Rifamycinoside A
| Internal ID | 971b3ec2-b446-413f-8154-f35a140fb0c1 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | (8S,9R,10S,11S,12R,13R,14R,15S,16S,17E,19E)-2,9,11,13,15-pentahydroxy-3,10,12,14,16,20-hexamethyl-8-(2-oxopropyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-7-oxa-22-azatricyclo[21.3.1.05,26]heptacosa-1(26),2,4,17,19,23-hexaene-6,21,25,27-tetrone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C40H53NO16/c1-14-10-9-11-15(2)38(53)41-22-13-23(43)25-26(34(22)50)32(48)20(7)37(57-40-36(52)35(51)33(49)21(8)55-40)27(25)39(54)56-24(12-16(3)42)31(47)19(6)30(46)18(5)29(45)17(4)28(14)44/h9-11,13-14,17-19,21,24,28-31,33,35-36,40,44-49,51-52H,12H2,1-8H3,(H,41,53)/b10-9+,15-11+/t14-,17+,18+,19-,21-,24-,28-,29+,30-,31+,33-,35+,36+,40-/m0/s1 |
| InChI Key | WUHASDCWRBHQFA-FHIURUHHSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C40H53NO16 |
| Molecular Weight | 803.80 g/mol |
| Exact Mass | 803.33643460 g/mol |
| Topological Polar Surface Area (TPSA) | 287.00 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 0.29 |
| H-Bond Acceptor | 16 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 4 |
| (8S,9R,10S,11S,12R,13R,14R,15S,16S,17E,19E)-2,9,11,13,15-pentahydroxy-3,10,12,14,16,20-hexamethyl-8-(2-oxopropyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-7-oxa-22-azatricyclo[21.3.1.05,26]heptacosa-1(26),2,4,17,19,23-hexaene-6,21,25,27-tetrone |
| (8S,9R,10S,11S,12R,13R,14R,15S,16S,17E,19E)-2,9,11,13,15-pentahydroxy-3,10,12,14,16,20-hexamethyl-8-(2-oxopropyl)-4-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-7-oxa-22-azatricyclo(21.3.1.05,26)heptacosa-1(26),2,4,17,19,23-hexaene-6,21,25,27-tetrone |
| RefChem:179431 |
| CHEBI:209428 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8026 | 80.26% |
| Caco-2 | - | 0.8771 | 87.71% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.4120 | 41.20% |
| OATP2B1 inhibitior | - | 0.6923 | 69.23% |
| OATP1B1 inhibitior | + | 0.7854 | 78.54% |
| OATP1B3 inhibitior | + | 0.9131 | 91.31% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | + | 0.8611 | 86.11% |
| P-glycoprotein inhibitior | + | 0.6917 | 69.17% |
| P-glycoprotein substrate | + | 0.6936 | 69.36% |
| CYP3A4 substrate | + | 0.7077 | 70.77% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8829 | 88.29% |
| CYP3A4 inhibition | - | 0.8681 | 86.81% |
| CYP2C9 inhibition | - | 0.8085 | 80.85% |
| CYP2C19 inhibition | - | 0.8038 | 80.38% |
| CYP2D6 inhibition | - | 0.9252 | 92.52% |
| CYP1A2 inhibition | - | 0.8200 | 82.00% |
| CYP2C8 inhibition | + | 0.6831 | 68.31% |
| CYP inhibitory promiscuity | - | 0.7198 | 71.98% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.4635 | 46.35% |
| Eye corrosion | - | 0.9881 | 98.81% |
| Eye irritation | - | 0.9122 | 91.22% |
| Skin irritation | - | 0.7895 | 78.95% |
| Skin corrosion | - | 0.9396 | 93.96% |
| Ames mutagenesis | + | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4738 | 47.38% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8420 | 84.20% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.7559 | 75.59% |
| Acute Oral Toxicity (c) | III | 0.5940 | 59.40% |
| Estrogen receptor binding | + | 0.7979 | 79.79% |
| Androgen receptor binding | + | 0.6712 | 67.12% |
| Thyroid receptor binding | + | 0.5412 | 54.12% |
| Glucocorticoid receptor binding | + | 0.7129 | 71.29% |
| Aromatase binding | + | 0.5628 | 56.28% |
| PPAR gamma | + | 0.7378 | 73.78% |
| Honey bee toxicity | - | 0.7101 | 71.01% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.8697 | 86.97% |
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 | 99.04% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.47% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.15% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.03% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.71% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.97% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.77% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.38% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.59% | 94.73% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 89.55% | 95.64% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.36% | 91.07% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.30% | 86.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.08% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 146683148 |
| LOTUS | LTS0276006 |
| wikiData | Q105313051 |