seco-plakortolide L
| Internal ID | 740981d5-14b9-4cf4-9200-91f7fde5c255 |
| Taxonomy | Organoheterocyclic compounds > Lactones > Gamma butyrolactones |
| IUPAC Name | (4S,5S)-4-hydroxy-5-[(2S)-2-hydroxy-2-methyl-14-phenyltetradecyl]-5-methyloxolan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H42O4/c1-25(29,21-26(2)23(27)20-24(28)30-26)19-15-10-8-6-4-3-5-7-9-12-16-22-17-13-11-14-18-22/h11,13-14,17-18,23,27,29H,3-10,12,15-16,19-21H2,1-2H3/t23-,25-,26-/m0/s1 |
| InChI Key | APUHCCTYZGXKTG-RNXOBYDBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H42O4 |
| Molecular Weight | 418.60 g/mol |
| Exact Mass | 418.30830982 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 6.90 |
| Atomic LogP (AlogP) | 5.73 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 15 |
| CHEBI:68417 |
| DTXSID701131710 |
| 1267675-91-1 |
| Q27136918 |
| (4S,5S)-4-hydroxy-5-[(2S)-2-hydroxy-2-methyl-14-phenyltetradecyl]-5-methyloxolan-2-one |
| D-xylo-Heptonic acid, 2,5,7-trideoxy-4-C-methyl-6-C-(12-phenyldodecyl)-, I(3)-lactone |
| (4S,5S)-4-hydroxy-5-[(2S)-2-hydroxy-2-methyl-14-phenyltetradecyl]-5-methyldihydrofuran-2(3H)-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9481 | 94.81% |
| Caco-2 | - | 0.6212 | 62.12% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.8099 | 80.99% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8387 | 83.87% |
| OATP1B3 inhibitior | + | 0.9184 | 91.84% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.6599 | 65.99% |
| P-glycoprotein inhibitior | - | 0.4731 | 47.31% |
| P-glycoprotein substrate | - | 0.5826 | 58.26% |
| CYP3A4 substrate | + | 0.6323 | 63.23% |
| CYP2C9 substrate | - | 0.5918 | 59.18% |
| CYP2D6 substrate | - | 0.8320 | 83.20% |
| CYP3A4 inhibition | - | 0.6390 | 63.90% |
| CYP2C9 inhibition | - | 0.8401 | 84.01% |
| CYP2C19 inhibition | - | 0.8316 | 83.16% |
| CYP2D6 inhibition | - | 0.9536 | 95.36% |
| CYP1A2 inhibition | - | 0.8314 | 83.14% |
| CYP2C8 inhibition | + | 0.5303 | 53.03% |
| CYP inhibitory promiscuity | - | 0.9451 | 94.51% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.6443 | 64.43% |
| Eye corrosion | - | 0.9926 | 99.26% |
| Eye irritation | - | 0.9079 | 90.79% |
| Skin irritation | + | 0.5096 | 50.96% |
| Skin corrosion | - | 0.8987 | 89.87% |
| Ames mutagenesis | - | 0.6808 | 68.08% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7489 | 74.89% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.6608 | 66.08% |
| skin sensitisation | - | 0.8499 | 84.99% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.6452 | 64.52% |
| Acute Oral Toxicity (c) | III | 0.3888 | 38.88% |
| Estrogen receptor binding | + | 0.5708 | 57.08% |
| Androgen receptor binding | + | 0.7510 | 75.10% |
| Thyroid receptor binding | + | 0.6101 | 61.01% |
| Glucocorticoid receptor binding | + | 0.5848 | 58.48% |
| Aromatase binding | + | 0.5975 | 59.75% |
| PPAR gamma | - | 0.6353 | 63.53% |
| Honey bee toxicity | - | 0.8598 | 85.98% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | + | 0.6128 | 61.28% |
| Fish aquatic toxicity | + | 0.9662 | 96.62% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.05% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.96% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.05% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.02% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.36% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.31% | 94.73% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 89.44% | 96.25% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 87.31% | 94.62% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 84.01% | 95.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.76% | 97.09% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 82.84% | 95.00% |
| CHEMBL5028 | O14672 | ADAM10 | 82.73% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.88% | 95.89% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.69% | 93.99% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 81.45% | 96.37% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.19% | 100.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 80.08% | 83.82% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 51042408 |
| LOTUS | LTS0117398 |
| wikiData | Q27136918 |