Dechloro-chaetomugilin A
| Internal ID | 0fe6925b-c89f-4f88-94e8-cd4e7490f7e2 |
| Taxonomy | Organoheterocyclic compounds > Lactones > Delta valerolactones |
| IUPAC Name | (1S,10S,12R,13R,14R,17R)-12-hydroxy-5-[(E,3R,4R)-4-hydroxy-3-methylpent-1-enyl]-10,13,14-trimethyl-4,11,15-trioxatetracyclo[8.7.0.02,7.012,17]heptadeca-2,5,7-triene-9,16-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H28O7/c1-11(13(3)24)6-7-16-8-15-9-18(25)22(5)19(17(15)10-28-16)20-21(26)29-14(4)12(2)23(20,27)30-22/h6-14,19-20,24,27H,1-5H3/b7-6+/t11-,12-,13-,14-,19-,20+,22-,23-/m1/s1 |
| InChI Key | FIRMJNKFPAFPLC-WKPSVYJBSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C23H28O7 |
| Molecular Weight | 416.50 g/mol |
| Exact Mass | 416.18350323 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 2.16 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| CHEBI:204665 |
| (1S,10S,12R,13R,14R,17R)-12-hydroxy-5-[(E,3R,4R)-4-hydroxy-3-methylpent-1-enyl]-10,13,14-trimethyl-4,11,15-trioxatetracyclo[8.7.0.02,7.012,17]heptadeca-2,5,7-triene-9,16-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9751 | 97.51% |
| Caco-2 | + | 0.5085 | 50.85% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.7750 | 77.50% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8253 | 82.53% |
| OATP1B3 inhibitior | + | 0.9346 | 93.46% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.6343 | 63.43% |
| P-glycoprotein inhibitior | + | 0.5781 | 57.81% |
| P-glycoprotein substrate | - | 0.5574 | 55.74% |
| CYP3A4 substrate | + | 0.6573 | 65.73% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8963 | 89.63% |
| CYP3A4 inhibition | - | 0.7971 | 79.71% |
| CYP2C9 inhibition | - | 0.8450 | 84.50% |
| CYP2C19 inhibition | - | 0.9317 | 93.17% |
| CYP2D6 inhibition | - | 0.9481 | 94.81% |
| CYP1A2 inhibition | - | 0.8552 | 85.52% |
| CYP2C8 inhibition | - | 0.6347 | 63.47% |
| CYP inhibitory promiscuity | - | 0.7536 | 75.36% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Danger | 0.6732 | 67.32% |
| Eye corrosion | - | 0.9762 | 97.62% |
| Eye irritation | - | 0.9312 | 93.12% |
| Skin irritation | + | 0.5461 | 54.61% |
| Skin corrosion | - | 0.8982 | 89.82% |
| Ames mutagenesis | - | 0.5537 | 55.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5628 | 56.28% |
| Micronuclear | + | 0.6500 | 65.00% |
| Hepatotoxicity | + | 0.6177 | 61.77% |
| skin sensitisation | - | 0.7489 | 74.89% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.3964 | 39.64% |
| Estrogen receptor binding | + | 0.7707 | 77.07% |
| Androgen receptor binding | + | 0.7024 | 70.24% |
| Thyroid receptor binding | + | 0.6613 | 66.13% |
| Glucocorticoid receptor binding | + | 0.6569 | 65.69% |
| Aromatase binding | + | 0.6533 | 65.33% |
| PPAR gamma | + | 0.6451 | 64.51% |
| Honey bee toxicity | - | 0.7248 | 72.48% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5896 | 58.96% |
| Fish aquatic toxicity | + | 0.9193 | 91.93% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.85% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.92% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.52% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.34% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.66% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.27% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.11% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.23% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.46% | 94.73% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.86% | 85.14% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.06% | 97.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.34% | 100.00% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 82.01% | 89.63% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.68% | 93.99% |
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 | 66552930 |
| LOTUS | LTS0128570 |
| wikiData | Q77387365 |