(1R,2S,3R)-11-diazonio-2-[(2S,4S,5S,6S)-4,5-dimethoxy-6-methyloxan-2-yl]oxy-3-[(1R,2S,3R)-2-[(2S,4S,5S,6S)-4,5-dimethoxy-6-methyloxan-2-yl]oxy-1-[(2R,4S,5R,6S)-5-(dimethylamino)-4-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5,9,10-trihydroxy-4,6-dioxo-1,3-dihydrobenzo[b]fluoren-3-yl]-1-[(2R,4S,5R,6S)-5-(dimethylamino)-4-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5,9-dihydroxy-4,6-dioxo-1,3-dihydrobenzo[b]fluoren-10-olate
| Internal ID | e276183d-0819-430b-858a-edc7c2c90271 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides |
| IUPAC Name | (1R,2S,3R)-11-diazonio-2-[(2S,4S,5S,6S)-4,5-dimethoxy-6-methyloxan-2-yl]oxy-3-[(1R,2S,3R)-2-[(2S,4S,5S,6S)-4,5-dimethoxy-6-methyloxan-2-yl]oxy-1-[(2R,4S,5R,6S)-5-(dimethylamino)-4-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5,9,10-trihydroxy-4,6-dioxo-1,3-dihydrobenzo[b]fluoren-3-yl]-1-[(2R,4S,5R,6S)-5-(dimethylamino)-4-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5,9-dihydroxy-4,6-dioxo-1,3-dihydrobenzo[b]fluoren-10-olate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C70H86N4O24/c1-15-69(97-42-24-38(87-11)65(89-13)28(5)93-42)54(63(85)45-31(67(69)95-40-22-36(79)57(73(7)8)26(3)91-40)21-30-44(45)60(82)47-33(76)18-17-32(75)46(47)59(30)81)55-64(86)51-50-52(62(84)49-35(78)20-19-34(77)48(49)61(50)83)56(72-71)53(51)68(96-41-23-37(80)58(74(9)10)27(4)92-41)70(55,16-2)98-43-25-39(88-12)66(90-14)29(6)94-43/h17-21,26-29,36-43,54-55,57-58,65-68,79-80H,15-16,22-25H2,1-14H3,(H5,71,72,75,76,77,78,81,82,83,84,85,86)/t26-,27-,28-,29-,36-,37-,38-,39-,40+,41+,42-,43-,54-,55-,57-,58-,65-,66-,67+,68+,69-,70-/m0/s1 |
| InChI Key | UOWMHMSOUAAHTP-YHYZUSIDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C70H86N4O24 |
| Molecular Weight | 1367.40 g/mol |
| Exact Mass | 1366.56319962 g/mol |
| Topological Polar Surface Area (TPSA) | 378.00 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 1.37 |
| H-Bond Acceptor | 27 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 17 |
| There are no found synonyms. |
![2D Structure of (1R,2S,3R)-11-diazonio-2-[(2S,4S,5S,6S)-4,5-dimethoxy-6-methyloxan-2-yl]oxy-3-[(1R,2S,3R)-2-[(2S,4S,5S,6S)-4,5-dimethoxy-6-methyloxan-2-yl]oxy-1-[(2R,4S,5R,6S)-5-(dimethylamino)-4-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5,9,10-trihydroxy-4,6-dioxo-1,3-dihydrobenzo[b]fluoren-3-yl]-1-[(2R,4S,5R,6S)-5-(dimethylamino)-4-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5,9-dihydroxy-4,6-dioxo-1,3-dihydrobenzo[b]fluoren-10-olate](https://plantaedb.com/storage/docs/compounds/2023/11/6efbbb60-8557-11ee-9c52-eb4cd53acfbf.jpg "2D Structure of (1R,2S,3R)-11-diazonio-2-[(2S,4S,5S,6S)-4,5-dimethoxy-6-methyloxan-2-yl]oxy-3-[(1R,2S,3R)-2-[(2S,4S,5S,6S)-4,5-dimethoxy-6-methyloxan-2-yl]oxy-1-[(2R,4S,5R,6S)-5-(dimethylamino)-4-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5,9,10-trihydroxy-4,6-dioxo-1,3-dihydrobenzo[b]fluoren-3-yl]-1-[(2R,4S,5R,6S)-5-(dimethylamino)-4-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5,9-dihydroxy-4,6-dioxo-1,3-dihydrobenzo[b]fluoren-10-olate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8081 | 80.81% |
| Caco-2 | - | 0.8585 | 85.85% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.7100 | 71.00% |
| OATP2B1 inhibitior | - | 0.8653 | 86.53% |
| OATP1B1 inhibitior | + | 0.8218 | 82.18% |
| OATP1B3 inhibitior | + | 0.9295 | 92.95% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9541 | 95.41% |
| P-glycoprotein inhibitior | + | 0.7463 | 74.63% |
| P-glycoprotein substrate | + | 0.8119 | 81.19% |
| CYP3A4 substrate | + | 0.7443 | 74.43% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8487 | 84.87% |
| CYP3A4 inhibition | - | 0.7411 | 74.11% |
| CYP2C9 inhibition | - | 0.6993 | 69.93% |
| CYP2C19 inhibition | - | 0.6927 | 69.27% |
| CYP2D6 inhibition | - | 0.8407 | 84.07% |
| CYP1A2 inhibition | - | 0.6712 | 67.12% |
| CYP2C8 inhibition | + | 0.6957 | 69.57% |
| CYP inhibitory promiscuity | - | 0.6301 | 63.01% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.4672 | 46.72% |
| Eye corrosion | - | 0.9812 | 98.12% |
| Eye irritation | - | 0.8983 | 89.83% |
| Skin irritation | - | 0.7640 | 76.40% |
| Skin corrosion | - | 0.9206 | 92.06% |
| Ames mutagenesis | + | 0.5646 | 56.46% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7233 | 72.33% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.8355 | 83.55% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.8979 | 89.79% |
| Acute Oral Toxicity (c) | III | 0.5683 | 56.83% |
| Estrogen receptor binding | + | 0.7662 | 76.62% |
| Androgen receptor binding | + | 0.7732 | 77.32% |
| Thyroid receptor binding | + | 0.6753 | 67.53% |
| Glucocorticoid receptor binding | + | 0.7893 | 78.93% |
| Aromatase binding | + | 0.6969 | 69.69% |
| PPAR gamma | + | 0.8296 | 82.96% |
| Honey bee toxicity | - | 0.5852 | 58.52% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9852 | 98.52% |
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 | 98.53% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.37% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.33% | 96.09% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 96.10% | 95.64% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.10% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.16% | 86.33% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.57% | 95.93% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.08% | 85.14% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.16% | 96.77% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.26% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.02% | 94.45% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.85% | 96.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.71% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.37% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.21% | 90.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.52% | 99.23% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.11% | 95.89% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.36% | 97.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.22% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.06% | 99.17% |
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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| PubChem | 71472850 |
| LOTUS | LTS0224211 |
| wikiData | Q105276609 |