5'-Epichaetoviridin A
| Internal ID | 7612cc2f-ad03-426f-b8ea-c9518bff2e32 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | (6aS)-5-chloro-9-[(2S,3S)-3-hydroxy-2-methylbutanoyl]-6a-methyl-3-[(E,3S)-3-methylpent-1-enyl]furo[2,3-h]isochromene-6,8-dione |
| SMILES (Canonical) | CCC(C)C=CC1=CC2=C(C(=O)C3(C(=C(C(=O)O3)C(=O)C(C)C(C)O)C2=CO1)C)Cl |
| SMILES (Isomeric) | CC[C@H](C)/C=C/C1=CC2=C(C(=O)[C@@]3(C(=C(C(=O)O3)C(=O)[C@@H](C)[C@H](C)O)C2=CO1)C)Cl |
| InChI | InChI=1S/C23H25ClO6/c1-6-11(2)7-8-14-9-15-16(10-29-14)18-17(20(26)12(3)13(4)25)22(28)30-23(18,5)21(27)19(15)24/h7-13,25H,6H2,1-5H3/b8-7+/t11-,12-,13-,23-/m0/s1 |
| InChI Key | HWSQVPGTQUYLEQ-XURDPWNDSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C23H25ClO6 |
| Molecular Weight | 432.90 g/mol |
| Exact Mass | 432.1339662 g/mol |
| Topological Polar Surface Area (TPSA) | 89.90 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 3.66 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| CHEBI:67615 |
| 5'-epi-Chaetoviridin A |
| CHEMBL1802155 |
| DTXSID301100729 |
| Q27136082 |
| (6aS)-5-Chloro-9-[(2S,3S)-3-hydroxy-2-methyl-1-oxobutyl]-6a-methyl-3-[(1E,3S)-3-methyl-1-penten-1-yl]-6H-furo[2,3-h]-2-benzopyran-6,8(6aH)-dione |
| (6aS)-5-chloro-9-[(2S,3S)-3-hydroxy-2-methylbutanoyl]-6a-methyl-3-[(1E,3S)-3-methylpent-1-en-1-yl]-6H-furo[2,3-h]isochromene-6,8(6aH)-dione |
| 1071868-68-2 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9916 | 99.16% |
| Caco-2 | + | 0.5906 | 59.06% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.5978 | 59.78% |
| OATP2B1 inhibitior | - | 0.8605 | 86.05% |
| OATP1B1 inhibitior | + | 0.7477 | 74.77% |
| OATP1B3 inhibitior | + | 0.8773 | 87.73% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9384 | 93.84% |
| P-glycoprotein inhibitior | - | 0.4416 | 44.16% |
| P-glycoprotein substrate | - | 0.6163 | 61.63% |
| CYP3A4 substrate | + | 0.6667 | 66.67% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8947 | 89.47% |
| CYP3A4 inhibition | - | 0.7047 | 70.47% |
| CYP2C9 inhibition | - | 0.6825 | 68.25% |
| CYP2C19 inhibition | - | 0.7803 | 78.03% |
| CYP2D6 inhibition | - | 0.9027 | 90.27% |
| CYP1A2 inhibition | - | 0.8408 | 84.08% |
| CYP2C8 inhibition | + | 0.6308 | 63.08% |
| CYP inhibitory promiscuity | - | 0.6771 | 67.71% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8819 | 88.19% |
| Carcinogenicity (trinary) | Danger | 0.7245 | 72.45% |
| Eye corrosion | - | 0.9801 | 98.01% |
| Eye irritation | - | 0.9425 | 94.25% |
| Skin irritation | - | 0.5683 | 56.83% |
| Skin corrosion | - | 0.8898 | 88.98% |
| Ames mutagenesis | + | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4092 | 40.92% |
| Micronuclear | - | 0.5800 | 58.00% |
| Hepatotoxicity | + | 0.6103 | 61.03% |
| skin sensitisation | - | 0.7446 | 74.46% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.7626 | 76.26% |
| Acute Oral Toxicity (c) | III | 0.5163 | 51.63% |
| Estrogen receptor binding | + | 0.8377 | 83.77% |
| Androgen receptor binding | + | 0.7584 | 75.84% |
| Thyroid receptor binding | + | 0.5751 | 57.51% |
| Glucocorticoid receptor binding | + | 0.7769 | 77.69% |
| Aromatase binding | + | 0.5740 | 57.40% |
| PPAR gamma | + | 0.7522 | 75.22% |
| Honey bee toxicity | - | 0.8035 | 80.35% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9886 | 98.86% |
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 |
|---|---|---|---|---|
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 98.12% | 89.63% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.91% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.82% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.21% | 90.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.83% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.58% | 94.45% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 87.18% | 85.94% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 86.62% | 86.92% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.45% | 96.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.20% | 89.34% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.18% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.08% | 86.33% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.94% | 96.61% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.86% | 96.09% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 81.05% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.97% | 90.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.62% | 95.93% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 53262700 |
| LOTUS | LTS0162811 |
| wikiData | Q27136082 |