Ilicicolin E
| Internal ID | a4285116-14e5-40c0-ba22-6bdc8208ddb7 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Benzaldehydes > Hydroxybenzaldehydes |
| IUPAC Name | 5-chloro-2,4-dihydroxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1S,2R,6R)-1,2,6-trimethyl-5-oxocyclohex-3-en-1-yl]penta-2,4-dienyl]benzaldehyde |
| SMILES (Canonical) | CC1C=CC(=O)C(C1(C)C=CC(=CCC2=C(C(=C(C(=C2O)Cl)C)C=O)O)C)C |
| SMILES (Isomeric) | C[C@@H]1C=CC(=O)[C@@H]([C@@]1(C)/C=C/C(=C/CC2=C(C(=C(C(=C2O)Cl)C)C=O)O)/C)C |
| InChI | InChI=1S/C23H27ClO4/c1-13(10-11-23(5)14(2)7-9-19(26)16(23)4)6-8-17-21(27)18(12-25)15(3)20(24)22(17)28/h6-7,9-12,14,16,27-28H,8H2,1-5H3/b11-10+,13-6+/t14-,16+,23+/m1/s1 |
| InChI Key | ZLAQYJKDQSZARB-FLDGXQSCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H27ClO4 |
| Molecular Weight | 402.90 g/mol |
| Exact Mass | 402.1597870 g/mol |
| Topological Polar Surface Area (TPSA) | 74.60 Ų |
| XlogP | 6.20 |
| Atomic LogP (AlogP) | 5.33 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| Cylindrochlorin |
| 23887-67-4 |
| 3-Chloro-4,6-dihydroxy-2-methyl-5-(3-methyl-5-(1,2,6-trimethyl-5-oxo-3-cyclohexen-1-yl)-2,4-pentadienyl)benzaldehyde (1S-(1alpha(2E,4E),2beta,6beta))- |
| beta-Resorcylaldehyde, 5-chloro-6-methyl-3-(3-methyl-5-(1,2,6-trimethyl-5-oxo-3-cyclohexen-1-yl)-2,4-pentadienyl)- |
| Benzaldehyde, 3-chloro-4,6-dihydroxy-2-methyl-5-(3-methyl-5-(1,2,6-trimethyl-5-oxo-3-cyclohexen-1-yl)-2,4-pentadienyl)-, (1S-(1alpha(2E,4E),2beta,6beta))- |
| 5-chloro-2,4-dihydroxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1S,2R,6R)-1,2,6-trimethyl-5-oxocyclohex-3-en-1-yl]penta-2,4-dienyl]benzaldehyde |
| 5-chloro-2,4-dihydroxy-6-methyl-3-((2E,4E)-3-methyl-5-((1S,2R,6R)-1,2,6-trimethyl-5-oxocyclohex-3-en-1-yl)penta-2,4-dienyl)benzaldehyde |
| RefChem:147849 |
| SCHEMBL12587057 |
| SCHEMBL30944777 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9901 | 99.01% |
| Caco-2 | - | 0.5333 | 53.33% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8576 | 85.76% |
| OATP2B1 inhibitior | - | 0.7151 | 71.51% |
| OATP1B1 inhibitior | + | 0.7231 | 72.31% |
| OATP1B3 inhibitior | + | 0.9042 | 90.42% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9640 | 96.40% |
| P-glycoprotein inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein substrate | - | 0.6119 | 61.19% |
| CYP3A4 substrate | + | 0.6559 | 65.59% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8658 | 86.58% |
| CYP3A4 inhibition | - | 0.8919 | 89.19% |
| CYP2C9 inhibition | + | 0.7410 | 74.10% |
| CYP2C19 inhibition | + | 0.7300 | 73.00% |
| CYP2D6 inhibition | - | 0.8331 | 83.31% |
| CYP1A2 inhibition | - | 0.6004 | 60.04% |
| CYP2C8 inhibition | + | 0.5455 | 54.55% |
| CYP inhibitory promiscuity | + | 0.7710 | 77.10% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7140 | 71.40% |
| Carcinogenicity (trinary) | Non-required | 0.6535 | 65.35% |
| Eye corrosion | - | 0.9847 | 98.47% |
| Eye irritation | - | 0.8994 | 89.94% |
| Skin irritation | - | 0.6181 | 61.81% |
| Skin corrosion | - | 0.8580 | 85.80% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8079 | 80.79% |
| Micronuclear | - | 0.5300 | 53.00% |
| Hepatotoxicity | + | 0.6073 | 60.73% |
| skin sensitisation | + | 0.5325 | 53.25% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.7166 | 71.66% |
| Acute Oral Toxicity (c) | III | 0.5623 | 56.23% |
| Estrogen receptor binding | + | 0.9238 | 92.38% |
| Androgen receptor binding | + | 0.7054 | 70.54% |
| Thyroid receptor binding | + | 0.8324 | 83.24% |
| Glucocorticoid receptor binding | + | 0.8182 | 81.82% |
| Aromatase binding | + | 0.7403 | 74.03% |
| PPAR gamma | + | 0.8570 | 85.70% |
| Honey bee toxicity | - | 0.8819 | 88.19% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.93% | 95.56% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 94.79% | 98.11% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.95% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.76% | 94.73% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.38% | 94.75% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 91.16% | 96.90% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.49% | 89.34% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.92% | 86.33% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.84% | 98.75% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.60% | 86.92% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.50% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.10% | 94.45% |
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 | 6445155 |
| LOTUS | LTS0224490 |
| wikiData | Q76387225 |