spiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,2'-7,7a-dihydro-1aH-naphtho[2,3-b]oxirene]-4',7'-diol
| Internal ID | 8c2bacaa-e8d4-496f-91e3-f374d27ecfed |
| Taxonomy | Benzenoids > Tetralins |
| IUPAC Name | spiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,2'-7,7a-dihydro-1aH-naphtho[2,3-b]oxirene]-4',7'-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H14O5/c21-11-7-8-12-13(9-11)20(19-18(23-19)17(12)22)24-14-5-1-3-10-4-2-6-15(25-20)16(10)14/h1-9,17-19,21-22H |
| InChI Key | WVZWQAVVNMSFEX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H14O5 |
| Molecular Weight | 334.30 g/mol |
| Exact Mass | 334.08412354 g/mol |
| Topological Polar Surface Area (TPSA) | 71.50 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 2.98 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of spiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,2'-7,7a-dihydro-1aH-naphtho[2,3-b]oxirene]-4',7'-diol](https://plantaedb.com/storage/docs/compounds/2023/11/91058470-8429-11ee-af64-4bd4c9322eec.jpg "2D Structure of spiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,2'-7,7a-dihydro-1aH-naphtho[2,3-b]oxirene]-4',7'-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8822 | 88.22% |
| Caco-2 | - | 0.5606 | 56.06% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6257 | 62.57% |
| OATP2B1 inhibitior | - | 0.7220 | 72.20% |
| OATP1B1 inhibitior | + | 0.8653 | 86.53% |
| OATP1B3 inhibitior | + | 0.9302 | 93.02% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.4842 | 48.42% |
| P-glycoprotein inhibitior | - | 0.6426 | 64.26% |
| P-glycoprotein substrate | - | 0.7504 | 75.04% |
| CYP3A4 substrate | + | 0.5367 | 53.67% |
| CYP2C9 substrate | - | 0.7965 | 79.65% |
| CYP2D6 substrate | - | 0.7343 | 73.43% |
| CYP3A4 inhibition | - | 0.8878 | 88.78% |
| CYP2C9 inhibition | - | 0.7513 | 75.13% |
| CYP2C19 inhibition | - | 0.6583 | 65.83% |
| CYP2D6 inhibition | - | 0.8739 | 87.39% |
| CYP1A2 inhibition | - | 0.8305 | 83.05% |
| CYP2C8 inhibition | + | 0.6546 | 65.46% |
| CYP inhibitory promiscuity | - | 0.8592 | 85.92% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6073 | 60.73% |
| Eye corrosion | - | 0.9818 | 98.18% |
| Eye irritation | + | 0.7960 | 79.60% |
| Skin irritation | + | 0.5186 | 51.86% |
| Skin corrosion | - | 0.9533 | 95.33% |
| Ames mutagenesis | + | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6919 | 69.19% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.7424 | 74.24% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.6378 | 63.78% |
| Acute Oral Toxicity (c) | II | 0.4380 | 43.80% |
| Estrogen receptor binding | + | 0.7288 | 72.88% |
| Androgen receptor binding | + | 0.7588 | 75.88% |
| Thyroid receptor binding | + | 0.7014 | 70.14% |
| Glucocorticoid receptor binding | + | 0.6339 | 63.39% |
| Aromatase binding | + | 0.7064 | 70.64% |
| PPAR gamma | + | 0.7999 | 79.99% |
| Honey bee toxicity | - | 0.8296 | 82.96% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.8531 | 85.31% |
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 | 98.45% | 91.11% |
| CHEMBL240 | Q12809 | HERG | 97.72% | 89.76% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.65% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.31% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.19% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.60% | 94.45% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 84.04% | 91.71% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 82.68% | 93.10% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.56% | 98.95% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 81.30% | 94.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.95% | 89.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.66% | 98.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.54% | 95.56% |
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 | 75033504 |
| LOTUS | LTS0193280 |
| wikiData | Q104200684 |