Betaenone F
| Internal ID | c94f6c7d-bf23-4209-97a6-295f36a515a8 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Acyloins |
| IUPAC Name | [3-[(1R,2R,3S,4aS,6R,8R,8aS)-2-[(2R)-butan-2-yl]-3,6-dihydroxy-1,3,6,8-tetramethyl-4-oxo-2,4a,5,7,8,8a-hexahydronaphthalen-1-yl]-3-oxopropyl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H38O6/c1-8-13(2)19-22(6,17(25)9-10-29-15(4)24)18-14(3)11-21(5,27)12-16(18)20(26)23(19,7)28/h13-14,16,18-19,27-28H,8-12H2,1-7H3/t13-,14-,16+,18+,19-,21-,22-,23+/m1/s1 |
| InChI Key | FLFBDTRJVACJLZ-JPNFTQASSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C23H38O6 |
| Molecular Weight | 410.50 g/mol |
| Exact Mass | 410.26683893 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.92 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| 3PA5373MPV |
| UNII-3PA5373MPV |
| 85269-24-5 |
| 1(2H)-Naphthalenone, 4-(3-(acetyloxy)-1-oxopropyl)octahydro-2,7-dihydroxy-2,4,5,7-tetramethyl-3-((1R)-1-methylpropyl)-, (2S,3R,4R,4aS,5R,7R,8aS)- |
| 1(2H)-Naphthalenone, 4-(3-(acetyloxy)-1-oxopropyl)octahydro-2,7-dihydroxy-2,4,5,7-tetramethyl-3-(1-methylpropyl)-, (2S-(2alpha,3beta(S*),4beta,4abeta,5beta,7alpha,8aalpha))- |
| 1(2H)-NAPHTHALENONE, 4-(3-(ACETYLOXY)-1-OXOPROPYL)OCTAHYDRO-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.))- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9750 | 97.50% |
| Caco-2 | + | 0.5433 | 54.33% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7844 | 78.44% |
| OATP2B1 inhibitior | - | 0.8607 | 86.07% |
| OATP1B1 inhibitior | + | 0.8942 | 89.42% |
| OATP1B3 inhibitior | + | 0.9369 | 93.69% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.6484 | 64.84% |
| P-glycoprotein inhibitior | - | 0.6367 | 63.67% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.6442 | 64.42% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8635 | 86.35% |
| CYP3A4 inhibition | - | 0.7459 | 74.59% |
| CYP2C9 inhibition | - | 0.9043 | 90.43% |
| CYP2C19 inhibition | - | 0.9241 | 92.41% |
| CYP2D6 inhibition | - | 0.9505 | 95.05% |
| CYP1A2 inhibition | - | 0.7975 | 79.75% |
| CYP2C8 inhibition | - | 0.7192 | 71.92% |
| CYP inhibitory promiscuity | - | 0.9416 | 94.16% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6643 | 66.43% |
| Eye corrosion | - | 0.9919 | 99.19% |
| Eye irritation | - | 0.9013 | 90.13% |
| Skin irritation | + | 0.5099 | 50.99% |
| Skin corrosion | - | 0.9431 | 94.31% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7789 | 77.89% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.5699 | 56.99% |
| skin sensitisation | - | 0.9098 | 90.98% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7825 | 78.25% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.7100 | 71.00% |
| Acute Oral Toxicity (c) | III | 0.6850 | 68.50% |
| Estrogen receptor binding | + | 0.7950 | 79.50% |
| Androgen receptor binding | + | 0.6411 | 64.11% |
| Thyroid receptor binding | + | 0.5178 | 51.78% |
| Glucocorticoid receptor binding | + | 0.7304 | 73.04% |
| Aromatase binding | + | 0.5405 | 54.05% |
| PPAR gamma | - | 0.5860 | 58.60% |
| Honey bee toxicity | - | 0.7914 | 79.14% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5250 | 52.50% |
| Fish aquatic toxicity | + | 0.9643 | 96.43% |
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 | 99.60% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.47% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.03% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.58% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.91% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.73% | 97.09% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 88.21% | 97.21% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.94% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.84% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.32% | 85.14% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.91% | 82.69% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.65% | 91.24% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.58% | 93.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.29% | 100.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 80.93% | 89.05% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 102093874 |
| LOTUS | LTS0117095 |
| wikiData | Q104997018 |