[(2R,3R,4S,5R,6S)-4-butanoyloxy-5-[(2S,3S,4R,5S,6S)-4-butanoyloxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(10R)-2-oxononadecan-10-yl]oxyoxan-3-yl]oxy-2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] butanoate
| Internal ID | b4762e0e-32f0-4a77-87e4-d4ed225ee06f |
| Taxonomy | Lipids and lipid-like molecules > Saccharolipids |
| IUPAC Name | [(2R,3R,4S,5R,6S)-4-butanoyloxy-5-[(2S,3S,4R,5S,6S)-4-butanoyloxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(10R)-2-oxononadecan-10-yl]oxyoxan-3-yl]oxy-2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] butanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C55H96O23/c1-8-12-13-14-15-18-21-27-34(28-22-19-16-17-20-26-31(5)57)71-54-49(44(65)42(63)35(29-56)72-54)77-55-51(78-53-46(67)48(41(62)33(7)70-53)75-38(59)24-10-3)50(76-39(60)25-11-4)47(74-37(58)23-9-2)36(73-55)30-68-52-45(66)43(64)40(61)32(6)69-52/h32-36,40-56,61-67H,8-30H2,1-7H3/t32-,33+,34-,35-,36-,40+,41+,42-,43+,44+,45+,46+,47-,48-,49-,50+,51-,52-,53+,54-,55+/m1/s1 |
| InChI Key | UPKCWUQFRPJDKU-OZMDDMCZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C55H96O23 |
| Molecular Weight | 1125.30 g/mol |
| Exact Mass | 1124.63423931 g/mol |
| Topological Polar Surface Area (TPSA) | 332.00 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 3.21 |
| H-Bond Acceptor | 23 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 35 |
| There are no found synonyms. |
![2D Structure of [(2R,3R,4S,5R,6S)-4-butanoyloxy-5-[(2S,3S,4R,5S,6S)-4-butanoyloxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(10R)-2-oxononadecan-10-yl]oxyoxan-3-yl]oxy-2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] butanoate](https://plantaedb.com/storage/docs/compounds/2023/11/a4d178c0-85be-11ee-b487-d14f7b7f39f1.jpg "2D Structure of [(2R,3R,4S,5R,6S)-4-butanoyloxy-5-[(2S,3S,4R,5S,6S)-4-butanoyloxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(10R)-2-oxononadecan-10-yl]oxyoxan-3-yl]oxy-2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] butanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7800 | 78.00% |
| Caco-2 | - | 0.8653 | 86.53% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.8585 | 85.85% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8477 | 84.77% |
| OATP1B3 inhibitior | + | 0.8605 | 86.05% |
| MATE1 inhibitior | - | 0.9612 | 96.12% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.9315 | 93.15% |
| P-glycoprotein inhibitior | + | 0.7329 | 73.29% |
| P-glycoprotein substrate | + | 0.6073 | 60.73% |
| CYP3A4 substrate | + | 0.6914 | 69.14% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8869 | 88.69% |
| CYP3A4 inhibition | - | 0.6586 | 65.86% |
| CYP2C9 inhibition | - | 0.8863 | 88.63% |
| CYP2C19 inhibition | - | 0.8314 | 83.14% |
| CYP2D6 inhibition | - | 0.9328 | 93.28% |
| CYP1A2 inhibition | - | 0.8927 | 89.27% |
| CYP2C8 inhibition | + | 0.5187 | 51.87% |
| CYP inhibitory promiscuity | - | 0.9610 | 96.10% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.7252 | 72.52% |
| Eye corrosion | - | 0.9914 | 99.14% |
| Eye irritation | - | 0.9004 | 90.04% |
| Skin irritation | - | 0.8212 | 82.12% |
| Skin corrosion | - | 0.9658 | 96.58% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7104 | 71.04% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.6250 | 62.50% |
| skin sensitisation | - | 0.9476 | 94.76% |
| Respiratory toxicity | - | 0.7556 | 75.56% |
| Reproductive toxicity | - | 0.7111 | 71.11% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.6770 | 67.70% |
| Acute Oral Toxicity (c) | III | 0.6023 | 60.23% |
| Estrogen receptor binding | + | 0.8269 | 82.69% |
| Androgen receptor binding | + | 0.5229 | 52.29% |
| Thyroid receptor binding | - | 0.5254 | 52.54% |
| Glucocorticoid receptor binding | + | 0.7138 | 71.38% |
| Aromatase binding | + | 0.6200 | 62.00% |
| PPAR gamma | + | 0.7235 | 72.35% |
| Honey bee toxicity | - | 0.7272 | 72.72% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.6309 | 63.09% |
| Fish aquatic toxicity | + | 0.9094 | 90.94% |
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 | 98.04% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.97% | 91.11% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 97.16% | 92.50% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.65% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.91% | 98.95% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 92.93% | 97.36% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 92.88% | 97.29% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 92.06% | 85.94% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.68% | 93.56% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.59% | 97.79% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.88% | 94.73% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 88.83% | 92.86% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.74% | 89.00% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 88.37% | 92.08% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 88.05% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.55% | 96.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 87.45% | 95.50% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 86.97% | 93.31% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 86.84% | 83.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 86.57% | 98.03% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 86.40% | 82.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.56% | 94.33% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 84.92% | 91.81% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.42% | 96.47% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.24% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.66% | 86.33% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.95% | 98.75% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.83% | 91.49% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 82.41% | 94.80% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 82.15% | 92.32% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.73% | 95.89% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.45% | 90.08% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.35% | 96.90% |
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 | 11593330 |
| LOTUS | LTS0051242 |
| wikiData | Q105276839 |