Betaenone E
| Internal ID | c7aaba0a-c7ac-4de0-a4fa-fca27e805b62 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Acyloins |
| IUPAC Name | (2S,3R,4R,4aS,5R,7R,8aS)-4-acetyl-3-[(2R)-butan-2-yl]-2,7-dihydroxy-2,4,5,7-tetramethyl-3,4a,5,6,8,8a-hexahydronaphthalen-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H34O4/c1-8-11(2)16-19(6,13(4)21)15-12(3)9-18(5,23)10-14(15)17(22)20(16,7)24/h11-12,14-16,23-24H,8-10H2,1-7H3/t11-,12-,14+,15+,16-,18-,19-,20+/m1/s1 |
| InChI Key | BXYJNGPPYVDNSK-GBLNRLCBSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H34O4 |
| Molecular Weight | 338.50 g/mol |
| Exact Mass | 338.24570956 g/mol |
| Topological Polar Surface Area (TPSA) | 74.60 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 2.99 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| W1W8SL684W |
| UNII-W1W8SL684W |
| 1(2H)-Naphthalenone, 4-acetyloctahydro-2,7-dihydroxy-2,4,5,7-tetramethyl-3-((1R)-1-methylpropyl)-, (2S,3R,4R,4aS,5R,7R,8aS)- |
| 88899-17-6 |
| 1(2H)-Naphthalenone, 4-acetyloctahydro-2,7-dihydroxy-2,4,5,7-tetramethyl-3-(1-methylpropyl)-, (2S-(2alpha,3beta(S*),4beta,4abeta,5beta,7alpha,8aalpha))- |
| 1(2H)-NAPHTHALENONE, 4-ACETYLOCTAHYDRO-2,7-DIHYDROXY-2,4,5,7-TETRAMETHYL-3-(1-METHYLPROPYL)-, (2S-(2.ALPHA.,3.BETA.(S*),4.BETA.,4A.BETA.,5.BETA.,7.ALPHA.,8A.ALPHA.))- |
| (2S,3R,4R,4aS,5R,7R,8aS)-4-acetyl-3-((2R)-butan-2-yl)-2,7-dihydroxy-2,4,5,7-tetramethyl-3,4a,5,6,8,8a-hexahydronaphthalen-1-one |
| (2S,3R,4R,4aS,5R,7R,8aS)-4-acetyl-3-[(2R)-butan-2-yl]-2,7-dihydroxy-2,4,5,7-tetramethyl-3,4a,5,6,8,8a-hexahydronaphthalen-1-one |
| RefChem:119525 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9806 | 98.06% |
| Caco-2 | + | 0.5303 | 53.03% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.6549 | 65.49% |
| OATP2B1 inhibitior | - | 0.8524 | 85.24% |
| OATP1B1 inhibitior | + | 0.9035 | 90.35% |
| OATP1B3 inhibitior | + | 0.9583 | 95.83% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.9102 | 91.02% |
| P-glycoprotein inhibitior | - | 0.8021 | 80.21% |
| P-glycoprotein substrate | - | 0.5503 | 55.03% |
| CYP3A4 substrate | + | 0.5753 | 57.53% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7949 | 79.49% |
| CYP3A4 inhibition | - | 0.6154 | 61.54% |
| CYP2C9 inhibition | - | 0.9197 | 91.97% |
| CYP2C19 inhibition | - | 0.9168 | 91.68% |
| CYP2D6 inhibition | - | 0.9271 | 92.71% |
| CYP1A2 inhibition | - | 0.8714 | 87.14% |
| CYP2C8 inhibition | - | 0.8903 | 89.03% |
| CYP inhibitory promiscuity | - | 0.9130 | 91.30% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6548 | 65.48% |
| Eye corrosion | - | 0.9881 | 98.81% |
| Eye irritation | - | 0.9018 | 90.18% |
| Skin irritation | - | 0.5620 | 56.20% |
| Skin corrosion | - | 0.9110 | 91.10% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6868 | 68.68% |
| Micronuclear | - | 0.6700 | 67.00% |
| Hepatotoxicity | - | 0.5143 | 51.43% |
| skin sensitisation | - | 0.7169 | 71.69% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.7270 | 72.70% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.6942 | 69.42% |
| Acute Oral Toxicity (c) | III | 0.6757 | 67.57% |
| Estrogen receptor binding | + | 0.8205 | 82.05% |
| Androgen receptor binding | + | 0.6305 | 63.05% |
| Thyroid receptor binding | + | 0.6000 | 60.00% |
| Glucocorticoid receptor binding | - | 0.5411 | 54.11% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | - | 0.7550 | 75.50% |
| Honey bee toxicity | - | 0.9116 | 91.16% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9270 | 92.70% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.45% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.46% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.98% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.54% | 91.11% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.96% | 97.21% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.92% | 96.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.42% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.96% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.89% | 91.19% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.15% | 96.61% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.50% | 93.56% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 81.92% | 98.59% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.79% | 96.47% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.38% | 91.24% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 102093875 |
| LOTUS | LTS0138436 |
| wikiData | Q104948999 |