(2R,3R,4S,5S)-2-[(2R,3R,4R,5R,6R)-6-[(2S,3S,4R,5S)-2-[(1R,2S,3R,4S,5S,6S)-2,4-bis(diaminomethylideneamino)-3,5,6-trihydroxycyclohexyl]oxy-4-formyl-4-hydroxy-5-methyloxolan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-(methylamino)oxan-3-yl]oxy-3,4-dihydroxy-5-(hydroxymethyl)oxolane-3-carboxylic acid
PubChem CID: 163098371
Connections displayed (default: 10).
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| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 433.0 |
| Hydrogen Bond Donor Count | 15.0 |
| Inchi Key | ILBIJYYHQHTSRJ-AKOXJKLKSA-N |
| Fcsp3 | 0.8518518518518519 |
| Rotatable Bond Count | 13.0 |
| Heavy Atom Count | 52.0 |
| Compound Name | (2R,3R,4S,5S)-2-[(2R,3R,4R,5R,6R)-6-[(2S,3S,4R,5S)-2-[(1R,2S,3R,4S,5S,6S)-2,4-bis(diaminomethylideneamino)-3,5,6-trihydroxycyclohexyl]oxy-4-formyl-4-hydroxy-5-methyloxolan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-(methylamino)oxan-3-yl]oxy-3,4-dihydroxy-5-(hydroxymethyl)oxolane-3-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 757.298 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 757.298 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1330.0 |
| Hydrogen Bond Acceptor Count | 21.0 |
| Molecular Weight | 757.7 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 19.0 |
| Iupac Name | (2R,3R,4S,5S)-2-[(2R,3R,4R,5R,6R)-6-[(2S,3S,4R,5S)-2-[(1R,2S,3R,4S,5S,6S)-2,4-bis(diaminomethylideneamino)-3,5,6-trihydroxycyclohexyl]oxy-4-formyl-4-hydroxy-5-methyloxolan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-(methylamino)oxan-3-yl]oxy-3,4-dihydroxy-5-(hydroxymethyl)oxolane-3-carboxylic acid |
| Total Atom Stereocenter Count | 19.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | 3.753935199999998 |
| Inchi | InChI=1S/C27H47N7O18/c1-6-26(45,5-37)19(21(47-6)50-17-10(34-25(30)31)12(38)9(33-24(28)29)13(39)15(17)41)52-20-11(32-2)14(40)16(7(3-35)48-20)51-23-27(46,22(43)44)18(42)8(4-36)49-23/h5-21,23,32,35-36,38-42,45-46H,3-4H2,1-2H3,(H,43,44)(H4,28,29,33)(H4,30,31,34)/t6-,7+,8-,9-,10-,11+,12+,13-,14+,15-,16-,17+,18-,19+,20+,21+,23+,26+,27-/m0/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[C@@H]4[C@]([C@H]([C@@H](O4)CO)O)(C(=O)O)O)O)NC)(C=O)O |
| Xlogp | -12.4 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C27H47N7O18 |
- 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