Erinacine E
| Internal ID | 05383370-a558-4d9c-89ee-d4ef41b4504b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | 9,12-dimethyl-6-propan-2-yl-14,16-dioxahexacyclo[16.3.1.04,12.05,9.013,21.015,20]docosa-1,5-diene-18,19,20,22-tetrol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H36O6/c1-12(2)13-7-8-22(3)9-10-23(4)15(16(13)22)6-5-14-17-19(23)31-21-25(17,29)20(27)24(28,11-30-21)18(14)26/h5,12,15,17-21,26-29H,6-11H2,1-4H3 |
| InChI Key | YUCYEVHMFBEBSC-UHFFFAOYSA-N |
| Popularity | 8 references in papers |
| Molecular Formula | C25H36O6 |
| Molecular Weight | 432.50 g/mol |
| Exact Mass | 432.25118886 g/mol |
| Topological Polar Surface Area (TPSA) | 99.40 Ų |
| XlogP | 0.50 |
| Atomic LogP (AlogP) | 2.05 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 1 |
| (-)-Erinacine E |
| SCHEMBL23082945 |
| CHEBI:175496 |
| 9,12-dimethyl-6-propan-2-yl-14,16-dioxahexacyclo[16.3.1.04,12.05,9.013,21.015,20]docosa-1,5-diene-18,19,20,22-tetrol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9144 | 91.44% |
| Caco-2 | - | 0.6835 | 68.35% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7484 | 74.84% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8788 | 87.88% |
| OATP1B3 inhibitior | + | 0.9424 | 94.24% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.5589 | 55.89% |
| P-glycoprotein inhibitior | - | 0.7363 | 73.63% |
| P-glycoprotein substrate | - | 0.5811 | 58.11% |
| CYP3A4 substrate | + | 0.6452 | 64.52% |
| CYP2C9 substrate | - | 0.7865 | 78.65% |
| CYP2D6 substrate | - | 0.8132 | 81.32% |
| CYP3A4 inhibition | - | 0.9416 | 94.16% |
| CYP2C9 inhibition | - | 0.8404 | 84.04% |
| CYP2C19 inhibition | - | 0.9015 | 90.15% |
| CYP2D6 inhibition | - | 0.9287 | 92.87% |
| CYP1A2 inhibition | - | 0.8690 | 86.90% |
| CYP2C8 inhibition | - | 0.6527 | 65.27% |
| CYP inhibitory promiscuity | - | 0.9495 | 94.95% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.4956 | 49.56% |
| Eye corrosion | - | 0.9888 | 98.88% |
| Eye irritation | - | 0.9438 | 94.38% |
| Skin irritation | - | 0.5164 | 51.64% |
| Skin corrosion | - | 0.9326 | 93.26% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6560 | 65.60% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.5271 | 52.71% |
| skin sensitisation | - | 0.8600 | 86.00% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.5862 | 58.62% |
| Acute Oral Toxicity (c) | III | 0.6201 | 62.01% |
| Estrogen receptor binding | + | 0.6965 | 69.65% |
| Androgen receptor binding | + | 0.7065 | 70.65% |
| Thyroid receptor binding | + | 0.6560 | 65.60% |
| Glucocorticoid receptor binding | + | 0.6967 | 69.67% |
| Aromatase binding | + | 0.6410 | 64.10% |
| PPAR gamma | + | 0.5641 | 56.41% |
| Honey bee toxicity | - | 0.7843 | 78.43% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9705 | 97.05% |
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 |
|---|---|---|---|---|
| CHEMBL226 | P30542 | Adenosine A1 receptor | 98.71% | 95.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.64% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.59% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.32% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.17% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.41% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.51% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.48% | 90.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.48% | 100.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.30% | 98.75% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.78% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.03% | 92.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73082498 |
| LOTUS | LTS0227305 |
| wikiData | Q105362624 |