(3R,5R)-3-O-beta-D-mannosyl-3,5-dihydrodecanoic acid
| Internal ID | 47b3021b-4a71-4147-9796-e13530580290 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Rhamnolipids |
| IUPAC Name | (3R,5R)-5-hydroxy-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoic acid |
| SMILES (Canonical) | CCCCCC(CC(CC(=O)O)OC1C(C(C(C(O1)CO)O)O)O)O |
| SMILES (Isomeric) | CCCCC[C@H](C[C@H](CC(=O)O)O[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O |
| InChI | InChI=1S/C16H30O9/c1-2-3-4-5-9(18)6-10(7-12(19)20)24-16-15(23)14(22)13(21)11(8-17)25-16/h9-11,13-18,21-23H,2-8H2,1H3,(H,19,20)/t9-,10-,11-,13-,14+,15+,16-/m1/s1 |
| InChI Key | PTIFESOLWOSEEW-HBICXTKESA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C16H30O9 |
| Molecular Weight | 366.40 g/mol |
| Exact Mass | 366.18898253 g/mol |
| Topological Polar Surface Area (TPSA) | 157.00 Ų |
| XlogP | -0.40 |
| Atomic LogP (AlogP) | -1.02 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5466 | 54.66% |
| Caco-2 | - | 0.8735 | 87.35% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.8297 | 82.97% |
| OATP2B1 inhibitior | - | 0.8562 | 85.62% |
| OATP1B1 inhibitior | + | 0.8677 | 86.77% |
| OATP1B3 inhibitior | + | 0.9105 | 91.05% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8292 | 82.92% |
| BSEP inhibitior | - | 0.9595 | 95.95% |
| P-glycoprotein inhibitior | - | 0.8857 | 88.57% |
| P-glycoprotein substrate | - | 0.7984 | 79.84% |
| CYP3A4 substrate | + | 0.5807 | 58.07% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8894 | 88.94% |
| CYP3A4 inhibition | - | 0.7858 | 78.58% |
| CYP2C9 inhibition | - | 0.9040 | 90.40% |
| CYP2C19 inhibition | - | 0.8006 | 80.06% |
| CYP2D6 inhibition | - | 0.9205 | 92.05% |
| CYP1A2 inhibition | - | 0.8767 | 87.67% |
| CYP2C8 inhibition | - | 0.8735 | 87.35% |
| CYP inhibitory promiscuity | - | 0.9644 | 96.44% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.7802 | 78.02% |
| Eye corrosion | - | 0.9938 | 99.38% |
| Eye irritation | - | 0.8986 | 89.86% |
| Skin irritation | - | 0.7457 | 74.57% |
| Skin corrosion | - | 0.9618 | 96.18% |
| Ames mutagenesis | - | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5158 | 51.58% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.6466 | 64.66% |
| skin sensitisation | - | 0.8684 | 86.84% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | - | 0.8000 | 80.00% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.5090 | 50.90% |
| Acute Oral Toxicity (c) | III | 0.5347 | 53.47% |
| Estrogen receptor binding | - | 0.5000 | 50.00% |
| Androgen receptor binding | - | 0.5680 | 56.80% |
| Thyroid receptor binding | + | 0.5648 | 56.48% |
| Glucocorticoid receptor binding | + | 0.5679 | 56.79% |
| Aromatase binding | + | 0.6089 | 60.89% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.9101 | 91.01% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.6341 | 63.41% |
| Fish aquatic toxicity | + | 0.7508 | 75.08% |
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 | 98.58% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.90% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.05% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.14% | 91.11% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 93.00% | 93.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.85% | 97.25% |
| CHEMBL3776 | Q14790 | Caspase-8 | 89.65% | 97.06% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 89.41% | 92.50% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 89.32% | 97.29% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.03% | 96.47% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.25% | 96.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.22% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.52% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.39% | 95.89% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.64% | 96.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.42% | 94.73% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 82.61% | 92.08% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.31% | 96.61% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 81.81% | 96.00% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 81.72% | 82.50% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 81.41% | 92.86% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 80.00% | 100.00% |
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 | 102141976 |
| LOTUS | LTS0137519 |
| wikiData | Q77420448 |