5-Chloro-2,10-dioxatricyclo[5.3.1.04,11]undecane-4,6,7-triol
| Internal ID | 827f5994-f1b1-4351-ba8b-79a3ae076032 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Iridoids and derivatives |
| IUPAC Name | 5-chloro-2,10-dioxatricyclo[5.3.1.04,11]undecane-4,6,7-triol |
| SMILES (Canonical) | C1COC2C3C1(C(C(C3(CO2)O)Cl)O)O |
| SMILES (Isomeric) | C1COC2C3C1(C(C(C3(CO2)O)Cl)O)O |
| InChI | InChI=1S/C9H13ClO5/c10-5-6(11)8(12)1-2-14-7-4(8)9(5,13)3-15-7/h4-7,11-13H,1-3H2 |
| InChI Key | NVZJTJSPSPQHCW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C9H13ClO5 |
| Molecular Weight | 236.65 g/mol |
| Exact Mass | 236.0451512 g/mol |
| Topological Polar Surface Area (TPSA) | 79.20 Ų |
| XlogP | -1.50 |
| Atomic LogP (AlogP) | -1.18 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 5-Chloro-2,10-dioxatricyclo[5.3.1.04,11]undecane-4,6,7-triol](https://plantaedb.com/storage/docs/compounds/2023/11/5-chloro-210-dioxatricyclo5310411undecane-467-triol.jpg "2D Structure of 5-Chloro-2,10-dioxatricyclo[5.3.1.04,11]undecane-4,6,7-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6000 | 60.00% |
| Caco-2 | - | 0.8379 | 83.79% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5917 | 59.17% |
| OATP2B1 inhibitior | - | 0.8560 | 85.60% |
| OATP1B1 inhibitior | + | 0.9457 | 94.57% |
| OATP1B3 inhibitior | + | 0.9431 | 94.31% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.9250 | 92.50% |
| P-glycoprotein inhibitior | - | 0.9581 | 95.81% |
| P-glycoprotein substrate | - | 0.9126 | 91.26% |
| CYP3A4 substrate | - | 0.5103 | 51.03% |
| CYP2C9 substrate | - | 0.8038 | 80.38% |
| CYP2D6 substrate | - | 0.7851 | 78.51% |
| CYP3A4 inhibition | - | 0.9854 | 98.54% |
| CYP2C9 inhibition | - | 0.9058 | 90.58% |
| CYP2C19 inhibition | - | 0.8582 | 85.82% |
| CYP2D6 inhibition | - | 0.8927 | 89.27% |
| CYP1A2 inhibition | - | 0.8630 | 86.30% |
| CYP2C8 inhibition | - | 0.8115 | 81.15% |
| CYP inhibitory promiscuity | - | 0.9741 | 97.41% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8138 | 81.38% |
| Carcinogenicity (trinary) | Non-required | 0.4463 | 44.63% |
| Eye corrosion | - | 0.9838 | 98.38% |
| Eye irritation | - | 0.9551 | 95.51% |
| Skin irritation | - | 0.7875 | 78.75% |
| Skin corrosion | - | 0.9275 | 92.75% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6659 | 66.59% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.5209 | 52.09% |
| skin sensitisation | - | 0.8807 | 88.07% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.5518 | 55.18% |
| Acute Oral Toxicity (c) | III | 0.4466 | 44.66% |
| Estrogen receptor binding | - | 0.6333 | 63.33% |
| Androgen receptor binding | - | 0.6042 | 60.42% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | - | 0.4786 | 47.86% |
| Aromatase binding | - | 0.8115 | 81.15% |
| PPAR gamma | - | 0.5796 | 57.96% |
| Honey bee toxicity | - | 0.6775 | 67.75% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.6300 | 63.00% |
| Fish aquatic toxicity | - | 0.6945 | 69.45% |
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 | 95.92% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.00% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.64% | 94.45% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 87.24% | 89.05% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.48% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.12% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.46% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.87% | 92.94% |
Below are displayed all the plants proven (via scientific papers) to contain this
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| PubChem | 163043099 |
| LOTUS | LTS0232360 |
| wikiData | Q105186493 |