[3-[3-[4,5-Dihydroxy-3-(pentadecanoylamino)-6-[[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-pentadecanoyloxypropyl] pentadecanoate
| Internal ID | 7a97e6d8-e6da-4a50-9dd1-030cc4329f83 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Amino sugars > Acylaminosugars |
| IUPAC Name | [3-[3-[4,5-dihydroxy-3-(pentadecanoylamino)-6-[[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-pentadecanoyloxypropyl] pentadecanoate |
| SMILES (Canonical) | CCCCCCCCCCCCCCC(=O)NC1C(C(C(OC1OC2C(C(C(OC2OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC)CO)O)O)COC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O)O)O)O |
| SMILES (Isomeric) | CCCCCCCCCCCCCCC(=O)NC1C(C(C(OC1OC2C(C(C(OC2OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC)CO)O)O)COC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O)O)O)O |
| InChI | InChI=1S/C72H133NO25/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-54(76)73-57-62(83)60(81)52(47-92-71-67(88)64(85)61(82)53(97-71)48-91-70-66(87)63(84)58(79)50(43-74)94-70)96-69(57)98-68-65(86)59(80)51(44-75)95-72(68)90-46-49(93-56(78)42-39-36-33-30-27-24-21-18-15-12-9-6-3)45-89-55(77)41-38-35-32-29-26-23-20-17-14-11-8-5-2/h49-53,57-72,74-75,79-88H,4-48H2,1-3H3,(H,73,76) |
| InChI Key | XNGQGXKXJGVOCC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C72H133NO25 |
| Molecular Weight | 1412.80 g/mol |
| Exact Mass | 1411.91666873 g/mol |
| Topological Polar Surface Area (TPSA) | 398.00 Ų |
| XlogP | 12.30 |
| Atomic LogP (AlogP) | 6.13 |
| H-Bond Acceptor | 25 |
| H-Bond Donor | 13 |
| Rotatable Bonds | 56 |
| There are no found synonyms. |
![2D Structure of [3-[3-[4,5-Dihydroxy-3-(pentadecanoylamino)-6-[[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-pentadecanoyloxypropyl] pentadecanoate](https://plantaedb.com/storage/docs/compounds/2023/11/d7996660-8582-11ee-9613-3d52b1d064aa.jpg "2D Structure of [3-[3-[4,5-Dihydroxy-3-(pentadecanoylamino)-6-[[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-pentadecanoyloxypropyl] pentadecanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.8815 | 88.15% |
| Caco-2 | - | 0.8615 | 86.15% |
| Blood Brain Barrier | - | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.8286 | 82.86% |
| Subcellular localzation | Mitochondria | 0.6714 | 67.14% |
| OATP2B1 inhibitior | - | 0.7251 | 72.51% |
| OATP1B1 inhibitior | + | 0.8170 | 81.70% |
| OATP1B3 inhibitior | + | 0.8952 | 89.52% |
| MATE1 inhibitior | - | 0.9412 | 94.12% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9490 | 94.90% |
| P-glycoprotein inhibitior | + | 0.7362 | 73.62% |
| P-glycoprotein substrate | - | 0.5055 | 50.55% |
| CYP3A4 substrate | + | 0.6692 | 66.92% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8794 | 87.94% |
| CYP3A4 inhibition | - | 0.5767 | 57.67% |
| CYP2C9 inhibition | - | 0.9341 | 93.41% |
| CYP2C19 inhibition | - | 0.9337 | 93.37% |
| CYP2D6 inhibition | - | 0.9177 | 91.77% |
| CYP1A2 inhibition | - | 0.9538 | 95.38% |
| CYP2C8 inhibition | + | 0.5185 | 51.85% |
| CYP inhibitory promiscuity | - | 0.8955 | 89.55% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6529 | 65.29% |
| Eye corrosion | - | 0.9896 | 98.96% |
| Eye irritation | - | 0.8986 | 89.86% |
| Skin irritation | - | 0.7896 | 78.96% |
| Skin corrosion | - | 0.9525 | 95.25% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7798 | 77.98% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | - | 0.6521 | 65.21% |
| skin sensitisation | - | 0.9022 | 90.22% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | + | 0.6585 | 65.85% |
| Acute Oral Toxicity (c) | III | 0.6860 | 68.60% |
| Estrogen receptor binding | + | 0.8133 | 81.33% |
| Androgen receptor binding | + | 0.5757 | 57.57% |
| Thyroid receptor binding | - | 0.5138 | 51.38% |
| Glucocorticoid receptor binding | + | 0.6366 | 63.66% |
| Aromatase binding | + | 0.5869 | 58.69% |
| PPAR gamma | + | 0.7413 | 74.13% |
| Honey bee toxicity | - | 0.7971 | 79.71% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6884 | 68.84% |
| Fish aquatic toxicity | + | 0.6601 | 66.01% |
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 | 98.89% | 99.17% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 98.06% | 92.50% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.50% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.19% | 91.11% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 95.65% | 98.03% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.58% | 98.95% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 92.26% | 85.94% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 91.21% | 96.61% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.94% | 94.73% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 89.42% | 92.86% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 89.41% | 97.29% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 89.08% | 83.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 88.84% | 95.17% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 88.71% | 94.33% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.32% | 97.79% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 86.84% | 92.08% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.36% | 96.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.15% | 95.50% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 85.41% | 96.90% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.10% | 91.19% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.96% | 96.47% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.63% | 93.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.44% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.74% | 96.95% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 83.09% | 94.45% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.83% | 95.93% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 81.48% | 82.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.46% | 97.25% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 81.44% | 95.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.34% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.13% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162981995 |
| LOTUS | LTS0272445 |
| wikiData | Q104201161 |