Aldgamycin I
| Internal ID | f26876df-a9e1-4329-bdb6-e84892834abd |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (1S,2R,3R,6Z,8S,9S,10S,12S,14Z,16R)-9-[(2S,3R,4S,6R)-3,4-dihydroxy-4-[(1S)-1-hydroxyethyl]-6-methyloxan-2-yl]oxy-12-hydroxy-2-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-3,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C36H58O15/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,14-16H2,1-9H3/b12-11-,13-10-/t17-,18-,19+,20+,21?,22-,23+,24+,27?,28+,29-,30?,31?,32-,33?,34-,35-,36-/m0/s1 |
| InChI Key | VMIBTKDJTYPYKU-QZBWBHKWSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C36H58O15 |
| Molecular Weight | 730.80 g/mol |
| Exact Mass | 730.37757114 g/mol |
| Topological Polar Surface Area (TPSA) | 212.00 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 0.56 |
| H-Bond Acceptor | 15 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6384 | 63.84% |
| Caco-2 | - | 0.8638 | 86.38% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6007 | 60.07% |
| OATP2B1 inhibitior | - | 0.8649 | 86.49% |
| OATP1B1 inhibitior | + | 0.8398 | 83.98% |
| OATP1B3 inhibitior | + | 0.8911 | 89.11% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.6274 | 62.74% |
| P-glycoprotein inhibitior | + | 0.7434 | 74.34% |
| P-glycoprotein substrate | + | 0.6499 | 64.99% |
| CYP3A4 substrate | + | 0.6807 | 68.07% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8968 | 89.68% |
| CYP3A4 inhibition | - | 0.8321 | 83.21% |
| CYP2C9 inhibition | - | 0.9250 | 92.50% |
| CYP2C19 inhibition | - | 0.9394 | 93.94% |
| CYP2D6 inhibition | - | 0.9444 | 94.44% |
| CYP1A2 inhibition | - | 0.9221 | 92.21% |
| CYP2C8 inhibition | + | 0.5311 | 53.11% |
| CYP inhibitory promiscuity | - | 0.9795 | 97.95% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6503 | 65.03% |
| Eye corrosion | - | 0.9870 | 98.70% |
| Eye irritation | - | 0.9162 | 91.62% |
| Skin irritation | - | 0.7387 | 73.87% |
| Skin corrosion | - | 0.9377 | 93.77% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3944 | 39.44% |
| Micronuclear | - | 0.5541 | 55.41% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8330 | 83.30% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.9645 | 96.45% |
| Acute Oral Toxicity (c) | III | 0.5860 | 58.60% |
| Estrogen receptor binding | + | 0.6838 | 68.38% |
| Androgen receptor binding | + | 0.6019 | 60.19% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.6447 | 64.47% |
| Aromatase binding | + | 0.5618 | 56.18% |
| PPAR gamma | + | 0.6658 | 66.58% |
| Honey bee toxicity | - | 0.6637 | 66.37% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.7681 | 76.81% |
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 | 99.21% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.10% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.37% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.95% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.32% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.27% | 85.14% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.20% | 96.77% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.54% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.42% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.63% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.00% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.16% | 90.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.86% | 96.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.81% | 94.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.71% | 90.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.34% | 93.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.21% | 100.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 81.62% | 94.80% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.22% | 99.23% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.11% | 97.14% |
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 | 139583342 |
| LOTUS | LTS0065265 |
| wikiData | Q75059386 |