(2S,4S,5S,6R,7S,8R)-4,5,6,7,8-pentahydroxy-2-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]nonanoic acid
| Internal ID | c0ecc3cf-59db-4b98-8666-5cd0b38528f9 |
| Taxonomy | Lipids and lipid-like molecules > Saccharolipids |
| IUPAC Name | (2S,4S,5S,6R,7S,8R)-4,5,6,7,8-pentahydroxy-2-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]nonanoic acid |
| SMILES (Canonical) | CC(C(C(C(C(CC(C(=O)O)OCC1C(C(C(C(O1)O)O)O)O)O)O)O)O)O |
| SMILES (Isomeric) | C[C@H]([C@@H]([C@H]([C@H]([C@H](C[C@@H](C(=O)O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O)O)O)O)O |
| InChI | InChI=1S/C15H28O13/c1-4(16)8(18)11(21)9(19)5(17)2-6(14(24)25)27-3-7-10(20)12(22)13(23)15(26)28-7/h4-13,15-23,26H,2-3H2,1H3,(H,24,25)/t4-,5+,6+,7-,8+,9+,10-,11-,12+,13-,15-/m1/s1 |
| InChI Key | KCRYZEAQGJXOJA-GELVDJTCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H28O13 |
| Molecular Weight | 416.37 g/mol |
| Exact Mass | 416.15299094 g/mol |
| Topological Polar Surface Area (TPSA) | 238.00 Ų |
| XlogP | -5.30 |
| Atomic LogP (AlogP) | -5.53 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 10 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of (2S,4S,5S,6R,7S,8R)-4,5,6,7,8-pentahydroxy-2-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]nonanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/1ab9d190-8633-11ee-95eb-0fe1ca34c701.jpg "2D Structure of (2S,4S,5S,6R,7S,8R)-4,5,6,7,8-pentahydroxy-2-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]nonanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.8332 | 83.32% |
| Caco-2 | - | 0.8903 | 89.03% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8366 | 83.66% |
| OATP2B1 inhibitior | - | 0.8539 | 85.39% |
| OATP1B1 inhibitior | + | 0.8567 | 85.67% |
| OATP1B3 inhibitior | + | 0.9398 | 93.98% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9741 | 97.41% |
| P-glycoprotein inhibitior | - | 0.8806 | 88.06% |
| P-glycoprotein substrate | - | 0.8935 | 89.35% |
| CYP3A4 substrate | + | 0.5253 | 52.53% |
| CYP2C9 substrate | - | 0.8054 | 80.54% |
| CYP2D6 substrate | - | 0.8794 | 87.94% |
| CYP3A4 inhibition | - | 0.9580 | 95.80% |
| CYP2C9 inhibition | - | 0.9708 | 97.08% |
| CYP2C19 inhibition | - | 0.9597 | 95.97% |
| CYP2D6 inhibition | - | 0.9457 | 94.57% |
| CYP1A2 inhibition | - | 0.9634 | 96.34% |
| CYP2C8 inhibition | - | 0.9175 | 91.75% |
| CYP inhibitory promiscuity | - | 0.9707 | 97.07% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.7319 | 73.19% |
| Eye corrosion | - | 0.9834 | 98.34% |
| Eye irritation | - | 0.9631 | 96.31% |
| Skin irritation | - | 0.8266 | 82.66% |
| Skin corrosion | - | 0.9379 | 93.79% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.6367 | 63.67% |
| Hepatotoxicity | - | 0.5875 | 58.75% |
| skin sensitisation | - | 0.9223 | 92.23% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | - | 0.6444 | 64.44% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.7717 | 77.17% |
| Acute Oral Toxicity (c) | III | 0.5519 | 55.19% |
| Estrogen receptor binding | - | 0.6390 | 63.90% |
| Androgen receptor binding | - | 0.7589 | 75.89% |
| Thyroid receptor binding | + | 0.5408 | 54.08% |
| Glucocorticoid receptor binding | - | 0.7063 | 70.63% |
| Aromatase binding | - | 0.5808 | 58.08% |
| PPAR gamma | - | 0.6562 | 65.62% |
| Honey bee toxicity | - | 0.8533 | 85.33% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.8100 | 81.00% |
| Fish aquatic toxicity | - | 0.6857 | 68.57% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.14% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.73% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.56% | 98.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.46% | 95.93% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.86% | 97.25% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 89.45% | 96.47% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.56% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.03% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.48% | 90.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.50% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.83% | 99.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.38% | 95.89% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.48% | 96.00% |
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 | 163193995 |
| LOTUS | LTS0113564 |
| wikiData | Q105138908 |