Avarone D
| Internal ID | 5507b8a1-15f6-4736-be63-54b9b87894ef |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Quinone and hydroquinone lipids > Prenylquinones |
| IUPAC Name | [2-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-3,6-dioxocyclohexa-1,4-dien-1-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H30O4/c1-14-7-6-8-20-22(14,4)12-11-15(2)23(20,5)13-17-18(25)9-10-19(26)21(17)27-16(3)24/h7,9-10,15,20H,6,8,11-13H2,1-5H3/t15-,20+,22+,23+/m0/s1 |
| InChI Key | LVTXQIOTYUWIRG-APQCTARYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C23H30O4 |
| Molecular Weight | 370.50 g/mol |
| Exact Mass | 370.21440943 g/mol |
| Topological Polar Surface Area (TPSA) | 60.40 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 4.70 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| 130203-70-2 |
| DTXSID30156408 |
| 2,5-Cyclohexadiene-1,4-dione, 2-(acetyloxy)-3-((1,2,3,4,4a,7,8,8a-octahydro-1,2,4a,5-tetramethyl-1-naphthalenyl)methyl)-, (1R-(1alpha,2beta,4alphabeta,8aalpha))- |
| [2-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-3,6-dioxocyclohexa-1,4-dien-1-yl] acetate |
| (2-(((1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)methyl)-3,6-dioxocyclohexa-1,4-dien-1-yl) acetate |
| RefChem:115736 |
| DTXCID8078899 |
| 6'-Acetoxyavarone |
| CHEMBL517033 |
| SCHEMBL31536035 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9926 | 99.26% |
| Caco-2 | + | 0.7047 | 70.47% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7458 | 74.58% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9261 | 92.61% |
| OATP1B3 inhibitior | + | 0.8760 | 87.60% |
| MATE1 inhibitior | - | 0.6400 | 64.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.7665 | 76.65% |
| P-glycoprotein inhibitior | + | 0.7595 | 75.95% |
| P-glycoprotein substrate | - | 0.8656 | 86.56% |
| CYP3A4 substrate | + | 0.6495 | 64.95% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9047 | 90.47% |
| CYP3A4 inhibition | - | 0.8126 | 81.26% |
| CYP2C9 inhibition | - | 0.8566 | 85.66% |
| CYP2C19 inhibition | - | 0.8337 | 83.37% |
| CYP2D6 inhibition | - | 0.9490 | 94.90% |
| CYP1A2 inhibition | - | 0.7777 | 77.77% |
| CYP2C8 inhibition | - | 0.7123 | 71.23% |
| CYP inhibitory promiscuity | - | 0.8055 | 80.55% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9243 | 92.43% |
| Carcinogenicity (trinary) | Non-required | 0.5753 | 57.53% |
| Eye corrosion | - | 0.9891 | 98.91% |
| Eye irritation | - | 0.9518 | 95.18% |
| Skin irritation | + | 0.5173 | 51.73% |
| Skin corrosion | - | 0.9705 | 97.05% |
| Ames mutagenesis | - | 0.7437 | 74.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8830 | 88.30% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | - | 0.5934 | 59.34% |
| skin sensitisation | - | 0.7209 | 72.09% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.5894 | 58.94% |
| Acute Oral Toxicity (c) | III | 0.6084 | 60.84% |
| Estrogen receptor binding | - | 0.5321 | 53.21% |
| Androgen receptor binding | + | 0.6138 | 61.38% |
| Thyroid receptor binding | + | 0.5180 | 51.80% |
| Glucocorticoid receptor binding | + | 0.7018 | 70.18% |
| Aromatase binding | + | 0.6247 | 62.47% |
| PPAR gamma | + | 0.6992 | 69.92% |
| Honey bee toxicity | - | 0.8678 | 86.78% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5450 | 54.50% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 95.38% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.71% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.45% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.52% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.35% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.06% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.25% | 82.69% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.78% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.70% | 90.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.11% | 94.45% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.59% | 91.07% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.50% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.15% | 89.00% |
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 | 452332 |
| LOTUS | LTS0259633 |
| wikiData | Q83024471 |