18-O-b-d-Glucopyranosyl-18R-hydroxydihydroalloprotolichesterinate21-O-a-l-rhamnopyranoside
| Internal ID | 8bd60071-7bdc-4c21-927e-61915732649a |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides |
| IUPAC Name | [(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] (2S,3S,4R)-4-methyl-5-oxo-2-[(14R)-14-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecyl]oxolane-3-carboxylate |
| SMILES (Canonical) | CC1C(C(OC1=O)CCCCCCCCCCCCCC(C)OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC3C(C(C(C(O3)C)O)O)O |
| SMILES (Isomeric) | C[C@@H]1[C@@H]([C@@H](OC1=O)CCCCCCCCCCCCC[C@@H](C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O |
| InChI | InChI=1S/C33H58O14/c1-18(43-32-29(40)27(38)25(36)22(17-34)46-32)15-13-11-9-7-5-4-6-8-10-12-14-16-21-23(19(2)30(41)45-21)31(42)47-33-28(39)26(37)24(35)20(3)44-33/h18-29,32-40H,4-17H2,1-3H3/t18-,19-,20+,21+,22-,23+,24+,25-,26-,27+,28-,29-,32-,33+/m1/s1 |
| InChI Key | DNKGXUZPTUSIQT-JETRDBANSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H58O14 |
| Molecular Weight | 678.80 g/mol |
| Exact Mass | 678.38265652 g/mol |
| Topological Polar Surface Area (TPSA) | 222.00 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 0.81 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 19 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7414 | 74.14% |
| Caco-2 | - | 0.8401 | 84.01% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.8709 | 87.09% |
| OATP2B1 inhibitior | - | 0.7142 | 71.42% |
| OATP1B1 inhibitior | + | 0.8802 | 88.02% |
| OATP1B3 inhibitior | + | 0.9198 | 91.98% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.6511 | 65.11% |
| P-glycoprotein inhibitior | + | 0.6911 | 69.11% |
| P-glycoprotein substrate | - | 0.5697 | 56.97% |
| CYP3A4 substrate | + | 0.6384 | 63.84% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8915 | 89.15% |
| CYP3A4 inhibition | - | 0.7357 | 73.57% |
| CYP2C9 inhibition | - | 0.8523 | 85.23% |
| CYP2C19 inhibition | - | 0.8832 | 88.32% |
| CYP2D6 inhibition | - | 0.9335 | 93.35% |
| CYP1A2 inhibition | - | 0.8698 | 86.98% |
| CYP2C8 inhibition | - | 0.8279 | 82.79% |
| CYP inhibitory promiscuity | - | 0.9289 | 92.89% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.7403 | 74.03% |
| Eye corrosion | - | 0.9909 | 99.09% |
| Eye irritation | - | 0.9068 | 90.68% |
| Skin irritation | - | 0.7516 | 75.16% |
| Skin corrosion | - | 0.9576 | 95.76% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3788 | 37.88% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.6998 | 69.98% |
| skin sensitisation | - | 0.9405 | 94.05% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | - | 0.5444 | 54.44% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.5864 | 58.64% |
| Acute Oral Toxicity (c) | III | 0.4789 | 47.89% |
| Estrogen receptor binding | + | 0.7154 | 71.54% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | - | 0.5866 | 58.66% |
| Glucocorticoid receptor binding | + | 0.5503 | 55.03% |
| Aromatase binding | + | 0.5443 | 54.43% |
| PPAR gamma | + | 0.5723 | 57.23% |
| Honey bee toxicity | - | 0.7956 | 79.56% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6388 | 63.88% |
| Fish aquatic toxicity | + | 0.9170 | 91.70% |
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 | 96.82% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.93% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.64% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.49% | 83.82% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.62% | 99.17% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 90.02% | 90.08% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.07% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.52% | 94.73% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 87.99% | 97.36% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.46% | 96.47% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 86.10% | 97.29% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.23% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.42% | 89.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.91% | 93.56% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.70% | 86.92% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.28% | 95.56% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 80.94% | 89.67% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 80.67% | 92.32% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.22% | 90.71% |
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 | 139583677 |
| LOTUS | LTS0037230 |
| wikiData | Q75065340 |