5,8-Dihydroxyspiro[11-oxatricyclo[6.2.1.04,9]undecane-10,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-3-one
| Internal ID | b642aeec-2ff6-4729-8c9b-fa1bc9792166 |
| Taxonomy | Benzenoids > Naphthalenes |
| IUPAC Name | 5,8-dihydroxyspiro[11-oxatricyclo[6.2.1.04,9]undecane-10,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H18O6/c21-11-7-8-19(23)18-17(11)12(22)9-15(26-19)20(18)24-13-5-1-3-10-4-2-6-14(25-20)16(10)13/h1-6,11,15,17-18,21,23H,7-9H2 |
| InChI Key | DPEHGHDGMHDDEP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H18O6 |
| Molecular Weight | 354.40 g/mol |
| Exact Mass | 354.11033829 g/mol |
| Topological Polar Surface Area (TPSA) | 85.20 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 1.75 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 5,8-Dihydroxyspiro[11-oxatricyclo[6.2.1.04,9]undecane-10,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/4e266730-8609-11ee-a64a-1930b1c7069c.jpg "2D Structure of 5,8-Dihydroxyspiro[11-oxatricyclo[6.2.1.04,9]undecane-10,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9017 | 90.17% |
| Caco-2 | - | 0.5985 | 59.85% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7955 | 79.55% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9225 | 92.25% |
| OATP1B3 inhibitior | + | 0.8771 | 87.71% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9071 | 90.71% |
| BSEP inhibitior | - | 0.5732 | 57.32% |
| P-glycoprotein inhibitior | - | 0.6995 | 69.95% |
| P-glycoprotein substrate | - | 0.7551 | 75.51% |
| CYP3A4 substrate | + | 0.5881 | 58.81% |
| CYP2C9 substrate | - | 0.8002 | 80.02% |
| CYP2D6 substrate | - | 0.8022 | 80.22% |
| CYP3A4 inhibition | - | 0.7495 | 74.95% |
| CYP2C9 inhibition | - | 0.8899 | 88.99% |
| CYP2C19 inhibition | - | 0.7186 | 71.86% |
| CYP2D6 inhibition | - | 0.8418 | 84.18% |
| CYP1A2 inhibition | - | 0.8333 | 83.33% |
| CYP2C8 inhibition | - | 0.7560 | 75.60% |
| CYP inhibitory promiscuity | - | 0.9623 | 96.23% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.4384 | 43.84% |
| Eye corrosion | - | 0.9857 | 98.57% |
| Eye irritation | - | 0.9043 | 90.43% |
| Skin irritation | - | 0.7129 | 71.29% |
| Skin corrosion | - | 0.9362 | 93.62% |
| Ames mutagenesis | + | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4178 | 41.78% |
| Micronuclear | - | 0.5600 | 56.00% |
| Hepatotoxicity | - | 0.5341 | 53.41% |
| skin sensitisation | - | 0.8335 | 83.35% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.8247 | 82.47% |
| Acute Oral Toxicity (c) | III | 0.3862 | 38.62% |
| Estrogen receptor binding | + | 0.8487 | 84.87% |
| Androgen receptor binding | + | 0.7246 | 72.46% |
| Thyroid receptor binding | + | 0.5399 | 53.99% |
| Glucocorticoid receptor binding | + | 0.6338 | 63.38% |
| Aromatase binding | + | 0.7103 | 71.03% |
| PPAR gamma | + | 0.7469 | 74.69% |
| Honey bee toxicity | - | 0.8725 | 87.25% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.7664 | 76.64% |
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 | 98.02% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.41% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.31% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.96% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.87% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.45% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.90% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.34% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.99% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.53% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.46% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.98% | 89.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.41% | 82.69% |
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 | 162926479 |
| LOTUS | LTS0253999 |
| wikiData | Q103818601 |