[(2S,3S,4S,6R)-6-[(2S,5R)-5-[(4S,6S,17S,19E,21S,23E,27E)-32-[(2S,3S)-3-[3-[[(2S,3S)-3-but-3-enyloxiran-2-yl]methyl]but-3-enyl]oxiran-2-yl]-4-hydroxy-17,21-dimethyl-2,10-dioxo-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxydotriaconta-19,23,27-trienyl]oxolan-2-yl]-4-hydroxy-2-[(2S)-2-hydroxypropyl]oxan-3-yl] hydrogen sulfate
| Internal ID | 5ad26885-104c-491b-b697-6f60c5ad7aed |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides |
| IUPAC Name | [(2S,3S,4S,6R)-6-[(2S,5R)-5-[(4S,6S,17S,19E,21S,23E,27E)-32-[(2S,3S)-3-[3-[[(2S,3S)-3-but-3-enyloxiran-2-yl]methyl]but-3-enyl]oxiran-2-yl]-4-hydroxy-17,21-dimethyl-2,10-dioxo-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxydotriaconta-19,23,27-trienyl]oxolan-2-yl]-4-hydroxy-2-[(2S)-2-hydroxypropyl]oxan-3-yl] hydrogen sulfate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C71H118O24S/c1-6-7-30-55-58(91-55)36-46(4)32-34-56-54(90-56)31-20-14-12-10-8-9-11-13-17-23-44(2)25-21-26-45(3)24-18-15-16-19-27-48(74)28-22-29-51(89-71-68(83)66(81)64(79)62(94-71)43-87-70-67(82)65(80)63(78)61(42-72)93-70)39-49(75)38-50(76)40-52-33-35-57(88-52)59-41-53(77)69(95-96(84,85)86)60(92-59)37-47(5)73/h6,8,10,13,17,21,25,44-45,47,49,51-73,75,77-83H,1,4,7,9,11-12,14-16,18-20,22-24,26-43H2,2-3,5H3,(H,84,85,86)/b10-8+,17-13+,25-21+/t44-,45-,47-,49+,51-,52+,53-,54-,55-,56-,57-,58-,59+,60-,61+,62+,63+,64+,65-,66-,67+,68+,69-,70+,71+/m0/s1 |
| InChI Key | SPWWTKVCQOETFN-OWWDDAIDSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C71H118O24S |
| Molecular Weight | 1387.70 g/mol |
| Exact Mass | 1386.77337580 g/mol |
| Topological Polar Surface Area (TPSA) | 389.00 Ų |
| XlogP | 6.10 |
| Atomic LogP (AlogP) | 6.49 |
| H-Bond Acceptor | 23 |
| H-Bond Donor | 11 |
| Rotatable Bonds | 49 |
| There are no found synonyms. |
![2D Structure of [(2S,3S,4S,6R)-6-[(2S,5R)-5-[(4S,6S,17S,19E,21S,23E,27E)-32-[(2S,3S)-3-[3-[[(2S,3S)-3-but-3-enyloxiran-2-yl]methyl]but-3-enyl]oxiran-2-yl]-4-hydroxy-17,21-dimethyl-2,10-dioxo-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxydotriaconta-19,23,27-trienyl]oxolan-2-yl]-4-hydroxy-2-[(2S)-2-hydroxypropyl]oxan-3-yl] hydrogen sulfate](https://plantaedb.com/storage/docs/compounds/2023/11/colopsinol-d.jpg "2D Structure of [(2S,3S,4S,6R)-6-[(2S,5R)-5-[(4S,6S,17S,19E,21S,23E,27E)-32-[(2S,3S)-3-[3-[[(2S,3S)-3-but-3-enyloxiran-2-yl]methyl]but-3-enyl]oxiran-2-yl]-4-hydroxy-17,21-dimethyl-2,10-dioxo-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxydotriaconta-19,23,27-trienyl]oxolan-2-yl]-4-hydroxy-2-[(2S)-2-hydroxypropyl]oxan-3-yl] hydrogen sulfate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6676 | 66.76% |
| Caco-2 | - | 0.8614 | 86.14% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.5731 | 57.31% |
| OATP2B1 inhibitior | - | 0.8659 | 86.59% |
| OATP1B1 inhibitior | + | 0.8042 | 80.42% |
| OATP1B3 inhibitior | + | 0.9362 | 93.62% |
| MATE1 inhibitior | - | 0.9612 | 96.12% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9915 | 99.15% |
| P-glycoprotein inhibitior | + | 0.7418 | 74.18% |
| P-glycoprotein substrate | + | 0.8143 | 81.43% |
| CYP3A4 substrate | + | 0.7560 | 75.60% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8670 | 86.70% |
| CYP3A4 inhibition | - | 0.5895 | 58.95% |
| CYP2C9 inhibition | - | 0.7170 | 71.70% |
| CYP2C19 inhibition | - | 0.6717 | 67.17% |
| CYP2D6 inhibition | - | 0.8600 | 86.00% |
| CYP1A2 inhibition | - | 0.7084 | 70.84% |
| CYP2C8 inhibition | + | 0.8245 | 82.45% |
| CYP inhibitory promiscuity | - | 0.8808 | 88.08% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.5700 | 57.00% |
| Carcinogenicity (trinary) | Non-required | 0.5881 | 58.81% |
| Eye corrosion | - | 0.9756 | 97.56% |
| Eye irritation | - | 0.8989 | 89.89% |
| Skin irritation | - | 0.7484 | 74.84% |
| Skin corrosion | - | 0.9065 | 90.65% |
| Ames mutagenesis | - | 0.6673 | 66.73% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8289 | 82.89% |
| Micronuclear | + | 0.5900 | 59.00% |
| Hepatotoxicity | - | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8262 | 82.62% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.7677 | 76.77% |
| Acute Oral Toxicity (c) | III | 0.5680 | 56.80% |
| Estrogen receptor binding | + | 0.8086 | 80.86% |
| Androgen receptor binding | + | 0.7326 | 73.26% |
| Thyroid receptor binding | + | 0.6066 | 60.66% |
| Glucocorticoid receptor binding | + | 0.7365 | 73.65% |
| Aromatase binding | + | 0.5345 | 53.45% |
| PPAR gamma | + | 0.8115 | 81.15% |
| Honey bee toxicity | - | 0.6072 | 60.72% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5769 | 57.69% |
| Fish aquatic toxicity | + | 0.9931 | 99.31% |
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 | 99.95% | 94.45% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 98.25% | 96.47% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.71% | 96.09% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 97.42% | 94.66% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 96.14% | 92.50% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 96.13% | 95.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.09% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.95% | 99.17% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 94.15% | 95.50% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 94.05% | 85.94% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 93.63% | 96.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 93.36% | 96.38% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 93.35% | 91.19% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 93.25% | 97.47% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 93.15% | 92.32% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 92.50% | 98.75% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 92.42% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.41% | 94.45% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 90.05% | 95.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 90.00% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.99% | 93.56% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 89.94% | 95.83% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.65% | 91.11% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 89.23% | 93.10% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 89.14% | 92.98% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 89.01% | 97.21% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.82% | 97.09% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 88.81% | 93.18% |
| CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 88.81% | 92.38% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 88.58% | 97.29% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.06% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.81% | 95.56% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 87.67% | 94.33% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.56% | 93.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.47% | 100.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 87.12% | 96.90% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.40% | 96.77% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 86.17% | 92.97% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 84.50% | 98.10% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.15% | 90.08% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 84.09% | 100.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.98% | 91.49% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.86% | 94.73% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.01% | 96.95% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 82.65% | 82.38% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 82.14% | 94.80% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.88% | 100.00% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 81.40% | 82.50% |
| CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 80.86% | 99.00% |
| CHEMBL4015 | P41597 | C-C chemokine receptor type 2 | 80.66% | 98.57% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 80.60% | 96.37% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 80.31% | 98.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.17% | 89.00% |
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.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 163106012 |
| LOTUS | LTS0272753 |
| wikiData | Q105257663 |