(2S,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3S,4S,5S)-2,4,5,6-tetrahydroxyhexan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
| Internal ID | d4b9bf2b-a281-4bc5-9dc4-5748a6a60a03 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides |
| IUPAC Name | (2S,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3S,4S,5S)-2,4,5,6-tetrahydroxyhexan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H42O21/c1-5(28)17(9(30)6(29)2-25)42-23-15(36)12(33)18(8(4-27)41-23)43-24-16(37)13(34)19(20(45-24)21(38)39)44-22-14(35)11(32)10(31)7(3-26)40-22/h5-20,22-37H,2-4H2,1H3,(H,38,39)/t5-,6-,7+,8+,9-,10+,11-,12+,13+,14+,15+,16+,17-,18+,19-,20-,22-,23-,24+/m0/s1 |
| InChI Key | NMLYLMUTQIOVJB-BQESXCCDSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H42O21 |
| Molecular Weight | 666.60 g/mol |
| Exact Mass | 666.22185834 g/mol |
| Topological Polar Surface Area (TPSA) | 356.00 Ų |
| XlogP | -8.20 |
| Atomic LogP (AlogP) | -8.99 |
| H-Bond Acceptor | 20 |
| H-Bond Donor | 14 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
![2D Structure of (2S,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3S,4S,5S)-2,4,5,6-tetrahydroxyhexan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/6f7af9b0-856c-11ee-9f46-cf80e5036931.jpg "2D Structure of (2S,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3S,4S,5S)-2,4,5,6-tetrahydroxyhexan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9279 | 92.79% |
| Caco-2 | - | 0.9010 | 90.10% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.8857 | 88.57% |
| Subcellular localzation | Mitochondria | 0.7462 | 74.62% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8871 | 88.71% |
| OATP1B3 inhibitior | + | 0.9512 | 95.12% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9280 | 92.80% |
| P-glycoprotein inhibitior | - | 0.5495 | 54.95% |
| P-glycoprotein substrate | - | 0.8453 | 84.53% |
| CYP3A4 substrate | + | 0.5754 | 57.54% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8958 | 89.58% |
| CYP3A4 inhibition | - | 0.9661 | 96.61% |
| CYP2C9 inhibition | - | 0.9703 | 97.03% |
| CYP2C19 inhibition | - | 0.9705 | 97.05% |
| CYP2D6 inhibition | - | 0.9522 | 95.22% |
| CYP1A2 inhibition | - | 0.9676 | 96.76% |
| CYP2C8 inhibition | - | 0.8409 | 84.09% |
| CYP inhibitory promiscuity | - | 0.9485 | 94.85% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.7290 | 72.90% |
| Eye corrosion | - | 0.9926 | 99.26% |
| Eye irritation | - | 0.9215 | 92.15% |
| Skin irritation | - | 0.8788 | 87.88% |
| Skin corrosion | - | 0.9616 | 96.16% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7617 | 76.17% |
| Micronuclear | - | 0.7641 | 76.41% |
| Hepatotoxicity | - | 0.7500 | 75.00% |
| skin sensitisation | - | 0.9497 | 94.97% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | - | 0.6556 | 65.56% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.8160 | 81.60% |
| Acute Oral Toxicity (c) | III | 0.4796 | 47.96% |
| Estrogen receptor binding | + | 0.7142 | 71.42% |
| Androgen receptor binding | + | 0.5396 | 53.96% |
| Thyroid receptor binding | - | 0.5514 | 55.14% |
| Glucocorticoid receptor binding | - | 0.6483 | 64.83% |
| Aromatase binding | + | 0.5583 | 55.83% |
| PPAR gamma | + | 0.5260 | 52.60% |
| Honey bee toxicity | - | 0.7486 | 74.86% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.8700 | 87.00% |
| Fish aquatic toxicity | - | 0.8753 | 87.53% |
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 | 95.22% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.65% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.62% | 85.14% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 89.44% | 96.47% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.38% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.45% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.85% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.25% | 94.73% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 85.13% | 97.29% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.77% | 96.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.70% | 86.92% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.90% | 95.89% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.30% | 91.24% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.07% | 94.33% |
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 | 162842789 |
| LOTUS | LTS0274792 |
| wikiData | Q105181859 |