Cystochromone F
| Internal ID | 42c6a1d6-3893-4d61-94b1-975a8561c636 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | 5-(14-hydroxy-14-methyl-6-oxopentadecyl)-2-(2-hydroxypropyl)-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=CC3=O)CC(C)O)CCCCCC(=O)CCCCCCCC(C)(C)O)O)O)O |
| SMILES (Isomeric) | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=CC3=O)CC(C)O)CCCCCC(=O)CCCCCCCC(C)(C)O)O)O)O |
| InChI | InChI=1S/C34H52O10/c1-21(35)17-25-19-27(37)29-23(13-9-8-11-15-24(36)14-10-6-5-7-12-16-34(3,4)41)18-26(20-28(29)43-25)44-33-32(40)31(39)30(38)22(2)42-33/h18-22,30-33,35,38-41H,5-17H2,1-4H3/t21?,22-,30-,31+,32+,33-/m0/s1 |
| InChI Key | CCECQTYASQQDFO-XRAPCCOVSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C34H52O10 |
| Molecular Weight | 620.80 g/mol |
| Exact Mass | 620.35604785 g/mol |
| Topological Polar Surface Area (TPSA) | 163.00 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 4.10 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 18 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7446 | 74.46% |
| Caco-2 | - | 0.8477 | 84.77% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7345 | 73.45% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8934 | 89.34% |
| OATP1B3 inhibitior | - | 0.2417 | 24.17% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.8601 | 86.01% |
| P-glycoprotein inhibitior | + | 0.7031 | 70.31% |
| P-glycoprotein substrate | + | 0.5893 | 58.93% |
| CYP3A4 substrate | + | 0.6592 | 65.92% |
| CYP2C9 substrate | - | 0.8149 | 81.49% |
| CYP2D6 substrate | - | 0.8604 | 86.04% |
| CYP3A4 inhibition | - | 0.6775 | 67.75% |
| CYP2C9 inhibition | - | 0.9110 | 91.10% |
| CYP2C19 inhibition | - | 0.8934 | 89.34% |
| CYP2D6 inhibition | - | 0.9522 | 95.22% |
| CYP1A2 inhibition | - | 0.8362 | 83.62% |
| CYP2C8 inhibition | + | 0.5725 | 57.25% |
| CYP inhibitory promiscuity | - | 0.9754 | 97.54% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6909 | 69.09% |
| Eye corrosion | - | 0.9923 | 99.23% |
| Eye irritation | - | 0.9192 | 91.92% |
| Skin irritation | - | 0.7038 | 70.38% |
| Skin corrosion | - | 0.9328 | 93.28% |
| Ames mutagenesis | - | 0.5764 | 57.64% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4540 | 45.40% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.7572 | 75.72% |
| skin sensitisation | - | 0.9111 | 91.11% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.9272 | 92.72% |
| Acute Oral Toxicity (c) | III | 0.4433 | 44.33% |
| Estrogen receptor binding | + | 0.7705 | 77.05% |
| Androgen receptor binding | + | 0.6030 | 60.30% |
| Thyroid receptor binding | - | 0.6114 | 61.14% |
| Glucocorticoid receptor binding | + | 0.6385 | 63.85% |
| Aromatase binding | + | 0.6195 | 61.95% |
| PPAR gamma | + | 0.6279 | 62.79% |
| Honey bee toxicity | - | 0.7144 | 71.44% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5876 | 58.76% |
| Fish aquatic toxicity | + | 0.9925 | 99.25% |
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 | 99.55% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.62% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 97.77% | 94.73% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 95.99% | 85.31% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.33% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.22% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.74% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.65% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 92.07% | 90.71% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 88.79% | 97.36% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.52% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.24% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.60% | 95.56% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 82.58% | 89.63% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.88% | 95.71% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 81.08% | 93.18% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 80.56% | 83.57% |
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 | 132555459 |
| LOTUS | LTS0065775 |
| wikiData | Q77625106 |