Cystochromone E
| Internal ID | 02b9a3e3-4818-4a74-bd9b-ffabd7b22d6c |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones |
| IUPAC Name | 7-hydroxy-2-(2-hydroxypropyl)-5-(7,8,14-trihydroxy-14-methylpentadecyl)chromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H44O7/c1-19(29)15-22-18-25(33)27-20(16-21(30)17-26(27)35-22)11-7-4-5-8-12-23(31)24(32)13-9-6-10-14-28(2,3)34/h16-19,23-24,29-32,34H,4-15H2,1-3H3 |
| InChI Key | LVSJIUVBRUVOBV-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H44O7 |
| Molecular Weight | 492.60 g/mol |
| Exact Mass | 492.30870374 g/mol |
| Topological Polar Surface Area (TPSA) | 127.00 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 4.36 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 16 |
| 7-hydroxy-2-(2-hydroxypropyl)-5-(7,8,14-trihydroxy-14-methylpentadecyl)chromen-4-one |
| RefChem:130263 |
| CHEBI:213120 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9656 | 96.56% |
| Caco-2 | - | 0.7528 | 75.28% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.8429 | 84.29% |
| Subcellular localzation | Mitochondria | 0.7463 | 74.63% |
| OATP2B1 inhibitior | - | 0.8580 | 85.80% |
| OATP1B1 inhibitior | + | 0.8840 | 88.40% |
| OATP1B3 inhibitior | + | 0.9155 | 91.55% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.6896 | 68.96% |
| P-glycoprotein inhibitior | + | 0.6307 | 63.07% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.6122 | 61.22% |
| CYP2C9 substrate | - | 0.6054 | 60.54% |
| CYP2D6 substrate | - | 0.8169 | 81.69% |
| CYP3A4 inhibition | - | 0.7320 | 73.20% |
| CYP2C9 inhibition | - | 0.8895 | 88.95% |
| CYP2C19 inhibition | - | 0.7903 | 79.03% |
| CYP2D6 inhibition | - | 0.9371 | 93.71% |
| CYP1A2 inhibition | - | 0.5507 | 55.07% |
| CYP2C8 inhibition | - | 0.5782 | 57.82% |
| CYP inhibitory promiscuity | - | 0.9650 | 96.50% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.7082 | 70.82% |
| Eye corrosion | - | 0.9919 | 99.19% |
| Eye irritation | - | 0.9242 | 92.42% |
| Skin irritation | - | 0.7103 | 71.03% |
| Skin corrosion | - | 0.9404 | 94.04% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4409 | 44.09% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.7750 | 77.50% |
| skin sensitisation | - | 0.8392 | 83.92% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.7383 | 73.83% |
| Acute Oral Toxicity (c) | III | 0.6418 | 64.18% |
| Estrogen receptor binding | + | 0.8184 | 81.84% |
| Androgen receptor binding | + | 0.8219 | 82.19% |
| Thyroid receptor binding | - | 0.5093 | 50.93% |
| Glucocorticoid receptor binding | + | 0.6567 | 65.67% |
| Aromatase binding | + | 0.6017 | 60.17% |
| PPAR gamma | + | 0.6683 | 66.83% |
| Honey bee toxicity | - | 0.8330 | 83.30% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5976 | 59.76% |
| Fish aquatic toxicity | + | 0.9772 | 97.72% |
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 | 98.76% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.52% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 98.00% | 94.73% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 93.49% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.78% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.26% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.61% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.16% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.82% | 94.45% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 83.47% | 93.99% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.30% | 96.09% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 83.21% | 93.18% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 81.80% | 85.31% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 81.02% | 100.00% |
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 | 139587182 |
| LOTUS | LTS0240290 |
| wikiData | Q77559746 |