Sedoheptulose anhydride monohydrate
| Internal ID | 2b31aab5-86e2-407e-a593-f8d4bc70226c |
| Taxonomy | Organoheterocyclic compounds > Oxepanes |
| IUPAC Name | (1R,2S,3R,4S,5R)-5-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol;hydrate |
| SMILES (Canonical) | C1C2C(C(C(C(O1)(O2)CO)O)O)O.O |
| SMILES (Isomeric) | C1[C@@H]2[C@H]([C@H]([C@@H]([C@](O1)(O2)CO)O)O)O.O |
| InChI | InChI=1S/C7H12O6.H2O/c8-2-7-6(11)5(10)4(9)3(13-7)1-12-7;/h3-6,8-11H,1-2H2;1H2/t3-,4-,5-,6+,7-;/m1./s1 |
| InChI Key | TXADMKCMMLBFTL-CQJQEINESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C7H14O7 |
| Molecular Weight | 210.18 g/mol |
| Exact Mass | 210.07395278 g/mol |
| Topological Polar Surface Area (TPSA) | 100.00 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | -3.64 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 1 |
| 58266-81-2 |
| AKOS024319163 |
| B7D9656A-970A-4034-801E-AA7465E3007F |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9173 | 91.73% |
| Caco-2 | - | 0.9386 | 93.86% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6363 | 63.63% |
| OATP2B1 inhibitior | - | 0.8581 | 85.81% |
| OATP1B1 inhibitior | + | 0.9625 | 96.25% |
| OATP1B3 inhibitior | + | 0.9617 | 96.17% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9427 | 94.27% |
| P-glycoprotein inhibitior | - | 0.9815 | 98.15% |
| P-glycoprotein substrate | - | 0.9339 | 93.39% |
| CYP3A4 substrate | - | 0.6360 | 63.60% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8200 | 82.00% |
| CYP3A4 inhibition | - | 0.9780 | 97.80% |
| CYP2C9 inhibition | - | 0.9468 | 94.68% |
| CYP2C19 inhibition | - | 0.8770 | 87.70% |
| CYP2D6 inhibition | - | 0.9428 | 94.28% |
| CYP1A2 inhibition | - | 0.9439 | 94.39% |
| CYP2C8 inhibition | - | 0.9664 | 96.64% |
| CYP inhibitory promiscuity | - | 0.9793 | 97.93% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6476 | 64.76% |
| Eye corrosion | - | 0.9857 | 98.57% |
| Eye irritation | - | 0.9002 | 90.02% |
| Skin irritation | - | 0.8479 | 84.79% |
| Skin corrosion | - | 0.9530 | 95.30% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7077 | 70.77% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | - | 0.6050 | 60.50% |
| skin sensitisation | - | 0.9277 | 92.77% |
| Respiratory toxicity | - | 0.7333 | 73.33% |
| Reproductive toxicity | - | 0.7444 | 74.44% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | + | 0.4615 | 46.15% |
| Acute Oral Toxicity (c) | IV | 0.4570 | 45.70% |
| Estrogen receptor binding | - | 0.8975 | 89.75% |
| Androgen receptor binding | - | 0.8135 | 81.35% |
| Thyroid receptor binding | - | 0.6943 | 69.43% |
| Glucocorticoid receptor binding | - | 0.7147 | 71.47% |
| Aromatase binding | - | 0.8425 | 84.25% |
| PPAR gamma | - | 0.7850 | 78.50% |
| Honey bee toxicity | - | 0.7900 | 79.00% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | - | 0.6794 | 67.94% |
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 | 96.33% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.07% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.35% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.77% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.60% | 100.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.48% | 86.92% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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