1-deoxy-D-altro-heptulose 7-phosphate
| Internal ID | 0a86837b-8885-4417-b58f-e13686eeaa22 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Monosaccharides > Monosaccharide phosphates |
| IUPAC Name | [(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-oxoheptyl] dihydrogen phosphate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C7H15O9P/c1-3(8)5(10)7(12)6(11)4(9)2-16-17(13,14)15/h4-7,9-12H,2H2,1H3,(H2,13,14,15)/t4-,5-,6-,7+/m1/s1 |
| InChI Key | QIIZYFWCULOBMW-GBNDHIKLSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C7H15O9P |
| Molecular Weight | 274.16 g/mol |
| Exact Mass | 274.04536905 g/mol |
| Topological Polar Surface Area (TPSA) | 165.00 Ų |
| XlogP | -4.30 |
| Atomic LogP (AlogP) | -2.87 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 7 |
| CHEBI:16421 |
| 1-deoxy-D-altro-heptulose 7-(dihydrogen phosphate) |
| ((2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-oxoheptyl) dihydrogen phosphate |
| [(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-oxoheptyl] dihydrogen phosphate |
| RefChem:75587 |
| 1-deoxy-7-O-phosphono-D-altro-hept-2-ulose |
| SCHEMBL31540129 |
| C04359 |
| Q27101894 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9320 | 93.20% |
| Caco-2 | - | 0.9316 | 93.16% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.8489 | 84.89% |
| OATP2B1 inhibitior | - | 0.8539 | 85.39% |
| OATP1B1 inhibitior | + | 0.9534 | 95.34% |
| OATP1B3 inhibitior | + | 0.9450 | 94.50% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9561 | 95.61% |
| P-glycoprotein inhibitior | - | 0.9581 | 95.81% |
| P-glycoprotein substrate | - | 0.9054 | 90.54% |
| CYP3A4 substrate | - | 0.5581 | 55.81% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8093 | 80.93% |
| CYP3A4 inhibition | - | 0.9487 | 94.87% |
| CYP2C9 inhibition | - | 0.9055 | 90.55% |
| CYP2C19 inhibition | - | 0.9000 | 90.00% |
| CYP2D6 inhibition | - | 0.9107 | 91.07% |
| CYP1A2 inhibition | - | 0.9162 | 91.62% |
| CYP2C8 inhibition | - | 0.9775 | 97.75% |
| CYP inhibitory promiscuity | - | 0.9799 | 97.99% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.7811 | 78.11% |
| Carcinogenicity (trinary) | Non-required | 0.6388 | 63.88% |
| Eye corrosion | + | 0.5461 | 54.61% |
| Eye irritation | - | 0.9841 | 98.41% |
| Skin irritation | - | 0.7247 | 72.47% |
| Skin corrosion | - | 0.5352 | 53.52% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6345 | 63.45% |
| Micronuclear | + | 0.5500 | 55.00% |
| Hepatotoxicity | + | 0.5577 | 55.77% |
| skin sensitisation | - | 0.8615 | 86.15% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | - | 0.7608 | 76.08% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.6916 | 69.16% |
| Acute Oral Toxicity (c) | III | 0.5978 | 59.78% |
| Estrogen receptor binding | + | 0.5319 | 53.19% |
| Androgen receptor binding | - | 0.6620 | 66.20% |
| Thyroid receptor binding | + | 0.5225 | 52.25% |
| Glucocorticoid receptor binding | - | 0.5957 | 59.57% |
| Aromatase binding | - | 0.7657 | 76.57% |
| PPAR gamma | - | 0.7288 | 72.88% |
| Honey bee toxicity | - | 0.6209 | 62.09% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.7800 | 78.00% |
| Fish aquatic toxicity | - | 0.6556 | 65.56% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.32% | 96.09% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 95.98% | 97.29% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 89.22% | 94.01% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 85.48% | 95.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.28% | 85.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.20% | 94.73% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.98% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.74% | 99.17% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.66% | 98.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.91% | 98.95% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.58% | 94.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 15942876 |
| LOTUS | LTS0104693 |
| wikiData | Q27101894 |