3-Chloro-10-hydroxyspiro[11-oxatricyclo[4.4.1.01,6]undec-3-ene-5,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-2,7-dione
| Internal ID | 9c6f3eee-cc16-4a59-84d7-a458fedd6e2c |
| Taxonomy | Benzenoids > Naphthalenes |
| IUPAC Name | 3-chloro-10-hydroxyspiro[11-oxatricyclo[4.4.1.01,6]undec-3-ene-5,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-2,7-dione |
| SMILES (Canonical) | C1CC(=O)C23C4(C=C(C(=O)C2(C1O)O3)Cl)OC5=CC=CC6=C5C(=CC=C6)O4 |
| SMILES (Isomeric) | C1CC(=O)C23C4(C=C(C(=O)C2(C1O)O3)Cl)OC5=CC=CC6=C5C(=CC=C6)O4 |
| InChI | InChI=1S/C20H13ClO6/c21-11-9-18(20-15(23)8-7-14(22)19(20,27-20)17(11)24)25-12-5-1-3-10-4-2-6-13(26-18)16(10)12/h1-6,9,14,22H,7-8H2 |
| InChI Key | KDRDVNRYLTWNLC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H13ClO6 |
| Molecular Weight | 384.80 g/mol |
| Exact Mass | 384.0400658 g/mol |
| Topological Polar Surface Area (TPSA) | 85.40 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 2.24 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 3-Chloro-10-hydroxyspiro[11-oxatricyclo[4.4.1.01,6]undec-3-ene-5,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-2,7-dione](https://plantaedb.com/storage/docs/compounds/2023/11/b643eab0-849a-11ee-a445-d5e8d9d2461c.jpg "2D Structure of 3-Chloro-10-hydroxyspiro[11-oxatricyclo[4.4.1.01,6]undec-3-ene-5,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-2,7-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9743 | 97.43% |
| Caco-2 | - | 0.7615 | 76.15% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.5922 | 59.22% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9378 | 93.78% |
| OATP1B3 inhibitior | + | 0.9254 | 92.54% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.5556 | 55.56% |
| P-glycoprotein inhibitior | - | 0.6713 | 67.13% |
| P-glycoprotein substrate | - | 0.8952 | 89.52% |
| CYP3A4 substrate | + | 0.6120 | 61.20% |
| CYP2C9 substrate | - | 0.8006 | 80.06% |
| CYP2D6 substrate | - | 0.8050 | 80.50% |
| CYP3A4 inhibition | - | 0.7566 | 75.66% |
| CYP2C9 inhibition | - | 0.8251 | 82.51% |
| CYP2C19 inhibition | - | 0.8295 | 82.95% |
| CYP2D6 inhibition | - | 0.8876 | 88.76% |
| CYP1A2 inhibition | - | 0.8781 | 87.81% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.9533 | 95.33% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8538 | 85.38% |
| Carcinogenicity (trinary) | Danger | 0.5838 | 58.38% |
| Eye corrosion | - | 0.9823 | 98.23% |
| Eye irritation | - | 0.8747 | 87.47% |
| Skin irritation | - | 0.6686 | 66.86% |
| Skin corrosion | - | 0.9152 | 91.52% |
| Ames mutagenesis | + | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5933 | 59.33% |
| Micronuclear | - | 0.5041 | 50.41% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.7381 | 73.81% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.7016 | 70.16% |
| Acute Oral Toxicity (c) | III | 0.4312 | 43.12% |
| Estrogen receptor binding | + | 0.8131 | 81.31% |
| Androgen receptor binding | + | 0.6940 | 69.40% |
| Thyroid receptor binding | + | 0.5157 | 51.57% |
| Glucocorticoid receptor binding | + | 0.7528 | 75.28% |
| Aromatase binding | + | 0.6955 | 69.55% |
| PPAR gamma | + | 0.7913 | 79.13% |
| Honey bee toxicity | - | 0.8791 | 87.91% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9669 | 96.69% |
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 | 98.36% | 91.11% |
| CHEMBL240 | Q12809 | HERG | 96.24% | 89.76% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.22% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.46% | 97.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.78% | 91.49% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.54% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.97% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.65% | 94.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.80% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.62% | 96.77% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.53% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.39% | 95.89% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.80% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.14% | 96.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.66% | 92.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.61% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163036487 |
| LOTUS | LTS0161839 |
| wikiData | Q104170191 |