Chloropestolide F
| Internal ID | b1d43bab-826d-4056-aa3f-a7f05453f8f2 |
| Taxonomy | Organoheterocyclic compounds > Oxepanes |
| IUPAC Name | (2R,4'aR,5'E,8'aS)-3'-chloro-5'-[(1R,2R,5S,6S)-2,5-dihydroxy-1-(3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]heptan-3-ylidene]-5-hydroxy-8'a-(2-hydroxyacetyl)-4'-methoxy-7,7'-dimethylspiro[1,3-benzodioxine-2,1'-4a,8-dihydronaphthalene]-2',4-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C33H35ClO11/c1-14(2)6-7-32-27(39)18(11-20(37)29(32)44-32)17-8-16(4)12-31(22(38)13-35)24(17)26(42-5)25(34)28(40)33(31)43-21-10-15(3)9-19(36)23(21)30(41)45-33/h6,8-10,20,24,27,29,35-37,39H,7,11-13H2,1-5H3/b18-17+/t20-,24-,27+,29-,31+,32+,33-/m0/s1 |
| InChI Key | BETJPYMBAGJTRK-RCCJNJTDSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C33H35ClO11 |
| Molecular Weight | 643.10 g/mol |
| Exact Mass | 642.1867896 g/mol |
| Topological Polar Surface Area (TPSA) | 172.00 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 3.06 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9841 | 98.41% |
| Caco-2 | - | 0.8201 | 82.01% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6608 | 66.08% |
| OATP2B1 inhibitior | - | 0.7194 | 71.94% |
| OATP1B1 inhibitior | + | 0.8423 | 84.23% |
| OATP1B3 inhibitior | + | 0.8789 | 87.89% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9795 | 97.95% |
| P-glycoprotein inhibitior | + | 0.7633 | 76.33% |
| P-glycoprotein substrate | + | 0.6630 | 66.30% |
| CYP3A4 substrate | + | 0.7251 | 72.51% |
| CYP2C9 substrate | - | 0.8126 | 81.26% |
| CYP2D6 substrate | - | 0.8669 | 86.69% |
| CYP3A4 inhibition | - | 0.6462 | 64.62% |
| CYP2C9 inhibition | - | 0.6900 | 69.00% |
| CYP2C19 inhibition | - | 0.6538 | 65.38% |
| CYP2D6 inhibition | - | 0.8751 | 87.51% |
| CYP1A2 inhibition | - | 0.7462 | 74.62% |
| CYP2C8 inhibition | + | 0.7249 | 72.49% |
| CYP inhibitory promiscuity | - | 0.8021 | 80.21% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8538 | 85.38% |
| Carcinogenicity (trinary) | Non-required | 0.5583 | 55.83% |
| Eye corrosion | - | 0.9848 | 98.48% |
| Eye irritation | - | 0.9249 | 92.49% |
| Skin irritation | - | 0.7496 | 74.96% |
| Skin corrosion | - | 0.9317 | 93.17% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6475 | 64.75% |
| Micronuclear | - | 0.6300 | 63.00% |
| Hepatotoxicity | + | 0.5802 | 58.02% |
| skin sensitisation | - | 0.8315 | 83.15% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.7968 | 79.68% |
| Acute Oral Toxicity (c) | III | 0.4120 | 41.20% |
| Estrogen receptor binding | + | 0.8007 | 80.07% |
| Androgen receptor binding | + | 0.7752 | 77.52% |
| Thyroid receptor binding | + | 0.5937 | 59.37% |
| Glucocorticoid receptor binding | + | 0.8508 | 85.08% |
| Aromatase binding | + | 0.7432 | 74.32% |
| PPAR gamma | + | 0.7694 | 76.94% |
| Honey bee toxicity | - | 0.7478 | 74.78% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9970 | 99.70% |
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 | 99.63% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.21% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 99.03% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.02% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.39% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.08% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.64% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.36% | 95.56% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 92.36% | 94.80% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.99% | 86.33% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.32% | 94.75% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.01% | 96.95% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.59% | 91.07% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 87.57% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.00% | 91.19% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.71% | 91.49% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.71% | 95.93% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.39% | 96.90% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.03% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.67% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.40% | 90.00% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 82.41% | 97.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.34% | 92.62% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.58% | 95.50% |
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 | 139583606 |
| LOTUS | LTS0247657 |
| wikiData | Q75064484 |