12-Hydroxy-14-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-(2,4,6-trihydroxyphenyl)octadecan-1-one
| Internal ID | 300151bc-3cf2-4ee5-80a4-740977074024 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides |
| IUPAC Name | 12-hydroxy-14-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-(2,4,6-trihydroxyphenyl)octadecan-1-one |
| SMILES (Canonical) | CCCCC(CC(CCCCCCCCCCC(=O)C1=C(C=C(C=C1O)O)O)O)OC2C(C(C(C(O2)CO)O)O)O |
| SMILES (Isomeric) | CCCCC(CC(CCCCCCCCCCC(=O)C1=C(C=C(C=C1O)O)O)O)OC2C(C(C(C(O2)CO)O)O)O |
| InChI | InChI=1S/C30H50O11/c1-2-3-13-21(40-30-29(39)28(38)27(37)25(18-31)41-30)15-19(32)12-10-8-6-4-5-7-9-11-14-22(34)26-23(35)16-20(33)17-24(26)36/h16-17,19,21,25,27-33,35-39H,2-15,18H2,1H3 |
| InChI Key | SOXCKQVMWFZPNW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H50O11 |
| Molecular Weight | 586.70 g/mol |
| Exact Mass | 586.33531241 g/mol |
| Topological Polar Surface Area (TPSA) | 197.00 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 3.01 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 20 |
| There are no found synonyms. |
![2D Structure of 12-Hydroxy-14-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-(2,4,6-trihydroxyphenyl)octadecan-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/33474ea0-8645-11ee-91f0-fbf6927c1234.jpg "2D Structure of 12-Hydroxy-14-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-(2,4,6-trihydroxyphenyl)octadecan-1-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7439 | 74.39% |
| Caco-2 | - | 0.8429 | 84.29% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.8410 | 84.10% |
| OATP2B1 inhibitior | - | 0.5675 | 56.75% |
| OATP1B1 inhibitior | + | 0.8350 | 83.50% |
| OATP1B3 inhibitior | + | 0.8969 | 89.69% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8042 | 80.42% |
| BSEP inhibitior | - | 0.5487 | 54.87% |
| P-glycoprotein inhibitior | + | 0.6252 | 62.52% |
| P-glycoprotein substrate | - | 0.5903 | 59.03% |
| CYP3A4 substrate | + | 0.6251 | 62.51% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8592 | 85.92% |
| CYP3A4 inhibition | - | 0.6233 | 62.33% |
| CYP2C9 inhibition | - | 0.8266 | 82.66% |
| CYP2C19 inhibition | - | 0.7112 | 71.12% |
| CYP2D6 inhibition | - | 0.8761 | 87.61% |
| CYP1A2 inhibition | - | 0.6782 | 67.82% |
| CYP2C8 inhibition | + | 0.4545 | 45.45% |
| CYP inhibitory promiscuity | - | 0.8670 | 86.70% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.7707 | 77.07% |
| Eye corrosion | - | 0.9940 | 99.40% |
| Eye irritation | - | 0.8838 | 88.38% |
| Skin irritation | - | 0.7355 | 73.55% |
| Skin corrosion | - | 0.9541 | 95.41% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4328 | 43.28% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | - | 0.6500 | 65.00% |
| skin sensitisation | - | 0.7815 | 78.15% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.4758 | 47.58% |
| Acute Oral Toxicity (c) | III | 0.6902 | 69.02% |
| Estrogen receptor binding | + | 0.6425 | 64.25% |
| Androgen receptor binding | + | 0.5743 | 57.43% |
| Thyroid receptor binding | - | 0.6373 | 63.73% |
| Glucocorticoid receptor binding | - | 0.5264 | 52.64% |
| Aromatase binding | + | 0.6478 | 64.78% |
| PPAR gamma | + | 0.5297 | 52.97% |
| Honey bee toxicity | - | 0.8657 | 86.57% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5348 | 53.48% |
| Fish aquatic toxicity | + | 0.9615 | 96.15% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.93% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.49% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.11% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.90% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.27% | 93.56% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 90.06% | 92.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.81% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.34% | 89.00% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 86.97% | 92.08% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.27% | 90.71% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.55% | 96.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.53% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.72% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.16% | 95.89% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 81.50% | 93.31% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.07% | 96.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.07% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.94% | 97.09% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.76% | 91.24% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 80.69% | 97.29% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.54% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162996858 |
| LOTUS | LTS0180538 |
| wikiData | Q105257272 |