Avarol C
| Internal ID | 9a2bc23d-0b91-41f3-b8d3-262076f7f3c9 |
| Taxonomy | Benzenoids > Phenol esters |
| IUPAC Name | [2-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-3,6-dihydroxyphenyl] acetate |
| SMILES (Canonical) | CC1CCC2(C(C1(C)CC3=C(C=CC(=C3OC(=O)C)O)O)CCC=C2C)C |
| SMILES (Isomeric) | C[C@H]1CC[C@]2([C@H]([C@]1(C)CC3=C(C=CC(=C3OC(=O)C)O)O)CCC=C2C)C |
| InChI | InChI=1S/C23H32O4/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/h7,9-10,15,20,25-26H,6,8,11-13H2,1-5H3/t15-,20+,22+,23+/m0/s1 |
| InChI Key | QALBXSHCQOFDPS-APQCTARYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C23H32O4 |
| Molecular Weight | 372.50 g/mol |
| Exact Mass | 372.23005950 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 5.70 |
| Atomic LogP (AlogP) | 5.36 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| 6'-Acetoxyavarol |
| Avarone C |
| 130203-69-9 |
| 1,2,4-Benzenetriol, 3-((1,2,3,4,4a,7,8,8a-octahydro-1,2,4a,5-tetramethyl-1-naphthalenyl)methyl)-, 2-acetate, (1R-(1alpha,2beta,4alphabeta,8aalpha))- |
| CHEMBL518102 |
| DTXSID70156407 |
| [2-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-3,6-dihydroxy-phenyl] acetate |
| 1,2,4-Benzenetriol, 3-[(1,2,3,4,4a,7,8,8a-octahydro-1,2,4a,5-tetramethyl-1-naphthalenyl)methyl]-, 2-acetate, [1R-(1.alpha.,2.beta.,4.alpha..beta.,8a.alpha.)]- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9926 | 99.26% |
| Caco-2 | + | 0.7085 | 70.85% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.8161 | 81.61% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9142 | 91.42% |
| OATP1B3 inhibitior | - | 0.3572 | 35.72% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.7129 | 71.29% |
| P-glycoprotein inhibitior | - | 0.4839 | 48.39% |
| P-glycoprotein substrate | - | 0.8873 | 88.73% |
| CYP3A4 substrate | + | 0.6137 | 61.37% |
| CYP2C9 substrate | + | 0.6048 | 60.48% |
| CYP2D6 substrate | - | 0.8127 | 81.27% |
| CYP3A4 inhibition | - | 0.8449 | 84.49% |
| CYP2C9 inhibition | - | 0.5774 | 57.74% |
| CYP2C19 inhibition | + | 0.5606 | 56.06% |
| CYP2D6 inhibition | - | 0.8941 | 89.41% |
| CYP1A2 inhibition | + | 0.7992 | 79.92% |
| CYP2C8 inhibition | + | 0.4613 | 46.13% |
| CYP inhibitory promiscuity | - | 0.6155 | 61.55% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9543 | 95.43% |
| Carcinogenicity (trinary) | Non-required | 0.6244 | 62.44% |
| Eye corrosion | - | 0.9941 | 99.41% |
| Eye irritation | - | 0.8971 | 89.71% |
| Skin irritation | - | 0.5890 | 58.90% |
| Skin corrosion | - | 0.9611 | 96.11% |
| Ames mutagenesis | - | 0.7766 | 77.66% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8506 | 85.06% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.6084 | 60.84% |
| skin sensitisation | - | 0.7581 | 75.81% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.5816 | 58.16% |
| Acute Oral Toxicity (c) | III | 0.4500 | 45.00% |
| Estrogen receptor binding | + | 0.6436 | 64.36% |
| Androgen receptor binding | + | 0.6450 | 64.50% |
| Thyroid receptor binding | + | 0.6783 | 67.83% |
| Glucocorticoid receptor binding | + | 0.7613 | 76.13% |
| Aromatase binding | + | 0.6805 | 68.05% |
| PPAR gamma | + | 0.6713 | 67.13% |
| Honey bee toxicity | - | 0.8299 | 82.99% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5505 | 55.05% |
| 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 | 97.89% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.18% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.06% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.08% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.44% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.85% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.77% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.36% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.06% | 100.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 81.49% | 94.80% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.63% | 90.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.33% | 96.95% |
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 | 452331 |
| LOTUS | LTS0074427 |
| wikiData | Q83024469 |