Erinacine Q
| Internal ID | 48a519d8-ad75-47ea-befb-c2a57a1dd254 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [(3aR,5aR,6S,9R,10aR)-8-(hydroxymethyl)-3a,5a-dimethyl-1-propan-2-yl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,9,10,10a-octahydrocyclohepta[e]inden-9-yl] acetate |
| SMILES (Canonical) | CC(C)C1=C2C3CC(C(=CC(C3(CCC2(CC1)C)C)OC4C(C(C(CO4)O)O)O)CO)OC(=O)C |
| SMILES (Isomeric) | CC(C)C1=C2[C@H]3C[C@H](C(=C[C@@H]([C@@]3(CC[C@]2(CC1)C)C)O[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O)CO)OC(=O)C |
| InChI | InChI=1S/C27H42O8/c1-14(2)17-6-7-26(4)8-9-27(5)18(22(17)26)11-20(34-15(3)29)16(12-28)10-21(27)35-25-24(32)23(31)19(30)13-33-25/h10,14,18-21,23-25,28,30-32H,6-9,11-13H2,1-5H3/t18-,19-,20-,21+,23+,24-,25+,26-,27-/m1/s1 |
| InChI Key | BNEKFVWNEHVFNT-JGSLRZJPSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C27H42O8 |
| Molecular Weight | 494.60 g/mol |
| Exact Mass | 494.28796829 g/mol |
| Topological Polar Surface Area (TPSA) | 126.00 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 2.23 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| SCHEMBL21003745 |
| CHEBI:194357 |
| [(3aR,5aR,6S,9R,10aR)-8-(hydroxymethyl)-3a,5a-dimethyl-1-propan-2-yl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,9,10,10a-octahydrocyclohepta[e]inden-9-yl] acetate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8563 | 85.63% |
| Caco-2 | - | 0.7068 | 70.68% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.8101 | 81.01% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8272 | 82.72% |
| OATP1B3 inhibitior | - | 0.2421 | 24.21% |
| MATE1 inhibitior | - | 0.9812 | 98.12% |
| OCT2 inhibitior | - | 0.6776 | 67.76% |
| BSEP inhibitior | + | 0.8170 | 81.70% |
| P-glycoprotein inhibitior | - | 0.5764 | 57.64% |
| P-glycoprotein substrate | + | 0.5295 | 52.95% |
| CYP3A4 substrate | + | 0.6951 | 69.51% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8827 | 88.27% |
| CYP3A4 inhibition | - | 0.9293 | 92.93% |
| CYP2C9 inhibition | - | 0.7602 | 76.02% |
| CYP2C19 inhibition | - | 0.8487 | 84.87% |
| CYP2D6 inhibition | - | 0.9335 | 93.35% |
| CYP1A2 inhibition | - | 0.8367 | 83.67% |
| CYP2C8 inhibition | - | 0.5817 | 58.17% |
| CYP inhibitory promiscuity | - | 0.9400 | 94.00% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6919 | 69.19% |
| Eye corrosion | - | 0.9899 | 98.99% |
| Eye irritation | - | 0.9429 | 94.29% |
| Skin irritation | - | 0.5800 | 58.00% |
| Skin corrosion | - | 0.9414 | 94.14% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6660 | 66.60% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.5101 | 51.01% |
| skin sensitisation | - | 0.8935 | 89.35% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.8304 | 83.04% |
| Acute Oral Toxicity (c) | III | 0.6404 | 64.04% |
| Estrogen receptor binding | + | 0.7414 | 74.14% |
| Androgen receptor binding | + | 0.6456 | 64.56% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.7546 | 75.46% |
| Aromatase binding | + | 0.7230 | 72.30% |
| PPAR gamma | + | 0.5997 | 59.97% |
| Honey bee toxicity | - | 0.6254 | 62.54% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9602 | 96.02% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.81% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.80% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.53% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.12% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.91% | 98.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.82% | 95.93% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 91.47% | 96.77% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.14% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.59% | 85.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.51% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.85% | 94.33% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.16% | 91.24% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.21% | 97.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.94% | 91.07% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.56% | 98.75% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.18% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.52% | 91.19% |
| CHEMBL5028 | O14672 | ADAM10 | 81.46% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.15% | 95.89% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.06% | 95.71% |
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 | 10206893 |
| LOTUS | LTS0048939 |
| wikiData | Q77512495 |