11-[3-[3-[3,4-Dihydroxy-6-methyl-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxypentadecanoic acid
| Internal ID | b7969a4d-85d8-45b4-8d00-0015dee6d8f1 |
| Taxonomy | Lipids and lipid-like molecules > Saccharolipids |
| IUPAC Name | 11-[3-[3-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxypentadecanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C39H70O20/c1-5-6-14-21(15-12-10-8-7-9-11-13-16-23(41)42)55-38-34(28(47)25(44)19(3)53-38)59-39-35(29(48)26(45)22(17-40)56-39)58-37-32(51)30(49)33(20(4)54-37)57-36-31(50)27(46)24(43)18(2)52-36/h18-22,24-40,43-51H,5-17H2,1-4H3,(H,41,42) |
| InChI Key | KALBJZVIHLVACU-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C39H70O20 |
| Molecular Weight | 859.00 g/mol |
| Exact Mass | 858.44604462 g/mol |
| Topological Polar Surface Area (TPSA) | 313.00 Ų |
| XlogP | -0.20 |
| Atomic LogP (AlogP) | -1.49 |
| H-Bond Acceptor | 19 |
| H-Bond Donor | 11 |
| Rotatable Bonds | 22 |
| There are no found synonyms. |
![2D Structure of 11-[3-[3-[3,4-Dihydroxy-6-methyl-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxypentadecanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/8563e260-836b-11ee-9c30-a9675cc12854.jpg "2D Structure of 11-[3-[3-[3,4-Dihydroxy-6-methyl-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxypentadecanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5842 | 58.42% |
| Caco-2 | - | 0.8758 | 87.58% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.8286 | 82.86% |
| Subcellular localzation | Mitochondria | 0.8254 | 82.54% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8598 | 85.98% |
| OATP1B3 inhibitior | + | 0.8623 | 86.23% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.5767 | 57.67% |
| P-glycoprotein inhibitior | + | 0.7016 | 70.16% |
| P-glycoprotein substrate | - | 0.6808 | 68.08% |
| CYP3A4 substrate | + | 0.6316 | 63.16% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8894 | 88.94% |
| CYP3A4 inhibition | - | 0.7490 | 74.90% |
| CYP2C9 inhibition | - | 0.9083 | 90.83% |
| CYP2C19 inhibition | - | 0.8887 | 88.87% |
| CYP2D6 inhibition | - | 0.9303 | 93.03% |
| CYP1A2 inhibition | - | 0.9113 | 91.13% |
| CYP2C8 inhibition | - | 0.7678 | 76.78% |
| CYP inhibitory promiscuity | - | 0.9594 | 95.94% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.7761 | 77.61% |
| Eye corrosion | - | 0.9920 | 99.20% |
| Eye irritation | - | 0.9086 | 90.86% |
| Skin irritation | - | 0.7916 | 79.16% |
| Skin corrosion | - | 0.9635 | 96.35% |
| Ames mutagenesis | - | 0.8900 | 89.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7482 | 74.82% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.7250 | 72.50% |
| skin sensitisation | - | 0.9234 | 92.34% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.6333 | 63.33% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.7848 | 78.48% |
| Acute Oral Toxicity (c) | III | 0.6086 | 60.86% |
| Estrogen receptor binding | + | 0.7784 | 77.84% |
| Androgen receptor binding | + | 0.5241 | 52.41% |
| Thyroid receptor binding | - | 0.5986 | 59.86% |
| Glucocorticoid receptor binding | - | 0.4688 | 46.88% |
| Aromatase binding | + | 0.6436 | 64.36% |
| PPAR gamma | + | 0.6512 | 65.12% |
| Honey bee toxicity | - | 0.8326 | 83.26% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5048 | 50.48% |
| Fish aquatic toxicity | + | 0.8289 | 82.89% |
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 |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.94% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.21% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.09% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.58% | 91.11% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 93.28% | 92.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 93.09% | 93.56% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 91.55% | 97.36% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 89.26% | 97.86% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.95% | 94.73% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 84.85% | 97.29% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.32% | 96.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 84.20% | 93.31% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 83.38% | 92.32% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.20% | 100.00% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 82.72% | 92.08% |
| CHEMBL203 | P00533 | Epidermal growth factor receptor erbB1 | 81.84% | 97.34% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.63% | 91.19% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.09% | 95.89% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.49% | 96.47% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.28% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.27% | 86.33% |
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 | 162820112 |
| LOTUS | LTS0180562 |
| wikiData | Q104170065 |