19-(2-acetamido-2-deoxy-alpha-D-glucopyranosyloxy)isopimara-7,15-dien-3-one
| Internal ID | 265b21e8-784c-461c-baf6-6cefa2d366c0 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides |
| IUPAC Name | N-[(2S,3R,4R,5S,6R)-2-[[(1S,4aR,4bS,7S,10aR)-7-ethenyl-1,4a,7-trimethyl-2-oxo-3,4,4b,5,6,8,10,10a-octahydrophenanthren-1-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H43NO7/c1-6-26(3)11-9-18-17(13-26)7-8-20-27(18,4)12-10-21(32)28(20,5)15-35-25-22(29-16(2)31)24(34)23(33)19(14-30)36-25/h6-7,18-20,22-25,30,33-34H,1,8-15H2,2-5H3,(H,29,31)/t18-,19+,20+,22+,23+,24+,25-,26-,27+,28+/m0/s1 |
| InChI Key | RYMRBZLMNSFPIZ-PCVLMWNPSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H43NO7 |
| Molecular Weight | 505.60 g/mol |
| Exact Mass | 505.30395271 g/mol |
| Topological Polar Surface Area (TPSA) | 125.00 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 2.26 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| N-[(2S,3R,4R,5S,6R)-2-[[(1S,4aR,4bS,7S,10aR)-7-ethenyl-1,4a,7-trimethyl-2-oxo-3,4,4b,5,6,8,10,10a-octahydrophenanthren-1-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide |
| N-((2S,3R,4R,5S,6R)-2-(((1S,4aR,4bS,7S,10aR)-7-ethenyl-1,4a,7-trimethyl-2-oxo-3,4,4b,5,6,8,10,10a-octahydrophenanthren-1-yl)methoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)acetamide |
| RefChem:79448 |
| CHEBI:211175 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5843 | 58.43% |
| Caco-2 | - | 0.7970 | 79.70% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.6167 | 61.67% |
| OATP2B1 inhibitior | - | 0.7089 | 70.89% |
| OATP1B1 inhibitior | + | 0.8111 | 81.11% |
| OATP1B3 inhibitior | + | 0.8977 | 89.77% |
| MATE1 inhibitior | - | 0.9266 | 92.66% |
| OCT2 inhibitior | - | 0.7776 | 77.76% |
| BSEP inhibitior | + | 0.7355 | 73.55% |
| P-glycoprotein inhibitior | + | 0.5926 | 59.26% |
| P-glycoprotein substrate | - | 0.6327 | 63.27% |
| CYP3A4 substrate | + | 0.6908 | 69.08% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8739 | 87.39% |
| CYP3A4 inhibition | - | 0.8248 | 82.48% |
| CYP2C9 inhibition | - | 0.8758 | 87.58% |
| CYP2C19 inhibition | - | 0.8557 | 85.57% |
| CYP2D6 inhibition | - | 0.9314 | 93.14% |
| CYP1A2 inhibition | - | 0.8667 | 86.67% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.8124 | 81.24% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5742 | 57.42% |
| Eye corrosion | - | 0.9860 | 98.60% |
| Eye irritation | - | 0.9609 | 96.09% |
| Skin irritation | - | 0.7150 | 71.50% |
| Skin corrosion | - | 0.9326 | 93.26% |
| Ames mutagenesis | - | 0.6770 | 67.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8263 | 82.63% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | - | 0.7074 | 70.74% |
| skin sensitisation | - | 0.8609 | 86.09% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.7460 | 74.60% |
| Acute Oral Toxicity (c) | III | 0.6690 | 66.90% |
| Estrogen receptor binding | + | 0.6291 | 62.91% |
| Androgen receptor binding | + | 0.6606 | 66.06% |
| Thyroid receptor binding | + | 0.5323 | 53.23% |
| Glucocorticoid receptor binding | + | 0.7472 | 74.72% |
| Aromatase binding | + | 0.7329 | 73.29% |
| PPAR gamma | + | 0.6013 | 60.13% |
| Honey bee toxicity | - | 0.7219 | 72.19% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9610 | 96.10% |
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 | 99.31% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.58% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.42% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.83% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.11% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.20% | 100.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 89.12% | 91.24% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.84% | 97.25% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 87.98% | 92.50% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.99% | 94.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.19% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.06% | 95.89% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 84.84% | 96.21% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 84.74% | 95.83% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.63% | 89.34% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.43% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.19% | 89.00% |
| CHEMBL5028 | O14672 | ADAM10 | 83.40% | 97.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.49% | 95.89% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.41% | 94.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 53388296 |
| LOTUS | LTS0014156 |
| wikiData | Q105247704 |