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
PubChem CID: 11968896
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 347.0 |
|---|---|
| Hydrogen Bond Donor Count | 13.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 940.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| 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 |
| Prediction Hob | 0.0 |
| Xlogp | -8.2 |
| Molecular Formula | C21H39N7O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YSRDCKQXNRQPTP-LAXMEKGTSA-N |
| Fcsp3 | 0.8571428571428571 |
| Logs | -0.248 |
| Rotatable Bond Count | 9.0 |
| Logd | -1.518 |
| Compound 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 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 581.266 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 581.266 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 581.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 1.9611039999999997 |
| 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 |
| Smiles | 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 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Annona Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Corydalis Yanhusuo (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Papaver Somniferum (Plant) Rel Props:Source_db:cmaup_ingredients