OH-Diaponeurosporene glucoside ester
| Internal ID | 57c0e51c-6ab9-471f-be79-fda786148f06 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (2S,5S,6R)-2-[(6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19,23-hexamethyltetracosa-6,8,10,12,14,16,18,20,22-nonaen-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C36H54O6/c1-26(2)15-11-18-29(5)21-12-19-27(3)16-9-10-17-28(4)20-13-22-30(6)23-14-24-36(7,8)42-35-34(40)33(39)32(38)31(25-37)41-35/h9-13,15-22,31-35,37-40H,14,23-25H2,1-8H3/b10-9+,18-11+,19-12+,20-13+,27-16+,28-17+,29-21+,30-22+/t31-,32-,33?,34?,35+/m1/s1 |
| InChI Key | PWAYOKPSDOKFKY-IAXLMKCISA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C36H54O6 |
| Molecular Weight | 582.80 g/mol |
| Exact Mass | 582.39203944 g/mol |
| Topological Polar Surface Area (TPSA) | 99.40 Ų |
| XlogP | 8.90 |
| Atomic LogP (AlogP) | 6.73 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 15 |
| CHEBI:186154 |
| LMPR01070224 |
| (2S,5S,6R)-2-[(6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19,23-hexamethyltetracosa-6,8,10,12,14,16,18,20,22-nonaen-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5442 | 54.42% |
| Caco-2 | - | 0.8366 | 83.66% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.8342 | 83.42% |
| OATP2B1 inhibitior | + | 0.5710 | 57.10% |
| OATP1B1 inhibitior | + | 0.8240 | 82.40% |
| OATP1B3 inhibitior | + | 0.8708 | 87.08% |
| MATE1 inhibitior | - | 0.9612 | 96.12% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.9567 | 95.67% |
| P-glycoprotein inhibitior | + | 0.7590 | 75.90% |
| P-glycoprotein substrate | - | 0.7845 | 78.45% |
| CYP3A4 substrate | + | 0.6175 | 61.75% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8375 | 83.75% |
| CYP3A4 inhibition | - | 0.8684 | 86.84% |
| CYP2C9 inhibition | - | 0.7157 | 71.57% |
| CYP2C19 inhibition | - | 0.8199 | 81.99% |
| CYP2D6 inhibition | - | 0.9275 | 92.75% |
| CYP1A2 inhibition | - | 0.7923 | 79.23% |
| CYP2C8 inhibition | - | 0.6623 | 66.23% |
| CYP inhibitory promiscuity | - | 0.8598 | 85.98% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6633 | 66.33% |
| Eye corrosion | - | 0.9874 | 98.74% |
| Eye irritation | - | 0.9281 | 92.81% |
| Skin irritation | - | 0.7238 | 72.38% |
| Skin corrosion | - | 0.9465 | 94.65% |
| Ames mutagenesis | - | 0.7254 | 72.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8947 | 89.47% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | - | 0.7176 | 71.76% |
| skin sensitisation | - | 0.7996 | 79.96% |
| Respiratory toxicity | - | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.4549 | 45.49% |
| Acute Oral Toxicity (c) | III | 0.6897 | 68.97% |
| Estrogen receptor binding | + | 0.7434 | 74.34% |
| Androgen receptor binding | + | 0.5759 | 57.59% |
| Thyroid receptor binding | + | 0.6302 | 63.02% |
| Glucocorticoid receptor binding | + | 0.6972 | 69.72% |
| Aromatase binding | - | 0.5156 | 51.56% |
| PPAR gamma | + | 0.7312 | 73.12% |
| Honey bee toxicity | - | 0.7680 | 76.80% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | + | 0.6805 | 68.05% |
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 | 96.69% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.38% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.58% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.45% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.99% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.23% | 97.25% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 86.18% | 83.82% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.72% | 86.33% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 81.92% | 97.47% |
| CHEMBL3589 | P55263 | Adenosine kinase | 81.70% | 98.05% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.96% | 97.79% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.61% | 92.94% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 80.32% | 97.29% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 16061314 |
| LOTUS | LTS0076033 |
| wikiData | Q105215725 |