[(2S,3S,4R,5S,6S)-2-[(2S,3R,4S,5R,6R)-5-acetyloxy-4-butanoyloxy-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(10R)-2-oxononadecan-10-yl]oxyoxan-3-yl]oxy-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] butanoate
| Internal ID | 59d3fc4d-7033-43da-86e5-44786f689b6f |
| Taxonomy | Lipids and lipid-like molecules > Saccharolipids |
| IUPAC Name | [(2S,3S,4R,5S,6S)-2-[(2S,3R,4S,5R,6R)-5-acetyloxy-4-butanoyloxy-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(10R)-2-oxononadecan-10-yl]oxyoxan-3-yl]oxy-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] butanoate |
| SMILES (Canonical) | CCCCCCCCCC(CCCCCCCC(=O)C)OC1C(C(C(C(O1)CO)O)O)OC2C(C(C(C(O2)COC3C(C(C(C(O3)C)O)O)O)OC(=O)C)OC(=O)CCC)OC4C(C(C(C(O4)C)O)OC(=O)CCC)O |
| SMILES (Isomeric) | CCCCCCCCC[C@H](CCCCCCCC(=O)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@H]([C@H]([C@H]([C@H](O3)C)O)O)O)OC(=O)C)OC(=O)CCC)O[C@H]4[C@H]([C@@H]([C@H]([C@@H](O4)C)O)OC(=O)CCC)O |
| InChI | InChI=1S/C53H92O23/c1-8-11-12-13-14-17-20-25-33(26-21-18-15-16-19-24-29(4)55)70-52-47(42(63)40(61)34(27-54)71-52)75-53-49(76-51-44(65)46(39(60)31(6)68-51)73-36(57)22-9-2)48(74-37(58)23-10-3)45(69-32(7)56)35(72-53)28-66-50-43(64)41(62)38(59)30(5)67-50/h30-31,33-35,38-54,59-65H,8-28H2,1-7H3/t30-,31+,33-,34-,35-,38+,39+,40-,41+,42+,43+,44+,45-,46-,47-,48+,49-,50-,51+,52-,53+/m1/s1 |
| InChI Key | WGSORSIHSOZMCR-LEDAKDNBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C53H92O23 |
| Molecular Weight | 1097.30 g/mol |
| Exact Mass | 1096.60293918 g/mol |
| Topological Polar Surface Area (TPSA) | 332.00 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 2.43 |
| H-Bond Acceptor | 23 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 33 |
| There are no found synonyms. |
![2D Structure of [(2S,3S,4R,5S,6S)-2-[(2S,3R,4S,5R,6R)-5-acetyloxy-4-butanoyloxy-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(10R)-2-oxononadecan-10-yl]oxyoxan-3-yl]oxy-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] butanoate](https://plantaedb.com/storage/docs/compounds/2023/11/d62ee400-8562-11ee-a54f-af06b4b94c05.jpg "2D Structure of [(2S,3S,4R,5S,6S)-2-[(2S,3R,4S,5R,6R)-5-acetyloxy-4-butanoyloxy-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(10R)-2-oxononadecan-10-yl]oxyoxan-3-yl]oxy-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] butanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7800 | 78.00% |
| Caco-2 | - | 0.8656 | 86.56% |
| 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 | + | 0.8417 | 84.17% |
| OATP1B3 inhibitior | + | 0.8605 | 86.05% |
| MATE1 inhibitior | - | 0.9612 | 96.12% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.9165 | 91.65% |
| P-glycoprotein inhibitior | + | 0.7348 | 73.48% |
| P-glycoprotein substrate | + | 0.6188 | 61.88% |
| CYP3A4 substrate | + | 0.7001 | 70.01% |
| 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 | + | 0.5485 | 54.85% |
| 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 | - | 0.9005 | 90.05% |
| Skin irritation | - | 0.8212 | 82.12% |
| Skin corrosion | - | 0.9658 | 96.58% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6992 | 69.92% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.6000 | 60.00% |
| 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 | - | 0.6317 | 63.17% |
| Acute Oral Toxicity (c) | III | 0.6023 | 60.23% |
| Estrogen receptor binding | + | 0.8357 | 83.57% |
| Androgen receptor binding | + | 0.5237 | 52.37% |
| Thyroid receptor binding | - | 0.5373 | 53.73% |
| Glucocorticoid receptor binding | + | 0.7104 | 71.04% |
| Aromatase binding | + | 0.6168 | 61.68% |
| PPAR gamma | + | 0.7328 | 73.28% |
| Honey bee toxicity | - | 0.7184 | 71.84% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.6409 | 64.09% |
| 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 | 97.70% | 91.11% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 97.07% | 92.50% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.91% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.42% | 98.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 93.96% | 97.29% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 92.54% | 97.36% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 92.01% | 85.94% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 90.76% | 92.86% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.55% | 94.73% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.49% | 97.79% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.47% | 93.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.74% | 89.00% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 88.11% | 92.08% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 88.05% | 100.00% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 87.64% | 82.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.55% | 96.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.98% | 95.50% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 86.15% | 83.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.56% | 94.33% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 85.55% | 93.31% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 84.99% | 98.03% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 84.92% | 91.81% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.66% | 100.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 84.62% | 94.80% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.21% | 86.33% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.18% | 96.47% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.73% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.87% | 94.45% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.63% | 90.08% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 82.15% | 92.32% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.00% | 98.75% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.35% | 96.90% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.20% | 91.49% |
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 | 11528192 |
| LOTUS | LTS0109220 |
| wikiData | Q105304865 |