Aldgamycin L
| Internal ID | c60be7c9-b7d2-436c-a2c1-008d0399bec5 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (3E,5S,6S,7S,9R,13E,15R,16R)-6-[(2S,3R,4S,6R)-3,4-dihydroxy-4-[(1S)-1-hydroxyethyl]-6-methyloxan-2-yl]oxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,7,9,16-tetramethyl-1-oxacyclohexadeca-3,13-diene-2,10-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C36H60O13/c1-19-14-15-28(39)47-23(5)26(18-45-34-32(44-9)31(43-8)29(40)24(6)48-34)12-10-11-13-27(38)20(2)16-21(3)30(19)49-35-33(41)36(42,25(7)37)17-22(4)46-35/h10,12,14-15,19-26,29-35,37,40-42H,11,13,16-18H2,1-9H3/b12-10+,15-14+/t19-,20+,21-,22+,23+,24+,25-,26+,29+,30+,31+,32+,33-,34+,35-,36-/m0/s1 |
| InChI Key | SGYMPZGIVAUDTN-QNYVZFFUSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C36H60O13 |
| Molecular Weight | 700.90 g/mol |
| Exact Mass | 700.40339196 g/mol |
| Topological Polar Surface Area (TPSA) | 180.00 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 2.45 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 8 |
| CHEMBL4100950 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5468 | 54.68% |
| Caco-2 | - | 0.8599 | 85.99% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.8360 | 83.60% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8552 | 85.52% |
| OATP1B3 inhibitior | + | 0.8443 | 84.43% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.7872 | 78.72% |
| P-glycoprotein inhibitior | + | 0.7247 | 72.47% |
| P-glycoprotein substrate | + | 0.7288 | 72.88% |
| CYP3A4 substrate | + | 0.6881 | 68.81% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9057 | 90.57% |
| CYP3A4 inhibition | - | 0.8946 | 89.46% |
| CYP2C9 inhibition | - | 0.9259 | 92.59% |
| CYP2C19 inhibition | - | 0.9465 | 94.65% |
| CYP2D6 inhibition | - | 0.9624 | 96.24% |
| CYP1A2 inhibition | - | 0.9443 | 94.43% |
| CYP2C8 inhibition | + | 0.5487 | 54.87% |
| CYP inhibitory promiscuity | - | 0.9874 | 98.74% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.7221 | 72.21% |
| Eye corrosion | - | 0.9905 | 99.05% |
| Eye irritation | - | 0.9249 | 92.49% |
| Skin irritation | - | 0.7069 | 70.69% |
| Skin corrosion | - | 0.9555 | 95.55% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6476 | 64.76% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.5414 | 54.14% |
| skin sensitisation | - | 0.9043 | 90.43% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.5333 | 53.33% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.9499 | 94.99% |
| Acute Oral Toxicity (c) | III | 0.4631 | 46.31% |
| Estrogen receptor binding | + | 0.6649 | 66.49% |
| Androgen receptor binding | + | 0.5777 | 57.77% |
| Thyroid receptor binding | - | 0.5327 | 53.27% |
| Glucocorticoid receptor binding | + | 0.6811 | 68.11% |
| Aromatase binding | + | 0.5445 | 54.45% |
| PPAR gamma | + | 0.6716 | 67.16% |
| Honey bee toxicity | - | 0.6686 | 66.86% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9049 | 90.49% |
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 | 99.46% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.93% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.59% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.83% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.23% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.23% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.38% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 92.25% | 90.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 91.70% | 96.77% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.24% | 89.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.41% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.75% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.43% | 94.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.38% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.27% | 95.93% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.14% | 95.56% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 83.12% | 85.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.09% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.43% | 96.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.75% | 99.23% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 81.35% | 97.36% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.02% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 137659130 |
| LOTUS | LTS0180093 |
| wikiData | Q105252710 |