(3S)-3-hydroxy-4-oxo-4-[[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]butanoic acid
| Internal ID | 46639b5e-6813-49a6-957e-ec65b3529a61 |
| Taxonomy | Lipids and lipid-like molecules > Saccharolipids |
| IUPAC Name | (3S)-3-hydroxy-4-oxo-4-[[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]butanoic acid |
| SMILES (Canonical) | C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)COC(=O)C(CC(=O)O)O)O)O)O)O |
| SMILES (Isomeric) | C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O)COC(=O)[C@H](CC(=O)O)O)O)O)O)O |
| InChI | InChI=1S/C16H26O15/c17-2-5-8(21)9(22)12(25)16(30-5)31-13-6(29-15(27)11(24)10(13)23)3-28-14(26)4(18)1-7(19)20/h4-6,8-13,15-18,21-25,27H,1-3H2,(H,19,20)/t4-,5+,6+,8+,9-,10+,11+,12+,13+,15-,16+/m0/s1 |
| InChI Key | QUNJSIGCJYJXGR-OULNASQRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H26O15 |
| Molecular Weight | 458.37 g/mol |
| Exact Mass | 458.12717012 g/mol |
| Topological Polar Surface Area (TPSA) | 253.00 Ų |
| XlogP | -5.30 |
| Atomic LogP (AlogP) | -6.01 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of (3S)-3-hydroxy-4-oxo-4-[[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]butanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/409a08b0-825f-11ee-a10f-31695938365e.jpg "2D Structure of (3S)-3-hydroxy-4-oxo-4-[[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]butanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9495 | 94.95% |
| Caco-2 | - | 0.9042 | 90.42% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.7208 | 72.08% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8749 | 87.49% |
| OATP1B3 inhibitior | + | 0.9423 | 94.23% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.8752 | 87.52% |
| P-glycoprotein inhibitior | - | 0.8514 | 85.14% |
| P-glycoprotein substrate | - | 0.9419 | 94.19% |
| CYP3A4 substrate | + | 0.5535 | 55.35% |
| CYP2C9 substrate | - | 0.8043 | 80.43% |
| CYP2D6 substrate | - | 0.8739 | 87.39% |
| CYP3A4 inhibition | - | 0.9395 | 93.95% |
| CYP2C9 inhibition | - | 0.9619 | 96.19% |
| CYP2C19 inhibition | - | 0.9532 | 95.32% |
| CYP2D6 inhibition | - | 0.9474 | 94.74% |
| CYP1A2 inhibition | - | 0.9692 | 96.92% |
| CYP2C8 inhibition | - | 0.8395 | 83.95% |
| CYP inhibitory promiscuity | - | 0.9836 | 98.36% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.7720 | 77.20% |
| Eye corrosion | - | 0.9916 | 99.16% |
| Eye irritation | - | 0.9148 | 91.48% |
| Skin irritation | - | 0.8923 | 89.23% |
| Skin corrosion | - | 0.9690 | 96.90% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4206 | 42.06% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.8018 | 80.18% |
| skin sensitisation | - | 0.9478 | 94.78% |
| Respiratory toxicity | - | 0.6667 | 66.67% |
| Reproductive toxicity | - | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.8078 | 80.78% |
| Acute Oral Toxicity (c) | IV | 0.5118 | 51.18% |
| Estrogen receptor binding | - | 0.5537 | 55.37% |
| Androgen receptor binding | - | 0.5357 | 53.57% |
| Thyroid receptor binding | - | 0.5489 | 54.89% |
| Glucocorticoid receptor binding | - | 0.6251 | 62.51% |
| Aromatase binding | + | 0.6350 | 63.50% |
| PPAR gamma | + | 0.5246 | 52.46% |
| Honey bee toxicity | - | 0.6304 | 63.04% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.7900 | 79.00% |
| Fish aquatic toxicity | - | 0.7228 | 72.28% |
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 | 94.26% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.00% | 91.11% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 90.83% | 86.92% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.72% | 96.61% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.71% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.79% | 98.95% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.53% | 92.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.12% | 96.00% |
| CHEMBL3776 | Q14790 | Caspase-8 | 84.10% | 97.06% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.70% | 96.47% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 83.65% | 92.78% |
| CHEMBL209 | P07477 | Trypsin I | 80.15% | 90.00% |
| PubChem | 162948563 |
| LOTUS | LTS0024203 |
| wikiData | Q105228285 |