[2-[2,4-Dihydroxy-6-(hydroxymethyl)phenyl]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl] 7-hydroxyhexadeca-2,4,8,10-tetraenoate
| Internal ID | b5367f3e-58bc-4c58-933e-a66a4ddd4b18 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Sophorolipids |
| IUPAC Name | [2-[2,4-dihydroxy-6-(hydroxymethyl)phenyl]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl] 7-hydroxyhexadeca-2,4,8,10-tetraenoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C41H60O20/c1-2-3-4-5-6-7-9-12-22(46)13-10-8-11-14-28(49)59-38-35(55)37(29-21(17-42)15-23(47)16-24(29)48)56-27(20-45)36(38)60-41-39(33(53)31(51)26(19-44)58-41)61-40-34(54)32(52)30(50)25(18-43)57-40/h6-12,14-16,22,25-27,30-48,50-55H,2-5,13,17-20H2,1H3 |
| InChI Key | DEPSCDXHCFJSQZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C41H60O20 |
| Molecular Weight | 872.90 g/mol |
| Exact Mass | 872.36779430 g/mol |
| Topological Polar Surface Area (TPSA) | 335.00 Ų |
| XlogP | -1.00 |
| Atomic LogP (AlogP) | -2.14 |
| H-Bond Acceptor | 20 |
| H-Bond Donor | 13 |
| Rotatable Bonds | 20 |
| There are no found synonyms. |
![2D Structure of [2-[2,4-Dihydroxy-6-(hydroxymethyl)phenyl]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl] 7-hydroxyhexadeca-2,4,8,10-tetraenoate](https://plantaedb.com/storage/docs/compounds/2023/11/c0ecde40-8550-11ee-bfec-27a82f85d4cc.jpg "2D Structure of [2-[2,4-Dihydroxy-6-(hydroxymethyl)phenyl]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl] 7-hydroxyhexadeca-2,4,8,10-tetraenoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7171 | 71.71% |
| Caco-2 | - | 0.8844 | 88.44% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.8714 | 87.14% |
| Subcellular localzation | Mitochondria | 0.8172 | 81.72% |
| OATP2B1 inhibitior | - | 0.8576 | 85.76% |
| OATP1B1 inhibitior | + | 0.7991 | 79.91% |
| OATP1B3 inhibitior | + | 0.9048 | 90.48% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9713 | 97.13% |
| P-glycoprotein inhibitior | + | 0.6738 | 67.38% |
| P-glycoprotein substrate | + | 0.5463 | 54.63% |
| CYP3A4 substrate | + | 0.7104 | 71.04% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8789 | 87.89% |
| CYP3A4 inhibition | - | 0.7609 | 76.09% |
| CYP2C9 inhibition | - | 0.8543 | 85.43% |
| CYP2C19 inhibition | - | 0.7965 | 79.65% |
| CYP2D6 inhibition | - | 0.8984 | 89.84% |
| CYP1A2 inhibition | - | 0.7651 | 76.51% |
| CYP2C8 inhibition | + | 0.7834 | 78.34% |
| CYP inhibitory promiscuity | - | 0.7657 | 76.57% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6890 | 68.90% |
| Eye corrosion | - | 0.9930 | 99.30% |
| Eye irritation | - | 0.9069 | 90.69% |
| Skin irritation | - | 0.7298 | 72.98% |
| Skin corrosion | - | 0.9482 | 94.82% |
| Ames mutagenesis | + | 0.5046 | 50.46% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8322 | 83.22% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | - | 0.7625 | 76.25% |
| skin sensitisation | - | 0.8286 | 82.86% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.9455 | 94.55% |
| Acute Oral Toxicity (c) | III | 0.6602 | 66.02% |
| Estrogen receptor binding | + | 0.8035 | 80.35% |
| Androgen receptor binding | + | 0.6560 | 65.60% |
| Thyroid receptor binding | - | 0.4924 | 49.24% |
| Glucocorticoid receptor binding | - | 0.5747 | 57.47% |
| Aromatase binding | - | 0.5206 | 52.06% |
| PPAR gamma | + | 0.7242 | 72.42% |
| Honey bee toxicity | - | 0.6988 | 69.88% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5153 | 51.53% |
| Fish aquatic toxicity | + | 0.9641 | 96.41% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.76% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.87% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.73% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.23% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.25% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.03% | 89.00% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 91.88% | 97.36% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.06% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.81% | 96.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 88.33% | 92.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.67% | 86.33% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 86.97% | 92.08% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 86.63% | 97.29% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.20% | 95.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.36% | 92.62% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.23% | 93.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.30% | 94.45% |
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 | 85150367 |
| LOTUS | LTS0152203 |
| wikiData | Q104166389 |