Virgineone
| Internal ID | 648bfe46-0082-48c9-bb2f-5c5980449cf5 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides |
| IUPAC Name | 3-[1,21-dihydroxy-2-methyl-11-oxo-22-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosylidene]-5-[(4-hydroxyphenyl)methyl]pyrrolidine-2,4-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C40H63NO12/c1-26(34(46)33-35(47)31(41-39(33)51)23-27-19-21-29(44)22-20-27)15-11-7-5-6-9-13-17-28(43)16-12-8-3-2-4-10-14-18-30(45)25-52-40-38(50)37(49)36(48)32(24-42)53-40/h19-22,26,30-32,36-38,40,42,44-46,48-50H,2-18,23-25H2,1H3,(H,41,51)/t26?,30?,31?,32-,36-,37+,38+,40-/m1/s1 |
| InChI Key | WYXNNILAWDOXOQ-SJCLYCDYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C40H63NO12 |
| Molecular Weight | 749.90 g/mol |
| Exact Mass | 749.43502644 g/mol |
| Topological Polar Surface Area (TPSA) | 223.00 Ų |
| XlogP | 5.90 |
| Atomic LogP (AlogP) | 3.83 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 26 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7037 | 70.37% |
| Caco-2 | - | 0.8628 | 86.28% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.7579 | 75.79% |
| OATP2B1 inhibitior | - | 0.5706 | 57.06% |
| OATP1B1 inhibitior | + | 0.8334 | 83.34% |
| OATP1B3 inhibitior | + | 0.9322 | 93.22% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.6291 | 62.91% |
| P-glycoprotein inhibitior | + | 0.7117 | 71.17% |
| P-glycoprotein substrate | + | 0.6094 | 60.94% |
| CYP3A4 substrate | + | 0.6607 | 66.07% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8783 | 87.83% |
| CYP3A4 inhibition | - | 0.8231 | 82.31% |
| CYP2C9 inhibition | - | 0.8887 | 88.87% |
| CYP2C19 inhibition | - | 0.8505 | 85.05% |
| CYP2D6 inhibition | - | 0.8834 | 88.34% |
| CYP1A2 inhibition | - | 0.8436 | 84.36% |
| CYP2C8 inhibition | + | 0.6012 | 60.12% |
| CYP inhibitory promiscuity | - | 0.7978 | 79.78% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5632 | 56.32% |
| Eye corrosion | - | 0.9898 | 98.98% |
| Eye irritation | - | 0.9123 | 91.23% |
| Skin irritation | - | 0.7567 | 75.67% |
| Skin corrosion | - | 0.9370 | 93.70% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3722 | 37.22% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | - | 0.6799 | 67.99% |
| skin sensitisation | - | 0.8540 | 85.40% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.7484 | 74.84% |
| Acute Oral Toxicity (c) | III | 0.6535 | 65.35% |
| Estrogen receptor binding | + | 0.7690 | 76.90% |
| Androgen receptor binding | + | 0.6586 | 65.86% |
| Thyroid receptor binding | - | 0.5366 | 53.66% |
| Glucocorticoid receptor binding | + | 0.5741 | 57.41% |
| Aromatase binding | + | 0.6463 | 64.63% |
| PPAR gamma | + | 0.6488 | 64.88% |
| Honey bee toxicity | - | 0.8122 | 81.22% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6950 | 69.50% |
| Fish aquatic toxicity | + | 0.8850 | 88.50% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.99% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.48% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.99% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.91% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.33% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.42% | 99.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.84% | 85.14% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 90.19% | 90.08% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.17% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.51% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.91% | 95.89% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 88.82% | 89.67% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.41% | 94.73% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 87.21% | 97.29% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 87.19% | 100.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.01% | 95.50% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 86.59% | 85.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 85.22% | 91.71% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.58% | 90.71% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 82.89% | 100.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.59% | 92.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.15% | 97.09% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.86% | 94.62% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 80.47% | 96.21% |
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 | 102282865 |
| LOTUS | LTS0243999 |
| wikiData | Q77494296 |