Levantilide A
| Internal ID | d7d06a72-e704-408a-93a0-a489637aaf78 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (3E,5E,15E)-8,10,12-trihydroxy-20-(4-hydroxyhexyl)-11,13,15,17,19-pentamethyl-1-oxacycloicosa-3,5,15-trien-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H52O6/c1-7-25(31)13-11-14-28-22(4)17-20(2)16-21(3)18-23(5)30(35)24(6)27(33)19-26(32)12-9-8-10-15-29(34)36-28/h8-10,15-16,20,22-28,30-33,35H,7,11-14,17-19H2,1-6H3/b9-8+,15-10+,21-16+ |
| InChI Key | PYWGGTVYWYWKTF-YYCHHVQGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H52O6 |
| Molecular Weight | 508.70 g/mol |
| Exact Mass | 508.37638937 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 5.80 |
| Atomic LogP (AlogP) | 5.10 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9331 | 93.31% |
| Caco-2 | - | 0.7356 | 73.56% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.6366 | 63.66% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8336 | 83.36% |
| OATP1B3 inhibitior | + | 0.9499 | 94.99% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.7832 | 78.32% |
| P-glycoprotein inhibitior | + | 0.6291 | 62.91% |
| P-glycoprotein substrate | + | 0.6912 | 69.12% |
| CYP3A4 substrate | + | 0.6897 | 68.97% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8994 | 89.94% |
| CYP3A4 inhibition | + | 0.6951 | 69.51% |
| CYP2C9 inhibition | - | 0.8997 | 89.97% |
| CYP2C19 inhibition | + | 0.7266 | 72.66% |
| CYP2D6 inhibition | - | 0.9271 | 92.71% |
| CYP1A2 inhibition | - | 0.8816 | 88.16% |
| CYP2C8 inhibition | + | 0.4539 | 45.39% |
| CYP inhibitory promiscuity | - | 0.8675 | 86.75% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6950 | 69.50% |
| Eye corrosion | - | 0.9865 | 98.65% |
| Eye irritation | - | 0.9500 | 95.00% |
| Skin irritation | - | 0.5669 | 56.69% |
| Skin corrosion | - | 0.9436 | 94.36% |
| Ames mutagenesis | - | 0.6178 | 61.78% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7523 | 75.23% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.5111 | 51.11% |
| skin sensitisation | - | 0.7724 | 77.24% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.8137 | 81.37% |
| Acute Oral Toxicity (c) | III | 0.4582 | 45.82% |
| Estrogen receptor binding | + | 0.6609 | 66.09% |
| Androgen receptor binding | + | 0.6233 | 62.33% |
| Thyroid receptor binding | - | 0.5884 | 58.84% |
| Glucocorticoid receptor binding | + | 0.6480 | 64.80% |
| Aromatase binding | - | 0.5540 | 55.40% |
| PPAR gamma | - | 0.5396 | 53.96% |
| Honey bee toxicity | - | 0.7676 | 76.76% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9672 | 96.72% |
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 | 97.54% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.50% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.72% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.93% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.86% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.85% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.14% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.88% | 99.23% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.66% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.42% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.21% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.37% | 89.00% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 84.17% | 95.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.73% | 97.21% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.39% | 95.89% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.33% | 98.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.16% | 86.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.59% | 96.95% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 81.57% | 96.37% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.42% | 93.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.98% | 96.47% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.02% | 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 | 139583850 |
| LOTUS | LTS0138835 |
| wikiData | Q75068278 |