octanoyl(-6)Hex(?1-2)[Hex(?1-6)]Hex-O-octanoyl
| Internal ID | 9894d9cf-561c-411c-b674-eb2b750235b3 |
| Taxonomy | Lipids and lipid-like molecules > Saccharolipids |
| IUPAC Name | [6-[4,5-dihydroxy-2-octanoyloxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl octanoate |
| SMILES (Canonical) | CCCCCCCC(=O)OCC1C(C(C(C(O1)OC2C(C(C(OC2OC(=O)CCCCCCC)COC3C(C(C(C(O3)CO)O)O)O)O)O)O)O)O |
| SMILES (Isomeric) | CCCCCCCC(=O)OCC1C(C(C(C(O1)OC2C(C(C(OC2OC(=O)CCCCCCC)COC3C(C(C(C(O3)CO)O)O)O)O)O)O)O)O |
| InChI | InChI=1S/C34H60O18/c1-3-5-7-9-11-13-21(36)46-16-19-24(39)27(42)30(45)33(49-19)52-31-28(43)25(40)20(50-34(31)51-22(37)14-12-10-8-6-4-2)17-47-32-29(44)26(41)23(38)18(15-35)48-32/h18-20,23-35,38-45H,3-17H2,1-2H3 |
| InChI Key | PBQNNOWXXBNMLW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H60O18 |
| Molecular Weight | 756.80 g/mol |
| Exact Mass | 756.37796506 g/mol |
| Topological Polar Surface Area (TPSA) | 281.00 Ų |
| XlogP | 0.30 |
| There are no found synonyms. |
![2D Structure of octanoyl(-6)Hex(?1-2)[Hex(?1-6)]Hex-O-octanoyl](https://plantaedb.com/storage/docs/compounds/2023/11/octanoyl-6hex1-2hex1-6hex-o-octanoyl.jpg "2D Structure of octanoyl(-6)Hex(?1-2)[Hex(?1-6)]Hex-O-octanoyl")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.24% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.91% | 99.17% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 96.49% | 92.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.63% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.74% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.16% | 98.95% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 93.00% | 85.94% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 91.62% | 97.29% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 91.42% | 92.08% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 89.72% | 98.03% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.70% | 97.79% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 88.43% | 92.86% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 87.78% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.32% | 94.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.32% | 94.73% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 86.26% | 82.50% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.16% | 96.61% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 85.99% | 91.81% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.76% | 95.50% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.26% | 96.47% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.03% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.28% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.05% | 86.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.55% | 96.95% |
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.
| Morinda citrifolia |
| PubChem | 162845700 |
| LOTUS | LTS0234515 |
| wikiData | Q105205359 |