Bacosterol3-O-beta-D-glucopyranoside
| Internal ID | 241bd3c8-5317-42ca-8c17-3e3a3bf41889 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides |
| IUPAC Name | (2R,3R,4S,5S,6R)-2-[[(1E,2S,5S,7S,10S,11E,14R,15S)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyl-5-tricyclo[8.7.0.02,7]heptadeca-1(17),11-dienyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | CCC(CCC(C)C1CC=CC2CCC3CC(CCC3(C2=CCC1C)C)OC4C(C(C(C(O4)CO)O)O)O)C(C)C |
| SMILES (Isomeric) | CC[C@H](CC[C@@H](C)[C@H]1C/C=C/[C@@H]\2CC[C@H]3C[C@H](CC[C@@]3(/C2=C/C[C@@H]1C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C(C)C |
| InChI | InChI=1S/C35H60O6/c1-7-24(21(2)3)13-11-22(4)28-10-8-9-25-14-15-26-19-27(17-18-35(26,6)29(25)16-12-23(28)5)40-34-33(39)32(38)31(37)30(20-36)41-34/h8-9,16,21-28,30-34,36-39H,7,10-15,17-20H2,1-6H3/b9-8+,29-16+/t22-,23+,24-,25-,26+,27+,28-,30-,31-,32+,33-,34-,35+/m1/s1 |
| InChI Key | UXYOSTCCNCPSRB-BVRDJYJGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H60O6 |
| Molecular Weight | 576.80 g/mol |
| Exact Mass | 576.43898963 g/mol |
| Topological Polar Surface Area (TPSA) | 99.40 Ų |
| XlogP | 7.70 |
| Atomic LogP (AlogP) | 6.02 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8702 | 87.02% |
| Caco-2 | - | 0.8136 | 81.36% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.7727 | 77.27% |
| OATP2B1 inhibitior | - | 0.8625 | 86.25% |
| OATP1B1 inhibitior | + | 0.8638 | 86.38% |
| OATP1B3 inhibitior | - | 0.2933 | 29.33% |
| MATE1 inhibitior | - | 0.9612 | 96.12% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | - | 0.6010 | 60.10% |
| P-glycoprotein inhibitior | + | 0.6480 | 64.80% |
| P-glycoprotein substrate | + | 0.5155 | 51.55% |
| CYP3A4 substrate | + | 0.6898 | 68.98% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8283 | 82.83% |
| CYP3A4 inhibition | - | 0.7338 | 73.38% |
| CYP2C9 inhibition | - | 0.7849 | 78.49% |
| CYP2C19 inhibition | - | 0.8036 | 80.36% |
| CYP2D6 inhibition | - | 0.9204 | 92.04% |
| CYP1A2 inhibition | - | 0.7777 | 77.77% |
| CYP2C8 inhibition | + | 0.5595 | 55.95% |
| CYP inhibitory promiscuity | - | 0.7741 | 77.41% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6975 | 69.75% |
| Eye corrosion | - | 0.9895 | 98.95% |
| Eye irritation | - | 0.9382 | 93.82% |
| Skin irritation | - | 0.6311 | 63.11% |
| Skin corrosion | - | 0.9495 | 94.95% |
| Ames mutagenesis | - | 0.7170 | 71.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7801 | 78.01% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.6709 | 67.09% |
| skin sensitisation | - | 0.8843 | 88.43% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | - | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.6197 | 61.97% |
| Acute Oral Toxicity (c) | III | 0.7504 | 75.04% |
| Estrogen receptor binding | + | 0.7427 | 74.27% |
| Androgen receptor binding | + | 0.6284 | 62.84% |
| Thyroid receptor binding | - | 0.5209 | 52.09% |
| Glucocorticoid receptor binding | + | 0.5559 | 55.59% |
| Aromatase binding | + | 0.5503 | 55.03% |
| PPAR gamma | + | 0.5838 | 58.38% |
| Honey bee toxicity | - | 0.6566 | 65.66% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9746 | 97.46% |
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 | 98.13% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.08% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.67% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.22% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.23% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.49% | 98.95% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 93.11% | 89.05% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 91.84% | 94.45% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 87.85% | 94.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.99% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.00% | 93.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.83% | 95.89% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.79% | 96.47% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.27% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.49% | 95.89% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.34% | 95.93% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.84% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.03% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.02% | 89.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.95% | 94.75% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.85% | 96.90% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.53% | 96.00% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 80.46% | 90.24% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.28% | 92.62% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 80.17% | 89.62% |
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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| PubChem | 101389367 |
| NPASS | NPC60299 |
| LOTUS | LTS0039503 |
| wikiData | Q105281211 |