Antibiotic 81-484
| Internal ID | 32d3954e-fd15-4e68-85ad-c64bad6c2e85 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Very long-chain fatty acids |
| IUPAC Name | (2E,10E,12E,16Z,18E)-17-ethyl-6-hydroxy-9-(hydroxymethyl)-3,5,7,11,15-pentamethyl-19-(3-methyl-6-oxo-2,3-dihydropyran-2-yl)-8-oxononadeca-2,10,12,16,18-pentaenoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C33H48O7/c1-8-27(13-14-29-24(5)12-15-31(37)40-29)17-21(2)10-9-11-22(3)18-28(20-34)33(39)26(7)32(38)25(6)16-23(4)19-30(35)36/h9,11-15,17-19,21,24-26,28-29,32,34,38H,8,10,16,20H2,1-7H3,(H,35,36)/b11-9+,14-13+,22-18+,23-19+,27-17- |
| InChI Key | KZMHNEBMQDBQND-RLAHGZJHSA-N |
| Popularity | 13 references in papers |
| Molecular Formula | C33H48O7 |
| Molecular Weight | 556.70 g/mol |
| Exact Mass | 556.34000387 g/mol |
| Topological Polar Surface Area (TPSA) | 121.00 Ų |
| XlogP | 6.60 |
| Atomic LogP (AlogP) | 5.76 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 16 |
| Antibiotic CL1957B |
| (2E,10E,12E,16Z,18E)-17-ethyl-6-hydroxy-9-(hydroxymethyl)-3,5,7,11,15-pentamethyl-19-(3-methyl-6-oxo-2,3-dihydropyran-2-yl)-8-oxononadeca-2,10,12,16,18-pentaenoic acid |
| PD 114721 |
| 16-hydroxyleptomycin B |
| 94664-05-8 |
| 2,10,12,16,18-Nonadecapentaenoic acid, Kazusamycin A |
| (2E,10E,12E,16Z,18E)-17-ethyl-6-hydroxy-9-(hydroxymethyl)-3,5,7,11,15-pentamethyl-19-(3-methyl-6-oxo-2,3-dihydropyran-2-yl)-8-oxo-nonadeca-2,10,12,16,18-pentaenoic acid |
| 2,10,12,16,18-Nonadecapentaenoic acid, 19-(3,6-dihydro-3-methyl-6-oxo-2H-pyran-2-yl)-17-ethyl-6-hydroxy-9-(hydroxymethyl)-3,5,7,11,15-pentamethyl-8-oxo-, (2E,10E,12E,16Z,18E)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8817 | 88.17% |
| Caco-2 | - | 0.8012 | 80.12% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8014 | 80.14% |
| OATP2B1 inhibitior | - | 0.7217 | 72.17% |
| OATP1B1 inhibitior | + | 0.8151 | 81.51% |
| OATP1B3 inhibitior | + | 0.9383 | 93.83% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9800 | 98.00% |
| P-glycoprotein inhibitior | + | 0.7916 | 79.16% |
| P-glycoprotein substrate | + | 0.6013 | 60.13% |
| CYP3A4 substrate | + | 0.6700 | 67.00% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9055 | 90.55% |
| CYP3A4 inhibition | - | 0.6393 | 63.93% |
| CYP2C9 inhibition | - | 0.7380 | 73.80% |
| CYP2C19 inhibition | - | 0.6476 | 64.76% |
| CYP2D6 inhibition | - | 0.8918 | 89.18% |
| CYP1A2 inhibition | - | 0.7920 | 79.20% |
| CYP2C8 inhibition | + | 0.6006 | 60.06% |
| CYP inhibitory promiscuity | - | 0.8528 | 85.28% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8613 | 86.13% |
| Carcinogenicity (trinary) | Non-required | 0.6624 | 66.24% |
| Eye corrosion | - | 0.9834 | 98.34% |
| Eye irritation | - | 0.9341 | 93.41% |
| Skin irritation | - | 0.7273 | 72.73% |
| Skin corrosion | - | 0.9579 | 95.79% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8409 | 84.09% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | - | 0.5678 | 56.78% |
| skin sensitisation | - | 0.8338 | 83.38% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.5222 | 52.22% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.8478 | 84.78% |
| Acute Oral Toxicity (c) | III | 0.5818 | 58.18% |
| Estrogen receptor binding | + | 0.7503 | 75.03% |
| Androgen receptor binding | + | 0.6460 | 64.60% |
| Thyroid receptor binding | + | 0.5590 | 55.90% |
| Glucocorticoid receptor binding | + | 0.7590 | 75.90% |
| Aromatase binding | + | 0.5949 | 59.49% |
| PPAR gamma | + | 0.6727 | 67.27% |
| Honey bee toxicity | - | 0.7978 | 79.78% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.9515 | 95.15% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.84% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.06% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.59% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.12% | 98.95% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 86.56% | 86.92% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.34% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.47% | 86.33% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.36% | 89.34% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.31% | 96.47% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.21% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.13% | 99.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.17% | 91.19% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.76% | 95.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.20% | 97.25% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 6436292 |
| LOTUS | LTS0029375 |
| wikiData | Q105148330 |