Kankanol
| Internal ID | ecf1a80b-90f4-440d-b9c6-a5a8420c48e9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Iridoids and derivatives |
| IUPAC Name | (1S,4S,5R,7R,9R,11S)-9-chloro-2,10-dioxatricyclo[5.3.1.04,11]undecane-4,5-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H13ClO4/c10-6-2-4-1-5(11)9(12)3-13-8(14-6)7(4)9/h4-8,11-12H,1-3H2/t4-,5-,6+,7-,8+,9+/m1/s1 |
| InChI Key | XNCBYWDPTVQQQZ-ZLSXHNQQSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C9H13ClO4 |
| Molecular Weight | 220.65 g/mol |
| Exact Mass | 220.0502366 g/mol |
| Topological Polar Surface Area (TPSA) | 58.90 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | 0.06 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| (1S,4S,5R,7R,9R,11S)-9-chloro-2,10-dioxatricyclo[5.3.1.04,11]undecane-4,5-diol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8700 | 87.00% |
| Caco-2 | - | 0.7064 | 70.64% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6203 | 62.03% |
| OATP2B1 inhibitior | - | 0.8545 | 85.45% |
| OATP1B1 inhibitior | + | 0.9463 | 94.63% |
| OATP1B3 inhibitior | + | 0.9408 | 94.08% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.9316 | 93.16% |
| P-glycoprotein inhibitior | - | 0.9712 | 97.12% |
| P-glycoprotein substrate | - | 0.8250 | 82.50% |
| CYP3A4 substrate | + | 0.5282 | 52.82% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8105 | 81.05% |
| CYP3A4 inhibition | - | 0.9778 | 97.78% |
| CYP2C9 inhibition | - | 0.9163 | 91.63% |
| CYP2C19 inhibition | - | 0.8408 | 84.08% |
| CYP2D6 inhibition | - | 0.8938 | 89.38% |
| CYP1A2 inhibition | - | 0.8590 | 85.90% |
| CYP2C8 inhibition | - | 0.8817 | 88.17% |
| CYP inhibitory promiscuity | - | 0.9765 | 97.65% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8238 | 82.38% |
| Carcinogenicity (trinary) | Non-required | 0.4701 | 47.01% |
| Eye corrosion | - | 0.9830 | 98.30% |
| Eye irritation | - | 0.8679 | 86.79% |
| Skin irritation | - | 0.7689 | 76.89% |
| Skin corrosion | - | 0.9233 | 92.33% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6824 | 68.24% |
| Micronuclear | - | 0.6741 | 67.41% |
| Hepatotoxicity | + | 0.5074 | 50.74% |
| skin sensitisation | - | 0.8705 | 87.05% |
| Respiratory toxicity | - | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.6499 | 64.99% |
| Acute Oral Toxicity (c) | III | 0.4221 | 42.21% |
| Estrogen receptor binding | - | 0.5863 | 58.63% |
| Androgen receptor binding | - | 0.6565 | 65.65% |
| Thyroid receptor binding | - | 0.5579 | 55.79% |
| Glucocorticoid receptor binding | + | 0.5410 | 54.10% |
| Aromatase binding | - | 0.7752 | 77.52% |
| PPAR gamma | - | 0.7152 | 71.52% |
| Honey bee toxicity | - | 0.5220 | 52.20% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.7057 | 70.57% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.86% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.02% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.74% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.69% | 97.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.82% | 96.77% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 85.81% | 95.58% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.19% | 92.94% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.39% | 94.45% |
| CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 81.11% | 92.38% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.94% | 97.79% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 80.60% | 88.42% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 11492263 |
| LOTUS | LTS0220424 |
| wikiData | Q105331558 |