Aldgamycin M
| Internal ID | 5fbbc660-8a98-4cd6-aa5f-af7eb768deac |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (3E,5S,6S,7S,9R,13E,15R,16R)-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-6-[[(4S,5R,6R,7S,9R)-6-hydroxy-4,9-dimethyl-2-oxo-1,3,8-trioxaspiro[4.5]decan-7-yl]oxy]-5,7,9,16-tetramethyl-1-oxacyclohexadeca-3,13-diene-2,10-dione |
| SMILES (Canonical) | CC1CC(C(=O)CCC=CC(C(OC(=O)C=CC(C1OC2C(C3(CC(O2)C)C(OC(=O)O3)C)O)C)C)COC4C(C(C(C(O4)C)O)OC)OC)C |
| SMILES (Isomeric) | C[C@H]1C[C@H](C(=O)CC/C=C/[C@@H]([C@H](OC(=O)/C=C/[C@@H]([C@H]1O[C@H]2[C@@H]([C@]3(C[C@H](O2)C)[C@@H](OC(=O)O3)C)O)C)C)CO[C@H]4[C@@H]([C@@H]([C@@H]([C@H](O4)C)O)OC)OC)C |
| InChI | InChI=1S/C37H58O14/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)50-35-33(41)37(17-22(4)46-35)25(7)49-36(42)51-37/h10,12,14-15,19-26,29-35,40-41H,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-,37-/m0/s1 |
| InChI Key | IJELZOHTNRSVIA-BLTGTOLBSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C37H58O14 |
| Molecular Weight | 726.80 g/mol |
| Exact Mass | 726.38265652 g/mol |
| Topological Polar Surface Area (TPSA) | 175.00 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 3.64 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| CHEMBL4061440 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9359 | 93.59% |
| Caco-2 | - | 0.8458 | 84.58% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.8518 | 85.18% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8400 | 84.00% |
| OATP1B3 inhibitior | + | 0.8427 | 84.27% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7364 | 73.64% |
| BSEP inhibitior | + | 0.9551 | 95.51% |
| P-glycoprotein inhibitior | + | 0.7817 | 78.17% |
| P-glycoprotein substrate | + | 0.7502 | 75.02% |
| CYP3A4 substrate | + | 0.7079 | 70.79% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8893 | 88.93% |
| CYP3A4 inhibition | - | 0.8451 | 84.51% |
| CYP2C9 inhibition | - | 0.9040 | 90.40% |
| CYP2C19 inhibition | - | 0.9204 | 92.04% |
| CYP2D6 inhibition | - | 0.9546 | 95.46% |
| CYP1A2 inhibition | - | 0.9165 | 91.65% |
| CYP2C8 inhibition | + | 0.6666 | 66.66% |
| CYP inhibitory promiscuity | - | 0.9384 | 93.84% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5891 | 58.91% |
| Eye corrosion | - | 0.9878 | 98.78% |
| Eye irritation | - | 0.9215 | 92.15% |
| Skin irritation | - | 0.7040 | 70.40% |
| Skin corrosion | - | 0.9381 | 93.81% |
| Ames mutagenesis | - | 0.6270 | 62.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6690 | 66.90% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | - | 0.5176 | 51.76% |
| skin sensitisation | - | 0.9175 | 91.75% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.8936 | 89.36% |
| Acute Oral Toxicity (c) | I | 0.5647 | 56.47% |
| Estrogen receptor binding | + | 0.6874 | 68.74% |
| Androgen receptor binding | + | 0.6474 | 64.74% |
| Thyroid receptor binding | - | 0.5458 | 54.58% |
| Glucocorticoid receptor binding | + | 0.7617 | 76.17% |
| Aromatase binding | + | 0.5767 | 57.67% |
| PPAR gamma | + | 0.7183 | 71.83% |
| Honey bee toxicity | - | 0.6826 | 68.26% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 0.9679 | 96.79% |
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 | 99.41% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.60% | 96.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 95.97% | 89.63% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.63% | 98.95% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 93.49% | 97.36% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.25% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 93.19% | 90.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 91.16% | 96.77% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.70% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.66% | 97.25% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.92% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.65% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.60% | 94.73% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.93% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.30% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.70% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.52% | 96.00% |
| CHEMBL5957 | P21589 | 5'-nucleotidase | 82.03% | 97.78% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.89% | 91.07% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.03% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 137635661 |
| LOTUS | LTS0000768 |
| wikiData | Q105113911 |