[(2R,3S,4S,6S)-4-hydroxy-2-(2-hydroxypropyl)-6-[1,4,8-trihydroxy-13-[3-[(11E,15E,19E)-21-[(2S,3R,5R)-3-hydroxy-5-(2-methylidenepent-4-enyl)oxolan-2-yl]-3-methyl-17-methylidenehenicosa-11,15,19-trienyl]oxiran-2-yl]-6-oxo-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytridecyl]oxan-3-yl] hydrogen sulfate
| Internal ID | 190abac6-4b44-46a7-9e1e-4b8fae4cabe6 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides |
| IUPAC Name | [(2R,3S,4S,6S)-4-hydroxy-2-(2-hydroxypropyl)-6-[1,4,8-trihydroxy-13-[3-[(11E,15E,19E)-21-[(2S,3R,5R)-3-hydroxy-5-(2-methylidenepent-4-enyl)oxolan-2-yl]-3-methyl-17-methylidenehenicosa-11,15,19-trienyl]oxiran-2-yl]-6-oxo-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytridecyl]oxan-3-yl] hydrogen sulfate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C62H104O20S/c1-6-21-42(4)32-48-37-50(69)52(77-48)26-19-18-24-40(2)22-16-14-12-10-8-7-9-11-13-15-17-23-41(3)28-31-54-53(79-54)27-20-25-47(78-62-60(73)59(72)58(71)57(39-63)81-62)36-46(67)35-45(66)34-44(65)29-30-49(68)55-38-51(70)61(82-83(74,75)76)56(80-55)33-43(5)64/h6,8,10,16,18-19,22,41,43-44,46-65,67-73H,1-2,4,7,9,11-15,17,20-21,23-39H2,3,5H3,(H,74,75,76)/b10-8+,19-18+,22-16+/t41?,43?,44?,46?,47?,48-,49?,50-,51+,52+,53?,54?,55+,56-,57-,58-,59+,60-,61+,62-/m1/s1 |
| InChI Key | UISGSBNJWGIFPT-YWCOIJDHSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C62H104O20S |
| Molecular Weight | 1201.50 g/mol |
| Exact Mass | 1200.68416688 g/mol |
| Topological Polar Surface Area (TPSA) | 341.00 Ų |
| XlogP | 7.40 |
| Atomic LogP (AlogP) | 6.16 |
| H-Bond Acceptor | 19 |
| H-Bond Donor | 11 |
| Rotatable Bonds | 44 |
| There are no found synonyms. |
![2D Structure of [(2R,3S,4S,6S)-4-hydroxy-2-(2-hydroxypropyl)-6-[1,4,8-trihydroxy-13-[3-[(11E,15E,19E)-21-[(2S,3R,5R)-3-hydroxy-5-(2-methylidenepent-4-enyl)oxolan-2-yl]-3-methyl-17-methylidenehenicosa-11,15,19-trienyl]oxiran-2-yl]-6-oxo-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytridecyl]oxan-3-yl] hydrogen sulfate](https://plantaedb.com/storage/docs/compounds/2023/11/57519df0-8694-11ee-8a03-b17a40d1d905.jpg "2D Structure of [(2R,3S,4S,6S)-4-hydroxy-2-(2-hydroxypropyl)-6-[1,4,8-trihydroxy-13-[3-[(11E,15E,19E)-21-[(2S,3R,5R)-3-hydroxy-5-(2-methylidenepent-4-enyl)oxolan-2-yl]-3-methyl-17-methylidenehenicosa-11,15,19-trienyl]oxiran-2-yl]-6-oxo-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytridecyl]oxan-3-yl] hydrogen sulfate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6351 | 63.51% |
| Caco-2 | - | 0.8635 | 86.35% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.5897 | 58.97% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8103 | 81.03% |
| OATP1B3 inhibitior | + | 0.9361 | 93.61% |
| MATE1 inhibitior | - | 0.9612 | 96.12% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9585 | 95.85% |
| P-glycoprotein inhibitior | + | 0.7365 | 73.65% |
| P-glycoprotein substrate | + | 0.8073 | 80.73% |
| CYP3A4 substrate | + | 0.7532 | 75.32% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8691 | 86.91% |
| CYP3A4 inhibition | - | 0.6965 | 69.65% |
| CYP2C9 inhibition | - | 0.7295 | 72.95% |
| CYP2C19 inhibition | - | 0.6929 | 69.29% |
| CYP2D6 inhibition | - | 0.8614 | 86.14% |
| CYP1A2 inhibition | - | 0.7148 | 71.48% |
| CYP2C8 inhibition | + | 0.8115 | 81.15% |
| CYP inhibitory promiscuity | - | 0.9024 | 90.24% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.5800 | 58.00% |
| Carcinogenicity (trinary) | Non-required | 0.6017 | 60.17% |
| Eye corrosion | - | 0.9730 | 97.30% |
| Eye irritation | - | 0.9009 | 90.09% |
| Skin irritation | - | 0.7455 | 74.55% |
| Skin corrosion | - | 0.9008 | 90.08% |
| Ames mutagenesis | - | 0.5978 | 59.78% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8353 | 83.53% |
| Micronuclear | + | 0.5700 | 57.00% |
| Hepatotoxicity | - | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8192 | 81.92% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.7168 | 71.68% |
| Acute Oral Toxicity (c) | III | 0.5741 | 57.41% |
| Estrogen receptor binding | + | 0.8114 | 81.14% |
| Androgen receptor binding | + | 0.7293 | 72.93% |
| Thyroid receptor binding | + | 0.5339 | 53.39% |
| Glucocorticoid receptor binding | + | 0.6953 | 69.53% |
| Aromatase binding | + | 0.5657 | 56.57% |
| PPAR gamma | + | 0.7743 | 77.43% |
| Honey bee toxicity | - | 0.6110 | 61.10% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9934 | 99.34% |
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 |
|---|---|---|---|---|
| CHEMBL220 | P22303 | Acetylcholinesterase | 99.69% | 94.45% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 97.55% | 96.47% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 96.50% | 94.66% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.59% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.10% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.07% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 94.85% | 96.61% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 94.79% | 97.29% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 94.11% | 98.75% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 94.05% | 95.71% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.53% | 91.11% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 93.31% | 97.21% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 92.35% | 95.89% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.95% | 96.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.53% | 89.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 91.20% | 92.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.81% | 94.45% |
| CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 90.71% | 92.38% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.50% | 94.73% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.25% | 91.19% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 90.16% | 92.32% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 89.93% | 89.34% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.69% | 95.56% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 89.60% | 85.31% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.52% | 97.25% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.22% | 96.77% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 88.84% | 91.24% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.63% | 97.09% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 87.87% | 95.50% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 87.82% | 82.50% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 87.59% | 92.98% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.36% | 96.00% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 87.12% | 95.52% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 85.61% | 95.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.22% | 93.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.76% | 100.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.24% | 96.90% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 83.95% | 95.83% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.57% | 94.33% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 83.39% | 92.86% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 83.15% | 100.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.03% | 90.08% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 81.54% | 96.37% |
| CHEMBL4015 | P41597 | C-C chemokine receptor type 2 | 81.13% | 98.57% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.32% | 97.50% |
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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| PubChem | 101005032 |
| LOTUS | LTS0120816 |
| wikiData | Q105273555 |