Theasaponins E1
PubChem CID: 44566256
Connections displayed (default: 10).
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| Compound Synonyms | theasaponins E1, CHEMBL451530 |
|---|---|
| Topological Polar Surface Area | 424.0 |
| Hydrogen Bond Donor Count | 13.0 |
| Heavy Atom Count | 86.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2550.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 27.0 |
| Iupac Name | (2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bR)-9-acetyloxy-4-formyl-8-hydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | -0.4 |
| Molecular Formula | C59H90O27 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WWVKOCDDDWJQLC-SEBBEXHUSA-N |
| Fcsp3 | 0.864406779661017 |
| Logs | -2.589 |
| Rotatable Bond Count | 17.0 |
| Logd | 0.319 |
| Compound Name | Theasaponins E1 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1230.57 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1230.57 |
| Hydrogen Bond Acceptor Count | 27.0 |
| Molecular Weight | 1231.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 30.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.112920400000002 |
| Inchi | InChI=1S/C59H90O27/c1-10-24(2)49(76)86-46-47(79-25(3)63)59(23-62)27(17-54(46,4)5)26-11-12-32-55(6)15-14-34(56(7,22-61)31(55)13-16-57(32,8)58(26,9)18-33(59)66)81-53-45(85-51-40(72)38(70)37(69)30(19-60)80-51)42(41(73)43(83-53)48(74)75)82-52-44(36(68)29(65)21-78-52)84-50-39(71)35(67)28(64)20-77-50/h10-11,22,27-47,50-53,60,62,64-73H,12-21,23H2,1-9H3,(H,74,75)/b24-10-/t27?,28-,29+,30-,31?,32?,33-,34+,35+,36+,37+,38+,39-,40-,41+,42+,43+,44-,45-,46+,47+,50+,51-,52+,53-,55+,56+,57-,58-,59+/m1/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@H]1[C@@H]([C@@]2([C@@H](C[C@@]3(C(=CCC4[C@]3(CCC5[C@@]4(CC[C@@H]([C@@]5(C)C=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)C)C)C2CC1(C)C)C)O)CO)OC(=O)C |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Aquilaria Sinensis (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Bretschneidera Sinensis (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Camellia Japonica (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Camellia Oleifera (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Camellia Saluenensis (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Camellia Sasanqua (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Camellia Thea (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Cephalotaxus Sinensis (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Chaenomeles Sinensis (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Cordia Sinensis (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Cordyceps Sinensis (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Cryptolepis Sinensis (Plant) Rel Props:Reference: - 16. Outgoing r'ship
FOUND_INto/from Diphylleia Sinensis (Plant) Rel Props:Reference: - 17. Outgoing r'ship
FOUND_INto/from Dolichos Sinensis (Plant) Rel Props:Reference: - 18. Outgoing r'ship
FOUND_INto/from Gleditsia Sinensis (Plant) Rel Props:Reference: - 19. Outgoing r'ship
FOUND_INto/from Incarvillea Sinensis (Plant) Rel Props:Reference: - 20. Outgoing r'ship
FOUND_INto/from Juglans Sinensis (Plant) Rel Props:Reference: - 21. Outgoing r'ship
FOUND_INto/from Macaranga Sinensis (Plant) Rel Props:Reference: - 22. Outgoing r'ship
FOUND_INto/from Miliusa Sinensis (Plant) Rel Props:Reference: - 23. Outgoing r'ship
FOUND_INto/from Miscanthus Sinensis (Plant) Rel Props:Reference: - 24. Outgoing r'ship
FOUND_INto/from Neottia Sinensis (Plant) Rel Props:Reference: - 25. Outgoing r'ship
FOUND_INto/from Nyssa Sinensis (Plant) Rel Props:Reference: - 26. Outgoing r'ship
FOUND_INto/from Pseudotsuga Sinensis (Plant) Rel Props:Reference: - 27. Outgoing r'ship
FOUND_INto/from Saccharum Sinensis (Plant) Rel Props:Reference: - 28. Outgoing r'ship
FOUND_INto/from Scopolia Sinensis (Plant) Rel Props:Reference: - 29. Outgoing r'ship
FOUND_INto/from Selaginella Sinensis (Plant) Rel Props:Reference: - 30. Outgoing r'ship
FOUND_INto/from Spiranthes Sinensis (Plant) Rel Props:Reference: - 31. Outgoing r'ship
FOUND_INto/from Tinospora Sinensis (Plant) Rel Props:Reference: - 32. Outgoing r'ship
FOUND_INto/from Toona Sinensis (Plant) Rel Props:Reference: - 33. Outgoing r'ship
FOUND_INto/from Uncaria Sinensis (Plant) Rel Props:Reference: - 34. Outgoing r'ship
FOUND_INto/from Wisteria Sinensis (Plant) Rel Props:Reference: