1-epi-citrinin H1
| Internal ID | 617b8b6f-085e-4ab5-9319-584373c021dc |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthenes |
| IUPAC Name | [(2R,3S)-3-[(1S,14S,15R)-11-hydroxy-4,12,14,15-tetramethyl-3,6-dioxo-8,16-dioxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),4,9(17),10,12-pentaen-5-yl]butan-2-yl] formate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H26O7/c1-9(13(5)29-8-25)18-12(4)21(27)20-23-19-16(31-24(20)22(18)28)7-15(26)11(3)17(19)10(2)14(6)30-23/h7-10,13-14,23,26H,1-6H3/t9-,10-,13-,14-,23+/m1/s1 |
| InChI Key | DPWQFCNWSJVFTQ-JCCUDNOASA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H26O7 |
| Molecular Weight | 426.50 g/mol |
| Exact Mass | 426.16785316 g/mol |
| Topological Polar Surface Area (TPSA) | 99.10 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 3.58 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9821 | 98.21% |
| Caco-2 | - | 0.5871 | 58.71% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7623 | 76.23% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8259 | 82.59% |
| OATP1B3 inhibitior | + | 0.9108 | 91.08% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.4688 | 46.88% |
| P-glycoprotein inhibitior | + | 0.6538 | 65.38% |
| P-glycoprotein substrate | - | 0.6600 | 66.00% |
| CYP3A4 substrate | + | 0.6059 | 60.59% |
| CYP2C9 substrate | - | 0.7925 | 79.25% |
| CYP2D6 substrate | - | 0.8804 | 88.04% |
| CYP3A4 inhibition | - | 0.7600 | 76.00% |
| CYP2C9 inhibition | - | 0.7797 | 77.97% |
| CYP2C19 inhibition | - | 0.6156 | 61.56% |
| CYP2D6 inhibition | - | 0.9097 | 90.97% |
| CYP1A2 inhibition | - | 0.7112 | 71.12% |
| CYP2C8 inhibition | + | 0.4829 | 48.29% |
| CYP inhibitory promiscuity | - | 0.5433 | 54.33% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9818 | 98.18% |
| Carcinogenicity (trinary) | Danger | 0.6034 | 60.34% |
| Eye corrosion | - | 0.9818 | 98.18% |
| Eye irritation | - | 0.8737 | 87.37% |
| Skin irritation | - | 0.5941 | 59.41% |
| Skin corrosion | - | 0.9635 | 96.35% |
| Ames mutagenesis | + | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7208 | 72.08% |
| Micronuclear | + | 0.8000 | 80.00% |
| Hepatotoxicity | - | 0.6875 | 68.75% |
| skin sensitisation | - | 0.7536 | 75.36% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.6281 | 62.81% |
| Acute Oral Toxicity (c) | II | 0.4337 | 43.37% |
| Estrogen receptor binding | + | 0.7504 | 75.04% |
| Androgen receptor binding | + | 0.7440 | 74.40% |
| Thyroid receptor binding | - | 0.5373 | 53.73% |
| Glucocorticoid receptor binding | + | 0.6929 | 69.29% |
| Aromatase binding | - | 0.5786 | 57.86% |
| PPAR gamma | + | 0.6820 | 68.20% |
| Honey bee toxicity | - | 0.8325 | 83.25% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9819 | 98.19% |
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 | 97.55% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.90% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.77% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.64% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.00% | 86.33% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 91.93% | 93.40% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.88% | 90.71% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.99% | 91.49% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.78% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.14% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.30% | 94.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.55% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.36% | 99.17% |
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 | 146682884 |
| LOTUS | LTS0039817 |
| wikiData | Q104986753 |