Aldgamycin O
| Internal ID | 91d18a7f-0881-4476-b5de-265c58ae8d03 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (3E,5S,6S,7S,9S,11E,13E,15R,16R)-6-[(2S,3R,4S,6R)-3,4-dihydroxy-4-[(1S)-1-hydroxyethyl]-6-methyloxan-2-yl]oxy-9-hydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,7,9,16-tetramethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione |
| SMILES (Canonical) | CC1CC(C(=O)C=CC=CC(C(OC(=O)C=CC(C1OC2C(C(CC(O2)C)(C(C)O)O)O)C)C)COC3C(C(C(C(O3)C)O)OC)OC)(C)O |
| SMILES (Isomeric) | C[C@H]1C[C@](C(=O)/C=C/C=C/[C@@H]([C@H](OC(=O)/C=C/[C@@H]([C@H]1O[C@H]2[C@@H]([C@](C[C@H](O2)C)([C@H](C)O)O)O)C)C)CO[C@H]3[C@@H]([C@@H]([C@@H]([C@H](O3)C)O)OC)OC)(C)O |
| InChI | InChI=1S/C36H58O14/c1-19-14-15-27(39)48-22(4)25(18-46-33-31(45-9)30(44-8)28(40)23(5)49-33)12-10-11-13-26(38)35(7,42)16-20(2)29(19)50-34-32(41)36(43,24(6)37)17-21(3)47-34/h10-15,19-25,28-34,37,40-43H,16-18H2,1-9H3/b12-10+,13-11+,15-14+/t19-,20-,21+,22+,23+,24-,25+,28+,29+,30+,31+,32-,33+,34-,35-,36-/m0/s1 |
| InChI Key | LCBAETZENJVODC-KDQRDKCOSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C36H58O14 |
| Molecular Weight | 714.80 g/mol |
| Exact Mass | 714.38265652 g/mol |
| Topological Polar Surface Area (TPSA) | 200.00 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 1.34 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 8 |
| CHEMBL4098229 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5575 | 55.75% |
| Caco-2 | - | 0.8631 | 86.31% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6855 | 68.55% |
| OATP2B1 inhibitior | - | 0.8613 | 86.13% |
| OATP1B1 inhibitior | + | 0.8575 | 85.75% |
| OATP1B3 inhibitior | + | 0.8788 | 87.88% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.7361 | 73.61% |
| P-glycoprotein inhibitior | + | 0.7443 | 74.43% |
| P-glycoprotein substrate | + | 0.6979 | 69.79% |
| CYP3A4 substrate | + | 0.6783 | 67.83% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9025 | 90.25% |
| CYP3A4 inhibition | - | 0.9118 | 91.18% |
| CYP2C9 inhibition | - | 0.9399 | 93.99% |
| CYP2C19 inhibition | - | 0.9633 | 96.33% |
| CYP2D6 inhibition | - | 0.9568 | 95.68% |
| CYP1A2 inhibition | - | 0.9402 | 94.02% |
| CYP2C8 inhibition | + | 0.5186 | 51.86% |
| CYP inhibitory promiscuity | - | 0.9770 | 97.70% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6697 | 66.97% |
| Eye corrosion | - | 0.9893 | 98.93% |
| Eye irritation | - | 0.9192 | 91.92% |
| Skin irritation | - | 0.7675 | 76.75% |
| Skin corrosion | - | 0.9453 | 94.53% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3649 | 36.49% |
| Micronuclear | - | 0.6267 | 62.67% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.8489 | 84.89% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.9256 | 92.56% |
| Acute Oral Toxicity (c) | III | 0.6843 | 68.43% |
| Estrogen receptor binding | + | 0.6912 | 69.12% |
| Androgen receptor binding | + | 0.5760 | 57.60% |
| Thyroid receptor binding | + | 0.5293 | 52.93% |
| Glucocorticoid receptor binding | + | 0.6602 | 66.02% |
| Aromatase binding | + | 0.5602 | 56.02% |
| PPAR gamma | + | 0.6725 | 67.25% |
| Honey bee toxicity | - | 0.6665 | 66.65% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.7505 | 75.05% |
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 | 99.39% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.56% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.52% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.04% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.65% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.88% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.07% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.30% | 90.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.45% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.37% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.17% | 89.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.54% | 95.89% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.33% | 96.77% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.47% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.71% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.59% | 86.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.46% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.44% | 95.89% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.37% | 96.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.07% | 99.23% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.21% | 95.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 137658754 |
| LOTUS | LTS0033606 |
| wikiData | Q105149743 |