Aplysiol E
| Internal ID | 1eefc196-794a-4341-a02f-c772eced98d3 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (2R,4S)-2-[(2S,5S)-5-[(2R,4aS,6R,8aR)-2-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]-5-methyloxolan-2-yl]-4-chloro-4-[(2S)-3,3-dimethyloxiran-2-yl]butan-2-ol |
| SMILES (Canonical) | CC1(C(CCC(O1)(C)C2CCC3(C(O2)CCC(O3)C4(CCC(O4)C(C)(CC(C5C(O5)(C)C)Cl)O)C)C)Br)C |
| SMILES (Isomeric) | C[C@]12CC[C@@H](O[C@@H]1CC[C@@H](O2)[C@@]3(CC[C@H](O3)[C@@](C)(C[C@@H]([C@@H]4C(O4)(C)C)Cl)O)C)[C@@]5(CC[C@H](C(O5)(C)C)Br)C |
| InChI | InChI=1S/C30H50BrClO6/c1-25(2)19(31)11-14-30(8,38-25)22-13-16-28(6)21(34-22)9-10-23(36-28)29(7)15-12-20(35-29)27(5,33)17-18(32)24-26(3,4)37-24/h18-24,33H,9-17H2,1-8H3/t18-,19+,20-,21+,22+,23+,24+,27+,28-,29-,30-/m0/s1 |
| InChI Key | LAGSZTCWDHVZKN-AMUPKOLXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H50BrClO6 |
| Molecular Weight | 622.10 g/mol |
| Exact Mass | 620.24793 g/mol |
| Topological Polar Surface Area (TPSA) | 69.70 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 6.45 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9859 | 98.59% |
| Caco-2 | - | 0.7383 | 73.83% |
| Blood Brain Barrier | + | 0.7521 | 75.21% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6095 | 60.95% |
| OATP2B1 inhibitior | - | 0.7126 | 71.26% |
| OATP1B1 inhibitior | + | 0.8938 | 89.38% |
| OATP1B3 inhibitior | + | 0.8957 | 89.57% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.6449 | 64.49% |
| P-glycoprotein inhibitior | + | 0.6692 | 66.92% |
| P-glycoprotein substrate | - | 0.6667 | 66.67% |
| CYP3A4 substrate | + | 0.6863 | 68.63% |
| CYP2C9 substrate | - | 0.8075 | 80.75% |
| CYP2D6 substrate | - | 0.7545 | 75.45% |
| CYP3A4 inhibition | - | 0.6478 | 64.78% |
| CYP2C9 inhibition | - | 0.6612 | 66.12% |
| CYP2C19 inhibition | - | 0.7096 | 70.96% |
| CYP2D6 inhibition | - | 0.8855 | 88.55% |
| CYP1A2 inhibition | - | 0.7997 | 79.97% |
| CYP2C8 inhibition | - | 0.6896 | 68.96% |
| CYP inhibitory promiscuity | - | 0.7334 | 73.34% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7910 | 79.10% |
| Carcinogenicity (trinary) | Non-required | 0.5794 | 57.94% |
| Eye corrosion | - | 0.9824 | 98.24% |
| Eye irritation | - | 0.9291 | 92.91% |
| Skin irritation | - | 0.7146 | 71.46% |
| Skin corrosion | - | 0.9071 | 90.71% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4003 | 40.03% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.5774 | 57.74% |
| skin sensitisation | - | 0.7808 | 78.08% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.5401 | 54.01% |
| Acute Oral Toxicity (c) | III | 0.5067 | 50.67% |
| Estrogen receptor binding | + | 0.6248 | 62.48% |
| Androgen receptor binding | + | 0.6058 | 60.58% |
| Thyroid receptor binding | + | 0.5525 | 55.25% |
| Glucocorticoid receptor binding | + | 0.7107 | 71.07% |
| Aromatase binding | + | 0.7046 | 70.46% |
| PPAR gamma | + | 0.5892 | 58.92% |
| Honey bee toxicity | - | 0.7703 | 77.03% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9720 | 97.20% |
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 | 97.22% | 97.25% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 96.27% | 96.61% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.87% | 96.09% |
| CHEMBL240 | Q12809 | HERG | 95.53% | 89.76% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.58% | 91.11% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.23% | 97.14% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 86.66% | 95.34% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.29% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.88% | 98.95% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 83.69% | 89.05% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.42% | 82.69% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.90% | 96.77% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.53% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.45% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.42% | 96.43% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.34% | 97.50% |
| CHEMBL233 | P35372 | Mu opioid receptor | 81.97% | 97.93% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.68% | 96.95% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 80.73% | 92.29% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 80.66% | 98.05% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.59% | 95.50% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 80.28% | 96.21% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.25% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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