Validamycin H
| Internal ID | 590c6cee-13f4-435b-b602-ef01321a027a |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
| IUPAC Name | (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[(1S,2R,3R,4S,6S)-2,3-dihydroxy-6-(hydroxymethyl)-4-[[(1S,4S,5R,6R)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]cyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H45NO18/c28-3-7-1-9(14(32)18(36)13(7)31)27-10-2-8(4-29)24(21(39)15(10)33)45-26-23(41)20(38)17(35)12(44-26)6-42-25-22(40)19(37)16(34)11(5-30)43-25/h1,8-41H,2-6H2/t8-,9-,10-,11+,12+,13-,14+,15+,16+,17+,18+,19-,20-,21+,22+,23+,24-,25+,26-/m0/s1 |
| InChI Key | FSQHOQRBXQDUST-ZONXBLJWSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C26H45NO18 |
| Molecular Weight | 659.60 g/mol |
| Exact Mass | 659.26366359 g/mol |
| Topological Polar Surface Area (TPSA) | 332.00 Ų |
| XlogP | -8.40 |
| Atomic LogP (AlogP) | -8.93 |
| H-Bond Acceptor | 19 |
| H-Bond Donor | 15 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9375 | 93.75% |
| Caco-2 | - | 0.8948 | 89.48% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.9429 | 94.29% |
| Subcellular localzation | Lysosomes | 0.3708 | 37.08% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8841 | 88.41% |
| OATP1B3 inhibitior | + | 0.9456 | 94.56% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.6965 | 69.65% |
| P-glycoprotein inhibitior | - | 0.5478 | 54.78% |
| P-glycoprotein substrate | - | 0.7218 | 72.18% |
| CYP3A4 substrate | + | 0.6208 | 62.08% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7634 | 76.34% |
| CYP3A4 inhibition | - | 0.9839 | 98.39% |
| CYP2C9 inhibition | - | 0.8938 | 89.38% |
| CYP2C19 inhibition | - | 0.8791 | 87.91% |
| CYP2D6 inhibition | - | 0.8984 | 89.84% |
| CYP1A2 inhibition | - | 0.8830 | 88.30% |
| CYP2C8 inhibition | - | 0.5885 | 58.85% |
| CYP inhibitory promiscuity | - | 0.8766 | 87.66% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6796 | 67.96% |
| Eye corrosion | - | 0.9886 | 98.86% |
| Eye irritation | - | 0.9309 | 93.09% |
| Skin irritation | - | 0.8025 | 80.25% |
| Skin corrosion | - | 0.9372 | 93.72% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7574 | 75.74% |
| Micronuclear | + | 0.6000 | 60.00% |
| Hepatotoxicity | - | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8878 | 88.78% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.6864 | 68.64% |
| Acute Oral Toxicity (c) | IV | 0.5502 | 55.02% |
| Estrogen receptor binding | + | 0.7037 | 70.37% |
| Androgen receptor binding | - | 0.4840 | 48.40% |
| Thyroid receptor binding | - | 0.5119 | 51.19% |
| Glucocorticoid receptor binding | - | 0.6274 | 62.74% |
| Aromatase binding | + | 0.6963 | 69.63% |
| PPAR gamma | + | 0.6235 | 62.35% |
| Honey bee toxicity | - | 0.6908 | 69.08% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | - | 0.8899 | 88.99% |
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 | 98.42% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.79% | 95.93% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 93.79% | 86.92% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.69% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.83% | 97.09% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 88.30% | 95.83% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.37% | 96.61% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.18% | 97.25% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.32% | 90.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.44% | 94.73% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.23% | 95.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.96% | 95.89% |
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 | 139588922 |
| LOTUS | LTS0084817 |
| wikiData | Q105000832 |