[(2R,3R,4S,5R,6S)-4-butanoyloxy-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(10R)-2-oxononadecan-10-yl]oxyoxan-3-yl]oxy-5-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] butanoate
| Internal ID | 3894eb9b-33f0-4d94-80f7-0121e38f6e15 |
| Taxonomy | Lipids and lipid-like molecules > Saccharolipids |
| IUPAC Name | [(2R,3R,4S,5R,6S)-4-butanoyloxy-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(10R)-2-oxononadecan-10-yl]oxyoxan-3-yl]oxy-5-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-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)CCC)OC(=O)CCC)OC4C(C(C(C(O4)C)O)O)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)CCC)OC(=O)CCC)O[C@H]4[C@H]([C@@H]([C@H]([C@@H](O4)C)O)O)O |
| InChI | InChI=1S/C51H90O22/c1-7-10-11-12-13-16-19-24-31(25-20-17-14-15-18-23-28(4)53)67-50-45(41(61)38(58)32(26-52)68-50)72-51-47(73-49-43(63)40(60)37(57)30(6)66-49)46(71-35(55)22-9-3)44(70-34(54)21-8-2)33(69-51)27-64-48-42(62)39(59)36(56)29(5)65-48/h29-33,36-52,56-63H,7-27H2,1-6H3/t29-,30+,31-,32-,33-,36+,37+,38-,39+,40-,41+,42+,43+,44-,45-,46+,47-,48-,49+,50-,51+/m1/s1 |
| InChI Key | HMMLFRBQPRRQSQ-NLKXDBGWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C51H90O22 |
| Molecular Weight | 1055.20 g/mol |
| Exact Mass | 1054.59237449 g/mol |
| Topological Polar Surface Area (TPSA) | 326.00 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 1.86 |
| H-Bond Acceptor | 22 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 32 |
| There are no found synonyms. |
![2D Structure of [(2R,3R,4S,5R,6S)-4-butanoyloxy-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(10R)-2-oxononadecan-10-yl]oxyoxan-3-yl]oxy-5-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] butanoate](https://plantaedb.com/storage/docs/compounds/2023/11/5756d8a0-8716-11ee-a33b-ffe25cb1e2c3.jpg "2D Structure of [(2R,3R,4S,5R,6S)-4-butanoyloxy-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(10R)-2-oxononadecan-10-yl]oxyoxan-3-yl]oxy-5-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-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 | - | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.8585 | 85.85% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8516 | 85.16% |
| OATP1B3 inhibitior | + | 0.8605 | 86.05% |
| MATE1 inhibitior | - | 0.9612 | 96.12% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.9196 | 91.96% |
| P-glycoprotein inhibitior | + | 0.7257 | 72.57% |
| P-glycoprotein substrate | + | 0.5721 | 57.21% |
| CYP3A4 substrate | + | 0.6855 | 68.55% |
| 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 | + | 0.4732 | 47.32% |
| 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 | - | 0.9009 | 90.09% |
| Skin irritation | - | 0.8212 | 82.12% |
| Skin corrosion | - | 0.9658 | 96.58% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6903 | 69.03% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.6250 | 62.50% |
| skin sensitisation | - | 0.9476 | 94.76% |
| Respiratory toxicity | - | 0.7889 | 78.89% |
| Reproductive toxicity | - | 0.7111 | 71.11% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.6585 | 65.85% |
| Acute Oral Toxicity (c) | III | 0.6023 | 60.23% |
| Estrogen receptor binding | + | 0.8043 | 80.43% |
| Androgen receptor binding | - | 0.4829 | 48.29% |
| Thyroid receptor binding | - | 0.5643 | 56.43% |
| Glucocorticoid receptor binding | + | 0.6564 | 65.64% |
| Aromatase binding | + | 0.6070 | 60.70% |
| PPAR gamma | + | 0.7015 | 70.15% |
| Honey bee toxicity | - | 0.7370 | 73.70% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.6309 | 63.09% |
| 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 | 98.03% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.75% | 91.11% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 97.16% | 92.50% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.61% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.85% | 98.95% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 92.93% | 97.36% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 92.64% | 85.94% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 92.41% | 97.29% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 90.40% | 97.79% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 89.70% | 92.86% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.68% | 93.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.27% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.74% | 89.00% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 88.15% | 92.08% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 87.79% | 100.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 87.56% | 98.03% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.55% | 96.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.93% | 95.50% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 86.63% | 83.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.74% | 94.33% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.45% | 96.47% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 85.34% | 82.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.24% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.26% | 86.33% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 83.10% | 94.80% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.95% | 98.75% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 82.81% | 92.32% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 82.71% | 93.31% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.73% | 95.89% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.37% | 90.08% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.11% | 96.90% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.06% | 91.49% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 80.00% | 91.81% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 11622198 |
| LOTUS | LTS0175078 |
| wikiData | Q105030572 |