Cylindrol A
| Internal ID | 30d46285-a2dd-4857-8755-47ee05d5acb6 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Benzaldehydes > Hydroxybenzaldehydes |
| IUPAC Name | [(E,2R)-5-(3-formyl-2,6-dihydroxy-4-methylphenyl)-3-methyl-1-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-3-en-2-yl] propanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H36O6/c1-7-24(30)32-23(13-26(6)17(4)9-11-21(28)18(26)5)15(2)8-10-19-22(29)12-16(3)20(14-27)25(19)31/h8,12,14,17-18,23,29,31H,7,9-11,13H2,1-6H3/b15-8+/t17-,18+,23-,26+/m1/s1 |
| InChI Key | VLFRJRBSRCFKPU-AXNCTASFSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C26H36O6 |
| Molecular Weight | 444.60 g/mol |
| Exact Mass | 444.25118886 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 5.06 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| CHEMBL318783 |
| BDBM50059845 |
| [(E,2R)-5-(3-formyl-2,6-dihydroxy-4-methylphenyl)-3-methyl-1-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-3-en-2-yl] propanoate |
| Propionic acid (E)-(R)-4-(3-formyl-2,6-dihydroxy-4-methyl-phenyl)-2-methyl-1-((1S,2R,6R)-1,2,6-trimethyl-3-oxo-cyclohexylmethyl)-but-2-enyl ester |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9916 | 99.16% |
| Caco-2 | - | 0.5232 | 52.32% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.8843 | 88.43% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8114 | 81.14% |
| OATP1B3 inhibitior | + | 0.8164 | 81.64% |
| MATE1 inhibitior | - | 0.5800 | 58.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9448 | 94.48% |
| P-glycoprotein inhibitior | + | 0.7483 | 74.83% |
| P-glycoprotein substrate | + | 0.5375 | 53.75% |
| CYP3A4 substrate | + | 0.6749 | 67.49% |
| CYP2C9 substrate | - | 0.5936 | 59.36% |
| CYP2D6 substrate | - | 0.8764 | 87.64% |
| CYP3A4 inhibition | - | 0.6534 | 65.34% |
| CYP2C9 inhibition | - | 0.5546 | 55.46% |
| CYP2C19 inhibition | + | 0.5412 | 54.12% |
| CYP2D6 inhibition | - | 0.8987 | 89.87% |
| CYP1A2 inhibition | - | 0.6338 | 63.38% |
| CYP2C8 inhibition | + | 0.6277 | 62.77% |
| CYP inhibitory promiscuity | - | 0.6617 | 66.17% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8678 | 86.78% |
| Carcinogenicity (trinary) | Non-required | 0.6914 | 69.14% |
| Eye corrosion | - | 0.9929 | 99.29% |
| Eye irritation | - | 0.9059 | 90.59% |
| Skin irritation | - | 0.7229 | 72.29% |
| Skin corrosion | - | 0.9637 | 96.37% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3731 | 37.31% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.6451 | 64.51% |
| skin sensitisation | - | 0.7110 | 71.10% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.8940 | 89.40% |
| Acute Oral Toxicity (c) | III | 0.4575 | 45.75% |
| Estrogen receptor binding | + | 0.8553 | 85.53% |
| Androgen receptor binding | + | 0.6264 | 62.64% |
| Thyroid receptor binding | + | 0.5894 | 58.94% |
| Glucocorticoid receptor binding | + | 0.8076 | 80.76% |
| Aromatase binding | + | 0.7295 | 72.95% |
| PPAR gamma | + | 0.7618 | 76.18% |
| Honey bee toxicity | - | 0.7662 | 76.62% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| 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 | 98.60% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.31% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.40% | 95.56% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 94.16% | 98.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.21% | 89.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 91.98% | 93.40% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.30% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.79% | 91.49% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.67% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.32% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.59% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.83% | 97.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.70% | 93.03% |
| CHEMBL233 | P35372 | Mu opioid receptor | 82.68% | 97.93% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 82.38% | 80.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.23% | 95.89% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 81.27% | 93.18% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 81.07% | 90.24% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.69% | 94.75% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 80.36% | 96.12% |
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 | 10456134 |
| LOTUS | LTS0273076 |
| wikiData | Q77386158 |