2-hydroxy-1,5,6-trimethoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyxanthen-9-one
PubChem CID: 71747857
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL2409387 |
|---|---|
| Topological Polar Surface Area | 233.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 941.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | 2-hydroxy-1,5,6-trimethoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyxanthen-9-one |
| Prediction Hob | 0.0 |
| Xlogp | -1.7 |
| Molecular Formula | C27H32O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NCWXFEPNWDKNAA-OFRYIYKOSA-N |
| Fcsp3 | 0.5185185185185185 |
| Logs | -3.864 |
| Rotatable Bond Count | 8.0 |
| Logd | -0.219 |
| Compound Name | 2-hydroxy-1,5,6-trimethoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyxanthen-9-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 612.169 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 612.169 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 612.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.613559632558143 |
| Inchi | InChI=1S/C27H32O16/c1-36-13-6-12(16-19(32)15-11(41-25(16)24(13)38-3)5-4-9(28)23(15)37-2)42-27-22(35)20(33)18(31)14(43-27)8-40-26-21(34)17(30)10(29)7-39-26/h4-6,10,14,17-18,20-22,26-31,33-35H,7-8H2,1-3H3/t10-,14-,17+,18-,20+,21-,22-,26+,27-/m1/s1 |
| Smiles | COC1=C(C2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O)O)O)O)C(=O)C5=C(O2)C=CC(=C5OC)O)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Swertia Alata (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Swertia Angustifolia (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Swertia Bimaculata (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Swertia Calycina (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Swertia Chinensis (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Swertia Chirata (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Swertia Chirayita (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Swertia Ciliata (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Swertia Cincta (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Swertia Cordata (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Swertia Corymbosa (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Swertia Decora (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Swertia Decussata (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Swertia Delavayi (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Swertia Densiflora (Plant) Rel Props:Reference: - 16. Outgoing r'ship
FOUND_INto/from Swertia Dilatata (Plant) Rel Props:Reference: - 17. Outgoing r'ship
FOUND_INto/from Swertia Erythrosticta (Plant) Rel Props:Reference: - 18. Outgoing r'ship
FOUND_INto/from Swertia Fasciculata (Plant) Rel Props:Reference: - 19. Outgoing r'ship
FOUND_INto/from Swertia Franchetiana (Plant) Rel Props:Reference: - 20. Outgoing r'ship
FOUND_INto/from Swertia Hickinii (Plant) Rel Props:Reference: - 21. Outgoing r'ship
FOUND_INto/from Swertia Japonica (Plant) Rel Props:Reference: - 22. Outgoing r'ship
FOUND_INto/from Swertia Kouitchensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Swertia Lawii (Plant) Rel Props:Reference: - 24. Outgoing r'ship
FOUND_INto/from Swertia Leduci (Plant) Rel Props:Reference: - 25. Outgoing r'ship
FOUND_INto/from Swertia Leducii (Plant) Rel Props:Reference: - 26. Outgoing r'ship
FOUND_INto/from Swertia Lloydioides (Plant) Rel Props:Reference: - 27. Outgoing r'ship
FOUND_INto/from Swertia Macrosperma (Plant) Rel Props:Reference: - 28. Outgoing r'ship
FOUND_INto/from Swertia Minor (Plant) Rel Props:Reference: - 29. Outgoing r'ship
FOUND_INto/from Swertia Mussotii (Plant) Rel Props:Reference: - 30. Outgoing r'ship
FOUND_INto/from Swertia Nervosa (Plant) Rel Props:Reference: - 31. Outgoing r'ship
FOUND_INto/from Swertia Paniculata (Plant) Rel Props:Reference: - 32. Outgoing r'ship
FOUND_INto/from Swertia Patens (Plant) Rel Props:Reference: - 33. Outgoing r'ship
FOUND_INto/from Swertia Perennis (Plant) Rel Props:Reference: - 34. Outgoing r'ship
FOUND_INto/from Swertia Petiolata (Plant) Rel Props:Reference: - 35. Outgoing r'ship
FOUND_INto/from Swertia Pseudochinensis (Plant) Rel Props:Reference: - 36. Outgoing r'ship
FOUND_INto/from Swertia Pubescens (Plant) Rel Props:Reference: - 37. Outgoing r'ship
FOUND_INto/from Swertia Pulchella (Plant) Rel Props:Reference: - 38. Outgoing r'ship
FOUND_INto/from Swertia Punctata (Plant) Rel Props:Reference: - 39. Outgoing r'ship
FOUND_INto/from Swertia Punicea (Plant) Rel Props:Reference: - 40. Outgoing r'ship
FOUND_INto/from Swertia Purpurascens (Plant) Rel Props:Reference: - 41. Outgoing r'ship
FOUND_INto/from Swertia Randainensis (Plant) Rel Props:Reference: - 42. Outgoing r'ship
FOUND_INto/from Swertia Spaciosa (Plant) Rel Props:Reference: - 43. Outgoing r'ship
FOUND_INto/from Swertia Swertiopsis (Plant) Rel Props:Reference: - 44. Outgoing r'ship
FOUND_INto/from Swertia Swertopsis (Plant) Rel Props:Reference: - 45. Outgoing r'ship
FOUND_INto/from Swertia Thomsonii (Plant) Rel Props:Reference: - 46. Outgoing r'ship
FOUND_INto/from Swertia Tosaensis (Plant) Rel Props:Reference: