myo-Inositol, cyclic 1,2-(hydrogen phosphate)
| Internal ID | a6fb2c0f-aace-460e-8786-487da26adb47 |
| Taxonomy | Organic acids and derivatives > Organic phosphoric acids and derivatives |
| IUPAC Name | (3aS,4R,5S,6S,7R,7aR)-2-hydroxy-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaphosphole-4,5,6,7-tetrol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C6H11O8P/c7-1-2(8)4(10)6-5(3(1)9)13-15(11,12)14-6/h1-10H,(H,11,12)/t1-,2-,3+,4+,5-,6+/m0/s1 |
| InChI Key | SXHMVNXROAUURW-FTYOSCRSSA-N |
| Popularity | 37 references in papers |
| Molecular Formula | C6H11O8P |
| Molecular Weight | 242.12 g/mol |
| Exact Mass | 242.01915430 g/mol |
| Topological Polar Surface Area (TPSA) | 137.00 Ų |
| XlogP | -3.80 |
| Atomic LogP (AlogP) | -2.67 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 0 |
| inositol cyclic phosphate |
| myo-Inositol 1,2-cyclic phosphate |
| 43119-57-9 |
| D-myo-inositol 1,2-cyclic phosphate |
| Inositol 1,2-cyclic phosphate |
| Inositol cyclic-1,2-monophosphate |
| CHEBI:18426 |
| (3aS,4R,5S,6S,7R,7aR)-2-hydroxy-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaphosphole-4,5,6,7-tetrol |
| Epitope ID:140425 |
| 1D-myo-inositol 1,2-(hydrogen phosphate) |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5867 | 58.67% |
| Caco-2 | - | 0.9346 | 93.46% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.5234 | 52.34% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9561 | 95.61% |
| OATP1B3 inhibitior | + | 0.9535 | 95.35% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9771 | 97.71% |
| P-glycoprotein inhibitior | - | 0.9429 | 94.29% |
| P-glycoprotein substrate | - | 0.9734 | 97.34% |
| CYP3A4 substrate | - | 0.6502 | 65.02% |
| CYP2C9 substrate | - | 0.8075 | 80.75% |
| CYP2D6 substrate | - | 0.7711 | 77.11% |
| CYP3A4 inhibition | - | 0.9061 | 90.61% |
| CYP2C9 inhibition | - | 0.8751 | 87.51% |
| CYP2C19 inhibition | - | 0.8296 | 82.96% |
| CYP2D6 inhibition | - | 0.9031 | 90.31% |
| CYP1A2 inhibition | - | 0.7691 | 76.91% |
| CYP2C8 inhibition | - | 0.9846 | 98.46% |
| CYP inhibitory promiscuity | - | 0.8986 | 89.86% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8308 | 83.08% |
| Carcinogenicity (trinary) | Non-required | 0.5234 | 52.34% |
| Eye corrosion | - | 0.8747 | 87.47% |
| Eye irritation | - | 0.9664 | 96.64% |
| Skin irritation | - | 0.6339 | 63.39% |
| Skin corrosion | - | 0.8067 | 80.67% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6700 | 67.00% |
| Micronuclear | + | 0.6159 | 61.59% |
| Hepatotoxicity | - | 0.6302 | 63.02% |
| skin sensitisation | - | 0.8109 | 81.09% |
| Respiratory toxicity | - | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.5333 | 53.33% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.6967 | 69.67% |
| Acute Oral Toxicity (c) | III | 0.5377 | 53.77% |
| Estrogen receptor binding | - | 0.6639 | 66.39% |
| Androgen receptor binding | - | 0.7195 | 71.95% |
| Thyroid receptor binding | - | 0.4899 | 48.99% |
| Glucocorticoid receptor binding | - | 0.6124 | 61.24% |
| Aromatase binding | - | 0.5532 | 55.32% |
| PPAR gamma | - | 0.6808 | 68.08% |
| Honey bee toxicity | - | 0.6193 | 61.93% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | - | 0.4748 | 47.48% |
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 | 86.83% | 91.11% |
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 | 122331 |
| LOTUS | LTS0210547 |
| wikiData | Q27103070 |