Rhamnolipid R-1
| Internal ID | 4a50afcc-ddf1-420f-8116-21abc85502c3 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Rhamnolipids |
| IUPAC Name | 3-[3-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxydecanoyloxy]decanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H58O13/c1-5-7-9-11-13-15-21(17-23(33)34)43-24(35)18-22(16-14-12-10-8-6-2)44-32-30(28(39)26(37)20(4)42-32)45-31-29(40)27(38)25(36)19(3)41-31/h19-22,25-32,36-40H,5-18H2,1-4H3,(H,33,34) |
| InChI Key | FCBUKWWQSZQDDI-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C32H58O13 |
| Molecular Weight | 650.80 g/mol |
| Exact Mass | 650.38774190 g/mol |
| Topological Polar Surface Area (TPSA) | 202.00 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 2.55 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 21 |
| NSC-178265 |
| Rhamnolipid R 1 |
| SCHEMBL374171 |
| CHEMBL1999658 |
| R-1 |
| 3-((3-((4,5-dihydroxy-6-methyl-3-((3,4,5-trihydroxy-6-methyltetrahydro-2h-pyran-2-yl)oxy)tetrahydro-2h-pyran-2yl)oxy)decanoyl)oxy)decanoic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6283 | 62.83% |
| Caco-2 | - | 0.8637 | 86.37% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.7755 | 77.55% |
| OATP2B1 inhibitior | - | 0.5732 | 57.32% |
| OATP1B1 inhibitior | + | 0.8871 | 88.71% |
| OATP1B3 inhibitior | + | 0.8158 | 81.58% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.5103 | 51.03% |
| P-glycoprotein inhibitior | - | 0.4364 | 43.64% |
| P-glycoprotein substrate | - | 0.5689 | 56.89% |
| CYP3A4 substrate | + | 0.6280 | 62.80% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8949 | 89.49% |
| CYP3A4 inhibition | + | 0.5075 | 50.75% |
| CYP2C9 inhibition | - | 0.9081 | 90.81% |
| CYP2C19 inhibition | - | 0.8420 | 84.20% |
| CYP2D6 inhibition | - | 0.9247 | 92.47% |
| CYP1A2 inhibition | - | 0.9338 | 93.38% |
| CYP2C8 inhibition | - | 0.7087 | 70.87% |
| CYP inhibitory promiscuity | - | 0.9700 | 97.00% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.7577 | 75.77% |
| Eye corrosion | - | 0.9888 | 98.88% |
| Eye irritation | - | 0.9080 | 90.80% |
| Skin irritation | - | 0.6700 | 67.00% |
| Skin corrosion | - | 0.9263 | 92.63% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5170 | 51.70% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.6342 | 63.42% |
| skin sensitisation | - | 0.9086 | 90.86% |
| Respiratory toxicity | - | 0.6333 | 63.33% |
| Reproductive toxicity | - | 0.5222 | 52.22% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.4920 | 49.20% |
| Acute Oral Toxicity (c) | III | 0.5926 | 59.26% |
| Estrogen receptor binding | + | 0.7264 | 72.64% |
| Androgen receptor binding | + | 0.5237 | 52.37% |
| Thyroid receptor binding | - | 0.6464 | 64.64% |
| Glucocorticoid receptor binding | - | 0.5638 | 56.38% |
| Aromatase binding | + | 0.5785 | 57.85% |
| PPAR gamma | + | 0.5257 | 52.57% |
| Honey bee toxicity | - | 0.8736 | 87.36% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.6924 | 69.24% |
| Fish aquatic toxicity | + | 0.9374 | 93.74% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.04% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.42% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.46% | 96.09% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 92.64% | 92.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.34% | 93.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.91% | 91.11% |
| CHEMBL3776 | Q14790 | Caspase-8 | 90.68% | 97.06% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 90.29% | 92.08% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 86.48% | 97.29% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.29% | 94.73% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.59% | 95.89% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.53% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.14% | 86.33% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 84.40% | 97.36% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.71% | 100.00% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 82.35% | 97.86% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 82.27% | 83.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.92% | 89.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.38% | 96.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.37% | 97.21% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 425975 |
| LOTUS | LTS0248502 |
| wikiData | Q104993065 |