4,5-Dihydroxy-6-[2-hydroxy-3-(14-methylpentadecoxy)propoxy]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
| Internal ID | 9b67623b-e4e4-431c-8410-6409f92fb8f1 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides |
| IUPAC Name | 4,5-dihydroxy-6-[2-hydroxy-3-(14-methylpentadecoxy)propoxy]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid |
| SMILES (Canonical) | CC(C)CCCCCCCCCCCCCOCC(COC1C(C(C(C(O1)C(=O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)O |
| SMILES (Isomeric) | CC(C)CCCCCCCCCCCCCOCC(COC1C(C(C(C(O1)C(=O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)O |
| InChI | InChI=1S/C31H58O14/c1-19(2)14-12-10-8-6-4-3-5-7-9-11-13-15-41-17-20(33)18-42-30-26(38)24(36)27(28(45-30)29(39)40)44-31-25(37)23(35)22(34)21(16-32)43-31/h19-28,30-38H,3-18H2,1-2H3,(H,39,40) |
| InChI Key | PWFIVZRFOXSAGL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H58O14 |
| Molecular Weight | 654.80 g/mol |
| Exact Mass | 654.38265652 g/mol |
| Topological Polar Surface Area (TPSA) | 225.00 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 0.43 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 23 |
| There are no found synonyms. |
![2D Structure of 4,5-Dihydroxy-6-[2-hydroxy-3-(14-methylpentadecoxy)propoxy]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/9ec92370-8545-11ee-afda-7b4332e62efc.jpg "2D Structure of 4,5-Dihydroxy-6-[2-hydroxy-3-(14-methylpentadecoxy)propoxy]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6871 | 68.71% |
| Caco-2 | - | 0.8729 | 87.29% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.8571 | 85.71% |
| Subcellular localzation | Mitochondria | 0.8314 | 83.14% |
| OATP2B1 inhibitior | - | 0.5724 | 57.24% |
| OATP1B1 inhibitior | + | 0.8993 | 89.93% |
| OATP1B3 inhibitior | + | 0.8758 | 87.58% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.4680 | 46.80% |
| P-glycoprotein inhibitior | + | 0.5925 | 59.25% |
| P-glycoprotein substrate | - | 0.7564 | 75.64% |
| CYP3A4 substrate | + | 0.6337 | 63.37% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8939 | 89.39% |
| CYP3A4 inhibition | - | 0.8342 | 83.42% |
| CYP2C9 inhibition | - | 0.8879 | 88.79% |
| CYP2C19 inhibition | - | 0.9152 | 91.52% |
| CYP2D6 inhibition | - | 0.9290 | 92.90% |
| CYP1A2 inhibition | - | 0.9117 | 91.17% |
| CYP2C8 inhibition | - | 0.7564 | 75.64% |
| CYP inhibitory promiscuity | - | 0.9894 | 98.94% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.7417 | 74.17% |
| Eye corrosion | - | 0.9903 | 99.03% |
| Eye irritation | - | 0.8903 | 89.03% |
| Skin irritation | - | 0.8117 | 81.17% |
| Skin corrosion | - | 0.9684 | 96.84% |
| Ames mutagenesis | - | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6431 | 64.31% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.7809 | 78.09% |
| skin sensitisation | - | 0.8979 | 89.79% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.6667 | 66.67% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.7742 | 77.42% |
| Acute Oral Toxicity (c) | III | 0.6295 | 62.95% |
| Estrogen receptor binding | + | 0.7095 | 70.95% |
| Androgen receptor binding | + | 0.5210 | 52.10% |
| Thyroid receptor binding | - | 0.6506 | 65.06% |
| Glucocorticoid receptor binding | - | 0.6225 | 62.25% |
| Aromatase binding | + | 0.6196 | 61.96% |
| PPAR gamma | + | 0.5831 | 58.31% |
| Honey bee toxicity | - | 0.8271 | 82.71% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.7569 | 75.69% |
| Fish aquatic toxicity | + | 0.7322 | 73.22% |
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 | 96.55% | 96.09% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 96.43% | 97.29% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.69% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.15% | 98.95% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 92.50% | 96.47% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.19% | 93.56% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 90.58% | 98.10% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.38% | 91.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.77% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.54% | 94.73% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.82% | 92.50% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 86.80% | 89.67% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.33% | 95.89% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.71% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.20% | 94.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.18% | 100.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 83.13% | 93.31% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 81.01% | 97.86% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 80.91% | 100.00% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.83% | 97.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162816293 |
| LOTUS | LTS0086320 |
| wikiData | Q104195474 |