binding | + | 0.7779 | 77.79% |
| Androgen receptor binding | + | 0.7853 | 78.53% |
| Thyroid receptor binding | - | 0.5498 | 54.98% |
| Glucocorticoid receptor binding | + | 0.8412 | 84.12% |
| Aromatase binding | + | 0.5825 | 58.25% |
| PPAR gamma | + | 0.6458 | 64.58% |
| Honey bee toxicity | - | 0.6674 | 66.74% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9856 | 98.56% |
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 | 99.05% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.96% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.56% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.60% | 94.00% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 93.22% | 89.63% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.69% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.63% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.04% | 89.00% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 86.92% | 94.42% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.22% | 96.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.95% | 97.21% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 85.74% | 96.67% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.91% | 94.73% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 83.76% | 93.99% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.32% | 98.75% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.23% | 90.71% |
| CHEMBL4829 | O00763 | Acetyl-CoA carboxylase 2 | 81.10% | 98.00% |
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 | 5458191 |
| LOTUS | LTS0096729 |
| wikiData | Q82881877 |