Erinacin B
| Internal ID | ed1dff92-381d-4ba2-b0a5-8656f6de6083 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (1R,2R,5R,10R,14R,16R,17S,18R,21S)-17,18-dihydroxy-2,5-dimethyl-8-propan-2-yl-15,20,22-trioxapentacyclo[12.8.0.02,10.05,9.016,21]docosa-8,12-diene-13-carbaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H36O6/c1-13(2)15-7-8-24(3)9-10-25(4)16(18(15)24)6-5-14(11-26)20-22(25)31-23-21(30-20)19(28)17(27)12-29-23/h5,11,13,16-17,19-23,27-28H,6-10,12H2,1-4H3/t16-,17-,19+,20-,21-,22+,23+,24-,25-/m1/s1 |
| InChI Key | BEECYWPPXWUPIT-ZCKYJUNOSA-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) | 85.20 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 2.92 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| (-)-Erinacine B |
| 5VHR8J5JF2 |
| SCHEMBL21003446 |
| 156101-10-9 |
| (1R,2R,5R,10R,14R,16R,17S,18R,21S)-17,18-dihydroxy-2,5-dimethyl-8-propan-2-yl-15,20,22-trioxapentacyclo[12.8.0.02,10.05,9.016,21]docosa-8,12-diene-13-carbaldehyde |
| 1,2-O-[(3aR,5aR,6R,7R,10aR)-8-Formyl-2,3,3a,4,5,5a,6,7,10,10a-decahydro-3a,5a-dimethyl-1-(1-methylethyl)cyclohept[e]indene-6,7-diyl]-beta-D-xylopyranose |
| beta-D-Xylopyranose, 1,2-O-[(3aR,5aR,6R,7R,10aR)-8-formyl-2,3,3a,4,5,5a,6,7,10,10a-decahydro-3a,5a-dimethyl-1-(1-methylethyl)cyclohept[e]indene-6,7-diyl]- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9747 | 97.47% |
| Caco-2 | - | 0.6770 | 67.70% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8392 | 83.92% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8400 | 84.00% |
| OATP1B3 inhibitior | + | 0.9273 | 92.73% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7026 | 70.26% |
| BSEP inhibitior | - | 0.7442 | 74.42% |
| P-glycoprotein inhibitior | - | 0.6542 | 65.42% |
| P-glycoprotein substrate | - | 0.5178 | 51.78% |
| CYP3A4 substrate | + | 0.6651 | 66.51% |
| CYP2C9 substrate | - | 0.7985 | 79.85% |
| CYP2D6 substrate | - | 0.8568 | 85.68% |
| CYP3A4 inhibition | - | 0.9099 | 90.99% |
| CYP2C9 inhibition | - | 0.8370 | 83.70% |
| CYP2C19 inhibition | - | 0.9312 | 93.12% |
| CYP2D6 inhibition | - | 0.9447 | 94.47% |
| CYP1A2 inhibition | - | 0.8321 | 83.21% |
| CYP2C8 inhibition | - | 0.6765 | 67.65% |
| CYP inhibitory promiscuity | - | 0.9806 | 98.06% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5562 | 55.62% |
| Eye corrosion | - | 0.9906 | 99.06% |
| Eye irritation | - | 0.9704 | 97.04% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.9373 | 93.73% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7109 | 71.09% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8291 | 82.91% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.7138 | 71.38% |
| Acute Oral Toxicity (c) | III | 0.4297 | 42.97% |
| Estrogen receptor binding | + | 0.7113 | 71.13% |
| Androgen receptor binding | + | 0.6378 | 63.78% |
| Thyroid receptor binding | + | 0.5980 | 59.80% |
| Glucocorticoid receptor binding | + | 0.7427 | 74.27% |
| Aromatase binding | + | 0.6105 | 61.05% |
| PPAR gamma | + | 0.5633 | 56.33% |
| Honey bee toxicity | - | 0.7036 | 70.36% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9770 | 97.70% |
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 | 98.25% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.04% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.59% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.30% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.52% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.87% | 95.93% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.86% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.82% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.77% | 94.45% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.67% | 95.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.25% | 94.73% |
| CHEMBL5028 | O14672 | ADAM10 | 84.43% | 97.50% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.68% | 96.77% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.62% | 93.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.32% | 90.71% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.61% | 100.00% |
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 | 9980261 |
| LOTUS | LTS0015763 |
| wikiData | Q77500160 |