(27S,29R)-27,29-dihydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriacontan-3-one
| Internal ID | 4a1cf23d-c7e1-48d3-a937-b39236ef64f2 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides |
| IUPAC Name | (27S,29R)-27,29-dihydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriacontan-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C36H70O9/c1-29(38)27-31(40)24-22-20-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-21-23-30(39)25-26-44-36-35(43)34(42)33(41)32(28-37)45-36/h29,31-38,40-43H,2-28H2,1H3/t29-,31+,32-,33-,34+,35-,36+/m1/s1 |
| InChI Key | BXSJJRMGKHORST-NLQNCNHRSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C36H70O9 |
| Molecular Weight | 646.90 g/mol |
| Exact Mass | 646.50198381 g/mol |
| Topological Polar Surface Area (TPSA) | 157.00 Ų |
| XlogP | 8.40 |
| Atomic LogP (AlogP) | 5.87 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 31 |
| There are no found synonyms. |
![2D Structure of (27S,29R)-27,29-dihydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriacontan-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/edc0db70-869c-11ee-8b91-0791a6b84a51.jpg "2D Structure of (27S,29R)-27,29-dihydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriacontan-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.8562 | 85.62% |
| Caco-2 | - | 0.8398 | 83.98% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.8612 | 86.12% |
| OATP2B1 inhibitior | + | 0.5694 | 56.94% |
| OATP1B1 inhibitior | + | 0.9084 | 90.84% |
| OATP1B3 inhibitior | + | 0.9276 | 92.76% |
| MATE1 inhibitior | - | 0.9612 | 96.12% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.6251 | 62.51% |
| P-glycoprotein inhibitior | + | 0.5842 | 58.42% |
| P-glycoprotein substrate | - | 0.8297 | 82.97% |
| CYP3A4 substrate | + | 0.6057 | 60.57% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8596 | 85.96% |
| CYP3A4 inhibition | - | 0.9258 | 92.58% |
| CYP2C9 inhibition | - | 0.9304 | 93.04% |
| CYP2C19 inhibition | - | 0.8887 | 88.87% |
| CYP2D6 inhibition | - | 0.9375 | 93.75% |
| CYP1A2 inhibition | - | 0.9077 | 90.77% |
| CYP2C8 inhibition | - | 0.8817 | 88.17% |
| CYP inhibitory promiscuity | - | 0.9819 | 98.19% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.7397 | 73.97% |
| Eye corrosion | - | 0.9915 | 99.15% |
| Eye irritation | - | 0.8652 | 86.52% |
| Skin irritation | - | 0.8203 | 82.03% |
| Skin corrosion | - | 0.9696 | 96.96% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4101 | 41.01% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.7542 | 75.42% |
| skin sensitisation | - | 0.9177 | 91.77% |
| Respiratory toxicity | - | 0.7000 | 70.00% |
| Reproductive toxicity | - | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.6937 | 69.37% |
| Acute Oral Toxicity (c) | III | 0.5043 | 50.43% |
| Estrogen receptor binding | + | 0.7788 | 77.88% |
| Androgen receptor binding | - | 0.6447 | 64.47% |
| Thyroid receptor binding | - | 0.6140 | 61.40% |
| Glucocorticoid receptor binding | - | 0.5599 | 55.99% |
| Aromatase binding | - | 0.5306 | 53.06% |
| PPAR gamma | + | 0.6303 | 63.03% |
| Honey bee toxicity | - | 0.8333 | 83.33% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.7345 | 73.45% |
| Fish aquatic toxicity | - | 0.6015 | 60.15% |
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 | 98.75% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.19% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.80% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.29% | 98.95% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 93.23% | 96.47% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 90.30% | 94.45% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 88.40% | 92.50% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 87.66% | 83.82% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.51% | 94.73% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 87.09% | 97.29% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.95% | 93.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.95% | 96.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.83% | 97.25% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 83.31% | 98.10% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.99% | 95.89% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.35% | 91.24% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 82.30% | 89.05% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.91% | 100.00% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 81.73% | 94.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.64% | 94.33% |
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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| There are no matching plants. |
| PubChem | 102318043 |
| LOTUS | LTS0016518 |
| wikiData | Q104948217 |