11'-Hydroxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,6'-4,12-dioxatetracyclo[5.4.1.01,7.03,5]dodec-9-ene]-2',8'-dione
| Internal ID | bd43c55b-9184-4cb0-b441-26602a8a3fe8 |
| Taxonomy | Benzenoids > Naphthalenes |
| IUPAC Name | 11'-hydroxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,6'-4,12-dioxatetracyclo[5.4.1.01,7.03,5]dodec-9-ene]-2',8'-dione |
| SMILES (Canonical) | C1=CC2=C3C(=C1)OC4(C5C(O5)C(=O)C67C4(O6)C(=O)C=CC7O)OC3=CC=C2 |
| SMILES (Isomeric) | C1=CC2=C3C(=C1)OC4(C5C(O5)C(=O)C67C4(O6)C(=O)C=CC7O)OC3=CC=C2 |
| InChI | InChI=1S/C20H12O7/c21-12-7-8-13(22)19-18(12,27-19)16(23)15-17(24-15)20(19)25-10-5-1-3-9-4-2-6-11(26-20)14(9)10/h1-8,12,15,17,21H |
| InChI Key | HYDQYYPALJMCCU-UHFFFAOYSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C20H12O7 |
| Molecular Weight | 364.30 g/mol |
| Exact Mass | 364.05830272 g/mol |
| Topological Polar Surface Area (TPSA) | 97.90 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 0.66 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| 152697-41-1 |
![2D Structure of 11'-Hydroxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,6'-4,12-dioxatetracyclo[5.4.1.01,7.03,5]dodec-9-ene]-2',8'-dione](https://plantaedb.com/storage/docs/compounds/2023/11/ec36dba0-80da-11ee-a943-13d9d63a0075.jpg "2D Structure of 11'-Hydroxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,6'-4,12-dioxatetracyclo[5.4.1.01,7.03,5]dodec-9-ene]-2',8'-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9657 | 96.57% |
| Caco-2 | - | 0.7038 | 70.38% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.6389 | 63.89% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9220 | 92.20% |
| OATP1B3 inhibitior | + | 0.9587 | 95.87% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.7602 | 76.02% |
| P-glycoprotein inhibitior | - | 0.6150 | 61.50% |
| P-glycoprotein substrate | - | 0.8172 | 81.72% |
| CYP3A4 substrate | + | 0.5753 | 57.53% |
| CYP2C9 substrate | - | 0.6222 | 62.22% |
| CYP2D6 substrate | - | 0.8472 | 84.72% |
| CYP3A4 inhibition | - | 0.5879 | 58.79% |
| CYP2C9 inhibition | - | 0.9027 | 90.27% |
| CYP2C19 inhibition | - | 0.8737 | 87.37% |
| CYP2D6 inhibition | - | 0.9291 | 92.91% |
| CYP1A2 inhibition | - | 0.9606 | 96.06% |
| CYP2C8 inhibition | - | 0.7179 | 71.79% |
| CYP inhibitory promiscuity | - | 0.9436 | 94.36% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.4663 | 46.63% |
| Eye corrosion | - | 0.9763 | 97.63% |
| Eye irritation | - | 0.5781 | 57.81% |
| Skin irritation | - | 0.5328 | 53.28% |
| Skin corrosion | - | 0.9420 | 94.20% |
| Ames mutagenesis | + | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7508 | 75.08% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.5033 | 50.33% |
| skin sensitisation | - | 0.7095 | 70.95% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.5111 | 51.11% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.8674 | 86.74% |
| Acute Oral Toxicity (c) | II | 0.4440 | 44.40% |
| Estrogen receptor binding | + | 0.7513 | 75.13% |
| Androgen receptor binding | + | 0.7071 | 70.71% |
| Thyroid receptor binding | + | 0.5182 | 51.82% |
| Glucocorticoid receptor binding | + | 0.5818 | 58.18% |
| Aromatase binding | + | 0.5713 | 57.13% |
| PPAR gamma | + | 0.7351 | 73.51% |
| Honey bee toxicity | - | 0.7963 | 79.63% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9530 | 95.30% |
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 | 97.00% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.21% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.18% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.67% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.28% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.86% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.58% | 86.33% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 80.93% | 83.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 78171798 |
| LOTUS | LTS0245192 |
| wikiData | Q104168510 |