Chloropupukeanone A
| Internal ID | 9f07f760-9866-40cd-87b6-a06ed36a7367 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters > o-Hydroxybenzoic acid esters |
| IUPAC Name | methyl (1S,3S,6R,7S)-7-chloro-4-[(1R,2R,5S,6S)-2-(2,6-dihydroxy-4-methylbenzoyl)oxy-5-hydroxy-1-(3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-3-hydroxy-6-methyl-2,8-dioxotricyclo[4.3.1.03,7]dec-4-ene-1-carboxylate |
| SMILES (Canonical) | CC1=CC(=C(C(=C1)O)C(=O)OC2C(=CC(C3C2(O3)CC=C(C)C)O)C4=CC5(CC6(CC(=O)C5(C4(C6=O)O)Cl)C(=O)OC)C)O |
| SMILES (Isomeric) | CC1=CC(=C(C(=C1)O)C(=O)O[C@@H]2C(=C[C@@H]([C@H]3[C@@]2(O3)CC=C(C)C)O)C4=C[C@]5(C[C@@]6(CC(=O)[C@]5([C@]4(C6=O)O)Cl)C(=O)OC)C)O |
| InChI | InChI=1S/C32H33ClO11/c1-14(2)6-7-30-23(43-25(38)22-18(34)8-15(3)9-19(22)35)16(10-20(36)24(30)44-30)17-11-28(4)13-29(27(40)42-5)12-21(37)32(28,33)31(17,41)26(29)39/h6,8-11,20,23-24,34-36,41H,7,12-13H2,1-5H3/t20-,23+,24-,28-,29+,30+,31-,32-/m0/s1 |
| InChI Key | OREOZQNTHRYERA-VNELKZGHSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C32H33ClO11 |
| Molecular Weight | 629.00 g/mol |
| Exact Mass | 628.1711396 g/mol |
| Topological Polar Surface Area (TPSA) | 180.00 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 2.49 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9841 | 98.41% |
| Caco-2 | - | 0.8418 | 84.18% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.6060 | 60.60% |
| OATP2B1 inhibitior | - | 0.5760 | 57.60% |
| OATP1B1 inhibitior | + | 0.8221 | 82.21% |
| OATP1B3 inhibitior | + | 0.8535 | 85.35% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9419 | 94.19% |
| P-glycoprotein inhibitior | + | 0.7559 | 75.59% |
| P-glycoprotein substrate | + | 0.6729 | 67.29% |
| CYP3A4 substrate | + | 0.7196 | 71.96% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8676 | 86.76% |
| CYP3A4 inhibition | - | 0.6839 | 68.39% |
| CYP2C9 inhibition | - | 0.6230 | 62.30% |
| CYP2C19 inhibition | - | 0.6103 | 61.03% |
| CYP2D6 inhibition | - | 0.8601 | 86.01% |
| CYP1A2 inhibition | - | 0.7295 | 72.95% |
| CYP2C8 inhibition | + | 0.7335 | 73.35% |
| CYP inhibitory promiscuity | + | 0.5638 | 56.38% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8549 | 85.49% |
| Carcinogenicity (trinary) | Non-required | 0.4773 | 47.73% |
| Eye corrosion | - | 0.9872 | 98.72% |
| Eye irritation | - | 0.9130 | 91.30% |
| Skin irritation | - | 0.7277 | 72.77% |
| Skin corrosion | - | 0.9245 | 92.45% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6676 | 66.76% |
| Micronuclear | - | 0.5900 | 59.00% |
| Hepatotoxicity | + | 0.6302 | 63.02% |
| skin sensitisation | - | 0.7987 | 79.87% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.7043 | 70.43% |
| Acute Oral Toxicity (c) | III | 0.3488 | 34.88% |
| Estrogen receptor binding | + | 0.7939 | 79.39% |
| Androgen receptor binding | + | 0.7815 | 78.15% |
| Thyroid receptor binding | + | 0.6460 | 64.60% |
| Glucocorticoid receptor binding | + | 0.7919 | 79.19% |
| Aromatase binding | + | 0.7009 | 70.09% |
| PPAR gamma | + | 0.7050 | 70.50% |
| Honey bee toxicity | - | 0.6946 | 69.46% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| 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 | 99.33% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 99.32% | 94.45% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 96.07% | 92.94% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.11% | 94.73% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 91.60% | 91.24% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.97% | 91.19% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 89.62% | 85.30% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.43% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.10% | 94.75% |
| CHEMBL301 | P24941 | Cyclin-dependent kinase 2 | 88.14% | 91.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.14% | 94.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 85.95% | 96.90% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.13% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.43% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.26% | 96.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.92% | 96.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.39% | 99.17% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.28% | 89.34% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 81.11% | 90.93% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.75% | 85.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 45102453 |
| LOTUS | LTS0215332 |
| wikiData | Q105197501 |