D-glycero-alpha-D-manno-Heptose 1,7-bisphosphate
| Internal ID | a888e06d-d116-4610-bad3-bf372196be9b |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Monosaccharides > Monosaccharide phosphates |
| IUPAC Name | [(2R)-2-hydroxy-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-phosphonooxyoxan-2-yl]ethyl] dihydrogen phosphate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C7H16O13P2/c8-2(1-18-21(12,13)14)6-4(10)3(9)5(11)7(19-6)20-22(15,16)17/h2-11H,1H2,(H2,12,13,14)(H2,15,16,17)/t2-,3+,4+,5+,6-,7-/m1/s1 |
| InChI Key | LMTGTTLGDUACSJ-ZUHYCWGWSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C7H16O13P2 |
| Molecular Weight | 370.14 g/mol |
| Exact Mass | 370.00661456 g/mol |
| Topological Polar Surface Area (TPSA) | 224.00 Ų |
| XlogP | -5.40 |
| Atomic LogP (AlogP) | -3.63 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 6 |
| CHEBI:60205 |
| (5R)-5-[(1R)-1-hydroxy-2-(phosphonooxy)ethyl]-1-O-phosphono-alpha-D-lyxopyranose |
| D-alpha-D-heptose-1,7-bisphosphate |
| D-glycero-alpha-D-manno-heptose 1,7-PP |
| (5R)-5-((1R)-1-hydroxy-2-(phosphonooxy)ethyl)-1-O-phosphono-alpha-D-lyxopyranose |
| ((2R)-2-hydroxy-2-((2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-phosphonooxyoxan-2-yl)ethyl) dihydrogen phosphate |
| [(2R)-2-hydroxy-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-phosphonooxyoxan-2-yl]ethyl] dihydrogen phosphate |
| RefChem:130619 |
| C19879 |
| Q27127116 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9822 | 98.22% |
| Caco-2 | - | 0.9059 | 90.59% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.7452 | 74.52% |
| OATP2B1 inhibitior | - | 0.8574 | 85.74% |
| OATP1B1 inhibitior | + | 0.9605 | 96.05% |
| OATP1B3 inhibitior | + | 0.9409 | 94.09% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.9194 | 91.94% |
| P-glycoprotein inhibitior | - | 0.8554 | 85.54% |
| P-glycoprotein substrate | - | 0.9377 | 93.77% |
| CYP3A4 substrate | + | 0.5080 | 50.80% |
| CYP2C9 substrate | - | 0.8067 | 80.67% |
| CYP2D6 substrate | - | 0.8473 | 84.73% |
| CYP3A4 inhibition | - | 0.9738 | 97.38% |
| CYP2C9 inhibition | - | 0.9132 | 91.32% |
| CYP2C19 inhibition | - | 0.9059 | 90.59% |
| CYP2D6 inhibition | - | 0.9191 | 91.91% |
| CYP1A2 inhibition | - | 0.9271 | 92.71% |
| CYP2C8 inhibition | - | 0.9345 | 93.45% |
| CYP inhibitory promiscuity | - | 0.9906 | 99.06% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6161 | 61.61% |
| Eye corrosion | - | 0.9380 | 93.80% |
| Eye irritation | - | 0.9727 | 97.27% |
| Skin irritation | - | 0.7717 | 77.17% |
| Skin corrosion | - | 0.8210 | 82.10% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4298 | 42.98% |
| Micronuclear | + | 0.5818 | 58.18% |
| Hepatotoxicity | - | 0.6966 | 69.66% |
| skin sensitisation | - | 0.8673 | 86.73% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | - | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.6378 | 63.78% |
| Acute Oral Toxicity (c) | III | 0.5572 | 55.72% |
| Estrogen receptor binding | - | 0.6555 | 65.55% |
| Androgen receptor binding | - | 0.6337 | 63.37% |
| Thyroid receptor binding | + | 0.5234 | 52.34% |
| Glucocorticoid receptor binding | - | 0.6281 | 62.81% |
| Aromatase binding | + | 0.5545 | 55.45% |
| PPAR gamma | + | 0.6281 | 62.81% |
| Honey bee toxicity | + | 0.5463 | 54.63% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.8100 | 81.00% |
| Fish aquatic toxicity | - | 0.6465 | 64.65% |
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 |
|---|---|---|---|---|
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 95.89% | 97.29% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.02% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.96% | 96.09% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 91.19% | 94.01% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.70% | 85.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.76% | 94.73% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 85.72% | 91.71% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.97% | 97.25% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.88% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.61% | 91.11% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.47% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 46906052 |
| LOTUS | LTS0212652 |
| wikiData | Q27127116 |