Puniceaside B
PubChem CID: 49863991
Connections displayed (default: 10).
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| Compound Synonyms | PUNICEASIDE B, 1,4,6,8-tetrahydroxy-2-((5R,8S)-1,3,5-trihydroxy-9-oxo-8-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-5,6,7,8-tetrahydroxanthen-2-yl)xanthen-9-one, 1,4,6,8-tetrahydroxy-2-[(5R,8S)-1,3,5-trihydroxy-9-oxo-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,8-tetrahydroxanthen-2-yl]xanthen-9-one, CHEMBL1214705 |
|---|---|
| Topological Polar Surface Area | 294.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1310.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | 1,4,6,8-tetrahydroxy-2-[(5R,8S)-1,3,5-trihydroxy-9-oxo-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,8-tetrahydroxanthen-2-yl]xanthen-9-one |
| Prediction Hob | 0.0 |
| Xlogp | 0.4 |
| Molecular Formula | C32H28O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HECROWLXEXBVDW-DDFBWJSFSA-N |
| Fcsp3 | 0.3125 |
| Logs | -5.082 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.383 |
| Compound Name | Puniceaside B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 684.133 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 684.133 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 684.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.611114779591841 |
| Inchi | InChI=1S/C32H28O17/c33-7-17-24(40)28(44)29(45)32(49-17)48-14-2-1-10(35)30-21(14)27(43)20-16(47-30)6-12(37)18(25(20)41)9-5-13(38)31-22(23(9)39)26(42)19-11(36)3-8(34)4-15(19)46-31/h3-6,10,14,17,24,28-29,32-41,44-45H,1-2,7H2/t10-,14+,17-,24-,28+,29-,32-/m1/s1 |
| Smiles | C1C[C@@H](C2=C([C@@H]1O)OC3=C(C2=O)C(=C(C(=C3)O)C4=CC(=C5C(=C4O)C(=O)C6=C(C=C(C=C6O5)O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Meconopsis Punicea (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Sesbania Punicea (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Swertia Alata (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Swertia Angustifolia (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Swertia Bimaculata (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Swertia Calycina (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Swertia Chinensis (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Swertia Chirata (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Swertia Chirayita (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Swertia Ciliata (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Swertia Cincta (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Swertia Cordata (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Swertia Corymbosa (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Swertia Decora (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Swertia Decussata (Plant) Rel Props:Reference: - 16. Outgoing r'ship
FOUND_INto/from Swertia Delavayi (Plant) Rel Props:Reference: - 17. Outgoing r'ship
FOUND_INto/from Swertia Densiflora (Plant) Rel Props:Reference: - 18. Outgoing r'ship
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FOUND_INto/from Swertia Punctata (Plant) Rel Props:Reference: - 41. Outgoing r'ship
FOUND_INto/from Swertia Punicea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 42. Outgoing r'ship
FOUND_INto/from Swertia Purpurascens (Plant) Rel Props:Reference: - 43. Outgoing r'ship
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