Aldgamycin J
| Internal ID | f7da6c0d-e02b-457f-9149-6c3c5209a93a |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (1S,2R,3R,6E,8S,9S,10S,12S,16S)-9-[(2S,3R,4S,6R)-3,4-dihydroxy-4-[(1S)-1-hydroxyethyl]-6-methyloxan-2-yl]oxy-12-hydroxy-2-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-3,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadec-6-ene-5,13-dione |
| SMILES (Canonical) | CC1CC(C(=O)CCC2C(O2)C(C(OC(=O)C=CC(C1OC3C(C(CC(O3)C)(C(C)O)O)O)C)C)COC4C(C(C(C(O4)C)O)OC)OC)(C)O |
| SMILES (Isomeric) | C[C@H]1C[C@](C(=O)CC[C@H]2[C@@H](O2)[C@@H]([C@H](OC(=O)/C=C/[C@@H]([C@H]1O[C@H]3[C@@H]([C@](C[C@H](O3)C)([C@H](C)O)O)O)C)C)CO[C@H]4[C@@H]([C@@H]([C@@H]([C@H](O4)C)O)OC)OC)(C)O |
| InChI | InChI=1S/C36H60O15/c1-17-10-13-26(39)48-20(4)23(16-46-33-31(45-9)30(44-8)27(40)21(5)49-33)29-24(50-29)11-12-25(38)35(7,42)14-18(2)28(17)51-34-32(41)36(43,22(6)37)15-19(3)47-34/h10,13,17-24,27-34,37,40-43H,11-12,14-16H2,1-9H3/b13-10+/t17-,18-,19+,20+,21+,22-,23+,24-,27+,28+,29-,30+,31+,32-,33+,34-,35-,36-/m0/s1 |
| InChI Key | BJQCORCDYPATKL-JTVPIPBQSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C36H60O15 |
| Molecular Weight | 732.90 g/mol |
| Exact Mass | 732.39322120 g/mol |
| Topological Polar Surface Area (TPSA) | 212.00 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 0.78 |
| H-Bond Acceptor | 15 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 8 |
| CHEMBL4067727 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5365 | 53.65% |
| Caco-2 | - | 0.8707 | 87.07% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7737 | 77.37% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8479 | 84.79% |
| OATP1B3 inhibitior | + | 0.8588 | 85.88% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.6322 | 63.22% |
| P-glycoprotein inhibitior | + | 0.7467 | 74.67% |
| P-glycoprotein substrate | + | 0.6624 | 66.24% |
| CYP3A4 substrate | + | 0.6970 | 69.70% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9001 | 90.01% |
| CYP3A4 inhibition | - | 0.8087 | 80.87% |
| CYP2C9 inhibition | - | 0.8795 | 87.95% |
| CYP2C19 inhibition | - | 0.9015 | 90.15% |
| CYP2D6 inhibition | - | 0.9486 | 94.86% |
| CYP1A2 inhibition | - | 0.9132 | 91.32% |
| CYP2C8 inhibition | + | 0.5603 | 56.03% |
| CYP inhibitory promiscuity | - | 0.9850 | 98.50% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6953 | 69.53% |
| Eye corrosion | - | 0.9887 | 98.87% |
| Eye irritation | - | 0.9183 | 91.83% |
| Skin irritation | - | 0.6627 | 66.27% |
| Skin corrosion | - | 0.9435 | 94.35% |
| Ames mutagenesis | - | 0.6908 | 69.08% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6638 | 66.38% |
| Micronuclear | - | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.5426 | 54.26% |
| skin sensitisation | - | 0.9013 | 90.13% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.9135 | 91.35% |
| Acute Oral Toxicity (c) | I | 0.3600 | 36.00% |
| Estrogen receptor binding | + | 0.6731 | 67.31% |
| Androgen receptor binding | + | 0.5996 | 59.96% |
| Thyroid receptor binding | - | 0.5591 | 55.91% |
| Glucocorticoid receptor binding | + | 0.6766 | 67.66% |
| Aromatase binding | + | 0.6091 | 60.91% |
| PPAR gamma | + | 0.6750 | 67.50% |
| Honey bee toxicity | - | 0.6935 | 69.35% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9211 | 92.11% |
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 | 99.45% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.80% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.04% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.02% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.95% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.12% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.82% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.92% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.76% | 94.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.80% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.59% | 99.23% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.95% | 96.43% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.89% | 93.04% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.70% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.63% | 94.73% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.30% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.56% | 92.62% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.29% | 100.00% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 81.24% | 85.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.21% | 90.00% |
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 | 137631396 |
| LOTUS | LTS0173897 |
| wikiData | Q104937258 |