2-[(1R,2S,3R,4R,5S,6R)-3-(diaminomethylideneamino)-4-[(2R,5S)-3-[(3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]-4-formyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine
| Internal ID | 42dc93ac-3a1d-4c62-9e2c-ffbe53757d9c |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > C-glycosyl compounds |
| IUPAC Name | 2-[(1R,2S,3R,4R,5S,6R)-3-(diaminomethylideneamino)-4-[(2R,5S)-3-[(3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]-4-formyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine |
| SMILES (Canonical) | CNC1C(C(C(OC1C2C(OC(C2(C=O)O)CO)OC3C(C(C(C(C3O)O)N=C(N)N)O)N=C(N)N)CO)O)O |
| SMILES (Isomeric) | CN[C@H]1[C@@H]([C@H]([C@@H](OC1C2[C@@H](O[C@H](C2(C=O)O)CO)O[C@@H]3[C@@H]([C@H]([C@H]([C@H]([C@@H]3O)O)N=C(N)N)O)N=C(N)N)CO)O)O |
| InChI | InChI=1S/C21H39N7O12/c1-26-9-14(35)11(32)5(2-29)38-16(9)7-18(39-6(3-30)21(7,37)4-31)40-17-10(28-20(24)25)12(33)8(27-19(22)23)13(34)15(17)36/h4-18,26,29-30,32-37H,2-3H2,1H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7?,8+,9-,10+,11-,12-,13+,14-,15-,16?,17+,18-,21?/m0/s1 |
| InChI Key | YSRDCKQXNRQPTP-LAXMEKGTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H39N7O12 |
| Molecular Weight | 581.60 g/mol |
| Exact Mass | 581.26566970 g/mol |
| Topological Polar Surface Area (TPSA) | 347.00 Ų |
| XlogP | -8.20 |
| There are no found synonyms. |
![2D Structure of 2-[(1R,2S,3R,4R,5S,6R)-3-(diaminomethylideneamino)-4-[(2R,5S)-3-[(3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]-4-formyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine](https://plantaedb.com/storage/docs/compounds/2023/07/2d0468b0-2700-11ee-bc10-13df27bd8dc8.jpg "2D Structure of 2-[(1R,2S,3R,4R,5S,6R)-3-(diaminomethylideneamino)-4-[(2R,5S)-3-[(3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]-4-formyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
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 | 98.27% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.14% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 96.77% | 96.61% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.48% | 95.93% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 92.84% | 95.58% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 90.39% | 89.34% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.13% | 94.45% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 86.06% | 83.57% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.99% | 94.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.27% | 94.73% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.99% | 96.00% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 82.15% | 92.32% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.00% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.83% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.25% | 95.56% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.18% | 95.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.07% | 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.
To see more specific details click the taxa you are interested in.
| Annona reticulata |
| Corydalis yanhusuo |
| Papaver somniferum |