N-[(2R,3S,4R,6R)-6-[(1Z,3S,4R,5E,9S,10R,11E,13E,16R)-1-[(2S,3S,4S)-6-ethyl-4,6-dihydroxy-3-methyloxan-2-yl]-10,16-dihydroxy-1-methoxy-3,5,9,11,15-pentamethylheptadeca-1,5,11,13-tetraen-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]acetamide
| Internal ID | d091271d-7f12-49e5-b090-8374fff4e261 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides |
| IUPAC Name | N-[(2R,3S,4R,6R)-6-[(1Z,3S,4R,5E,9S,10R,11E,13E,16R)-1-[(2S,3S,4S)-6-ethyl-4,6-dihydroxy-3-methyloxan-2-yl]-10,16-dihydroxy-1-methoxy-3,5,9,11,15-pentamethylheptadeca-1,5,11,13-tetraen-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]acetamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C39H67NO10/c1-12-39(46)21-32(43)27(7)38(50-39)33(47-11)19-26(6)37(49-34-20-31(40-30(10)42)36(45)29(9)48-34)25(5)18-14-17-24(4)35(44)23(3)16-13-15-22(2)28(8)41/h13,15-16,18-19,22,24,26-29,31-32,34-38,41,43-46H,12,14,17,20-21H2,1-11H3,(H,40,42)/b15-13+,23-16+,25-18+,33-19-/t22?,24-,26-,27-,28+,29+,31+,32-,34-,35-,36+,37-,38-,39?/m0/s1 |
| InChI Key | VKTMHUQROSPCEW-BDSUDGLMSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C39H67NO10 |
| Molecular Weight | 709.90 g/mol |
| Exact Mass | 709.47649733 g/mol |
| Topological Polar Surface Area (TPSA) | 167.00 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 4.67 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 17 |
| There are no found synonyms. |
![2D Structure of N-[(2R,3S,4R,6R)-6-[(1Z,3S,4R,5E,9S,10R,11E,13E,16R)-1-[(2S,3S,4S)-6-ethyl-4,6-dihydroxy-3-methyloxan-2-yl]-10,16-dihydroxy-1-methoxy-3,5,9,11,15-pentamethylheptadeca-1,5,11,13-tetraen-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]acetamide](https://plantaedb.com/storage/docs/compounds/2023/11/6c4bd920-841e-11ee-8603-2f23a24acca0.jpg "2D Structure of N-[(2R,3S,4R,6R)-6-[(1Z,3S,4R,5E,9S,10R,11E,13E,16R)-1-[(2S,3S,4S)-6-ethyl-4,6-dihydroxy-3-methyloxan-2-yl]-10,16-dihydroxy-1-methoxy-3,5,9,11,15-pentamethylheptadeca-1,5,11,13-tetraen-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]acetamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7358 | 73.58% |
| Caco-2 | - | 0.8514 | 85.14% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.4827 | 48.27% |
| OATP2B1 inhibitior | - | 0.8577 | 85.77% |
| OATP1B1 inhibitior | + | 0.8351 | 83.51% |
| OATP1B3 inhibitior | + | 0.9311 | 93.11% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9322 | 93.22% |
| BSEP inhibitior | + | 0.8930 | 89.30% |
| P-glycoprotein inhibitior | + | 0.7293 | 72.93% |
| P-glycoprotein substrate | + | 0.7831 | 78.31% |
| CYP3A4 substrate | + | 0.7274 | 72.74% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8680 | 86.80% |
| CYP3A4 inhibition | - | 0.7948 | 79.48% |
| CYP2C9 inhibition | - | 0.8384 | 83.84% |
| CYP2C19 inhibition | - | 0.8416 | 84.16% |
| CYP2D6 inhibition | - | 0.9231 | 92.31% |
| CYP1A2 inhibition | - | 0.9080 | 90.80% |
| CYP2C8 inhibition | + | 0.6461 | 64.61% |
| CYP inhibitory promiscuity | - | 0.6201 | 62.01% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5804 | 58.04% |
| Eye corrosion | - | 0.9879 | 98.79% |
| Eye irritation | - | 0.9185 | 91.85% |
| Skin irritation | - | 0.7465 | 74.65% |
| Skin corrosion | - | 0.9285 | 92.85% |
| Ames mutagenesis | + | 0.5522 | 55.22% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7236 | 72.36% |
| Micronuclear | + | 0.6200 | 62.00% |
| Hepatotoxicity | - | 0.5643 | 56.43% |
| skin sensitisation | - | 0.8518 | 85.18% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.5954 | 59.54% |
| Acute Oral Toxicity (c) | III | 0.6341 | 63.41% |
| Estrogen receptor binding | + | 0.7634 | 76.34% |
| Androgen receptor binding | + | 0.5805 | 58.05% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.7835 | 78.35% |
| Aromatase binding | + | 0.6457 | 64.57% |
| PPAR gamma | + | 0.7270 | 72.70% |
| Honey bee toxicity | - | 0.6304 | 63.04% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | - | 0.4603 | 46.03% |
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 | 98.27% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.25% | 85.14% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 97.12% | 95.58% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.16% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.80% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.02% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.25% | 97.25% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 93.02% | 98.03% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 92.96% | 98.75% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 92.72% | 95.71% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 92.10% | 97.14% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 92.04% | 96.47% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 90.92% | 89.50% |
| CHEMBL256 | P0DMS8 | Adenosine A3 receptor | 90.70% | 95.93% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.85% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.60% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.44% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.79% | 99.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.74% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.51% | 91.07% |
| CHEMBL4015 | P41597 | C-C chemokine receptor type 2 | 86.84% | 98.57% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 86.29% | 95.17% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 85.81% | 93.10% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.37% | 93.56% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 85.18% | 98.59% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 84.84% | 94.00% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 83.55% | 82.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.66% | 99.23% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.59% | 100.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.03% | 92.88% |
| CHEMBL3776 | Q14790 | Caspase-8 | 80.79% | 97.06% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.74% | 94.73% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 80.62% | 96.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 71506982 |
| LOTUS | LTS0202454 |
| wikiData | Q105288072 |