3',4-dihydroxy-4'-(2-oxo-3H-oxepin-5-yl)spiro[2,10-dioxatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-12,5'-furan]-2',11-dione
| Internal ID | 37208e02-e445-47d2-a10d-125afd6355b7 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Ethers > Diarylethers |
| IUPAC Name | 3',4-dihydroxy-4'-(2-oxo-3H-oxepin-5-yl)spiro[2,10-dioxatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-12,5'-furan]-2',11-dione |
| SMILES (Canonical) | C1COC(=O)C2(CC3=CC=C(C=C3)OC4=C(C=CC1=C4)O)C(=C(C(=O)O2)O)C5=CCC(=O)OC=C5 |
| SMILES (Isomeric) | C1COC(=O)C2(CC3=CC=C(C=C3)OC4=C(C=CC1=C4)O)C(=C(C(=O)O2)O)C5=CCC(=O)OC=C5 |
| InChI | InChI=1S/C26H20O9/c27-19-7-3-15-9-11-33-25(31)26(14-16-1-5-18(6-2-16)34-20(19)13-15)22(23(29)24(30)35-26)17-4-8-21(28)32-12-10-17/h1-7,10,12-13,27,29H,8-9,11,14H2 |
| InChI Key | FKQNYEXLUKHOFA-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C26H20O9 |
| Molecular Weight | 476.40 g/mol |
| Exact Mass | 476.11073221 g/mol |
| Topological Polar Surface Area (TPSA) | 129.00 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 3.32 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 3',4-dihydroxy-4'-(2-oxo-3H-oxepin-5-yl)spiro[2,10-dioxatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-12,5'-furan]-2',11-dione](https://plantaedb.com/storage/docs/compounds/2023/11/a99d4540-856f-11ee-a40c-2d194bc858e5.jpg "2D Structure of 3',4-dihydroxy-4'-(2-oxo-3H-oxepin-5-yl)spiro[2,10-dioxatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-12,5'-furan]-2',11-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9719 | 97.19% |
| Caco-2 | - | 0.8331 | 83.31% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8806 | 88.06% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9026 | 90.26% |
| OATP1B3 inhibitior | + | 0.9465 | 94.65% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.8424 | 84.24% |
| P-glycoprotein inhibitior | + | 0.8551 | 85.51% |
| P-glycoprotein substrate | - | 0.6321 | 63.21% |
| CYP3A4 substrate | + | 0.6414 | 64.14% |
| CYP2C9 substrate | - | 0.8078 | 80.78% |
| CYP2D6 substrate | - | 0.8550 | 85.50% |
| CYP3A4 inhibition | - | 0.8476 | 84.76% |
| CYP2C9 inhibition | + | 0.5345 | 53.45% |
| CYP2C19 inhibition | - | 0.6517 | 65.17% |
| CYP2D6 inhibition | - | 0.8565 | 85.65% |
| CYP1A2 inhibition | - | 0.6837 | 68.37% |
| CYP2C8 inhibition | + | 0.5791 | 57.91% |
| CYP inhibitory promiscuity | - | 0.7534 | 75.34% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9343 | 93.43% |
| Carcinogenicity (trinary) | Non-required | 0.4368 | 43.68% |
| Eye corrosion | - | 0.9876 | 98.76% |
| Eye irritation | - | 0.8039 | 80.39% |
| Skin irritation | - | 0.7539 | 75.39% |
| Skin corrosion | - | 0.9396 | 93.96% |
| Ames mutagenesis | + | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6330 | 63.30% |
| Micronuclear | + | 0.5074 | 50.74% |
| Hepatotoxicity | + | 0.6052 | 60.52% |
| skin sensitisation | - | 0.8097 | 80.97% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.7342 | 73.42% |
| Acute Oral Toxicity (c) | I | 0.3067 | 30.67% |
| Estrogen receptor binding | + | 0.8375 | 83.75% |
| Androgen receptor binding | + | 0.8548 | 85.48% |
| Thyroid receptor binding | - | 0.5919 | 59.19% |
| Glucocorticoid receptor binding | + | 0.7047 | 70.47% |
| Aromatase binding | + | 0.6027 | 60.27% |
| PPAR gamma | + | 0.7599 | 75.99% |
| Honey bee toxicity | - | 0.7576 | 75.76% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9910 | 99.10% |
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 | 99.24% | 91.11% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 94.31% | 93.40% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.64% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.59% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.52% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 93.45% | 99.15% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.91% | 91.49% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.43% | 90.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.65% | 94.75% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.70% | 90.71% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.86% | 95.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.43% | 89.00% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 80.66% | 89.67% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.43% | 94.73% |
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 | 163005547 |
| LOTUS | LTS0215671 |
| wikiData | Q103819085 |