2-[(1S,2S,3R,4R,5R,6R)-2-[(2S,3R,4R,5R)-3-[(2S,3S,4S,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-formyl-4-hydroxy-5-methyloxolan-2-yl]oxy-5-(diaminomethylideneamino)-3,4,6-trihydroxycyclohexyl]guanidine
PubChem CID: 162842749
Connections displayed (default: 10).
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| Topological Polar Surface Area | 350.0 |
|---|---|
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 923.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | 2-[(1S,2S,3R,4R,5R,6R)-2-[(2S,3R,4R,5R)-3-[(2S,3S,4S,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-formyl-4-hydroxy-5-methyloxolan-2-yl]oxy-5-(diaminomethylideneamino)-3,4,6-trihydroxycyclohexyl]guanidine |
| Prediction Hob | 0.0 |
| Xlogp | -8.5 |
| Molecular Formula | C20H37N7O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JRXYPBHDEAIYID-COUNUTNGSA-N |
| Fcsp3 | 0.85 |
| Logs | -1.063 |
| Rotatable Bond Count | 8.0 |
| Logd | -1.7 |
| Compound Name | 2-[(1S,2S,3R,4R,5R,6R)-2-[(2S,3R,4R,5R)-3-[(2S,3S,4S,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-formyl-4-hydroxy-5-methyloxolan-2-yl]oxy-5-(diaminomethylideneamino)-3,4,6-trihydroxycyclohexyl]guanidine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 567.25 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 567.25 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 567.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 2.139571399999999 |
| Inchi | InChI=1S/C20H37N7O12/c1-4-20(35,3-29)15(39-16-6(21)10(31)9(30)5(2-28)37-16)17(36-4)38-14-8(27-19(24)25)11(32)7(26-18(22)23)12(33)13(14)34/h3-17,28,30-35H,2,21H2,1H3,(H4,22,23,26)(H4,24,25,27)/t4-,5-,6+,7-,8+,9+,10+,11-,12-,13-,14+,15+,16+,17-,20-/m1/s1 |
| Smiles | C[C@@H]1[C@@]([C@H]([C@H](O1)O[C@H]2[C@H]([C@@H]([C@H]([C@H]([C@H]2O)O)N=C(N)N)O)N=C(N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@H](O3)CO)O)O)N)(C=O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aglaia Gigantea (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Andropogon Nardus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Clibadium Pentaneuron (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Croton Californicus (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Croton Sparsiflorus (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Culcitium Canescens (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Dendrobium Rotundatum (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Eriostemon Fitzgeraldii (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Espeletia Marcana (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Malva Crispa (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Neoalsomitra Integrifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Nolina Erumpens (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Petasites Niveus (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Picrorhiza Kurrooa (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Piptolepis Leptospermoides (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Ratibida Latipalearis (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Solanum Toxicarium (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Toxicodendron Succedaneum (Plant) Rel Props:Source_db:cmaup_ingredients - 19. Outgoing r'ship
FOUND_INto/from Weddellina Squamulosa (Plant) Rel Props:Source_db:cmaup_ingredients