Cylindrol A4
| Internal ID | dbb9d950-b7fc-409c-8da8-3032ae41ae8c |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Benzaldehydes > Hydroxybenzaldehydes |
| IUPAC Name | [(E,2R)-5-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3-methyl-1-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-3-en-2-yl] 3-methylbutanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H39ClO6/c1-15(2)12-24(32)35-23(13-28(7)17(4)9-11-22(31)19(28)6)16(3)8-10-20-26(33)21(14-30)18(5)25(29)27(20)34/h8,14-15,17,19,23,33-34H,9-13H2,1-7H3/b16-8+/t17-,19+,23-,28+/m1/s1 |
| InChI Key | CJUHWKPMXGYAGR-CVGSNDQKSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H39ClO6 |
| Molecular Weight | 507.10 g/mol |
| Exact Mass | 506.2435167 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 7.00 |
| Atomic LogP (AlogP) | 6.35 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 9 |
| SCHEMBL22848062 |
| NCGC00384856-01![(E,2R)-5-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3-methyl-1-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-3-en-2-yl] 3-methylbutanoate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9895 | 98.95% |
| Caco-2 | - | 0.6672 | 66.72% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.9117 | 91.17% |
| OATP2B1 inhibitior | - | 0.8582 | 85.82% |
| OATP1B1 inhibitior | + | 0.7156 | 71.56% |
| OATP1B3 inhibitior | - | 0.2508 | 25.08% |
| MATE1 inhibitior | - | 0.6600 | 66.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9550 | 95.50% |
| P-glycoprotein inhibitior | + | 0.7155 | 71.55% |
| P-glycoprotein substrate | + | 0.5834 | 58.34% |
| CYP3A4 substrate | + | 0.7036 | 70.36% |
| CYP2C9 substrate | - | 0.5942 | 59.42% |
| CYP2D6 substrate | - | 0.8782 | 87.82% |
| CYP3A4 inhibition | - | 0.8526 | 85.26% |
| CYP2C9 inhibition | + | 0.6079 | 60.79% |
| CYP2C19 inhibition | - | 0.5834 | 58.34% |
| CYP2D6 inhibition | - | 0.9082 | 90.82% |
| CYP1A2 inhibition | - | 0.6950 | 69.50% |
| CYP2C8 inhibition | + | 0.5735 | 57.35% |
| CYP inhibitory promiscuity | - | 0.6762 | 67.62% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7893 | 78.93% |
| Carcinogenicity (trinary) | Non-required | 0.6630 | 66.30% |
| Eye corrosion | - | 0.9917 | 99.17% |
| Eye irritation | - | 0.9334 | 93.34% |
| Skin irritation | - | 0.7145 | 71.45% |
| Skin corrosion | - | 0.9487 | 94.87% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4331 | 43.31% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.5907 | 59.07% |
| skin sensitisation | - | 0.6989 | 69.89% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.6328 | 63.28% |
| Acute Oral Toxicity (c) | III | 0.4856 | 48.56% |
| Estrogen receptor binding | + | 0.8266 | 82.66% |
| Androgen receptor binding | + | 0.6956 | 69.56% |
| Thyroid receptor binding | + | 0.6302 | 63.02% |
| Glucocorticoid receptor binding | + | 0.8148 | 81.48% |
| Aromatase binding | + | 0.7886 | 78.86% |
| PPAR gamma | + | 0.7621 | 76.21% |
| Honey bee toxicity | - | 0.7308 | 73.08% |
| Biodegradation | - | 0.7750 | 77.50% |
| 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 | 98.13% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.40% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.22% | 98.95% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 94.05% | 98.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.63% | 94.45% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 86.61% | 98.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.35% | 91.19% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.92% | 96.77% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.31% | 100.00% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 85.26% | 96.12% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.07% | 96.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.85% | 96.47% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.09% | 90.08% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 82.86% | 95.34% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.21% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.16% | 97.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.60% | 91.07% |
| CHEMBL4805 | Q99572 | P2X purinoceptor 7 | 81.34% | 97.50% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.27% | 96.90% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.17% | 93.56% |
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 | 10744198 |
| LOTUS | LTS0140279 |
| wikiData | Q77424888 |