[(2R,3S,4S,5R,6S)-6-[[(1S,4aR,5R,7S,7aS)-5,7-dihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate
PubChem CID: 44575707
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL521494 |
|---|---|
| Topological Polar Surface Area | 185.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 778.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-6-[[(1S,4aR,5R,7S,7aS)-5,7-dihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | -0.9 |
| Molecular Formula | C23H30O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UATKLEJGJXQCCG-CLYWGZERSA-N |
| Fcsp3 | 0.6086956521739131 |
| Logs | -2.708 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.345 |
| Compound Name | [(2R,3S,4S,5R,6S)-6-[[(1S,4aR,5R,7S,7aS)-5,7-dihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 498.174 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 498.174 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 498.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.0347393428571445 |
| Inchi | InChI=1S/C23H30O12/c1-23(30)8-13(25)11-5-6-32-21(16(11)23)35-22-19(28)18(27)17(26)15(34-22)9-33-20(29)10-3-4-12(24)14(7-10)31-2/h3-7,11,13,15-19,21-22,24-28,30H,8-9H2,1-2H3/t11-,13+,15+,16+,17+,18-,19+,21-,22-,23-/m0/s1 |
| Smiles | C[C@@]1(C[C@H]([C@H]2[C@@H]1[C@@H](OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C4=CC(=C(C=C4)O)OC)O)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ehretia Laevis (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Lycianthes Laevis (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Maytenus Apurimacensis (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Maytenus Aquifolium (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Maytenus Buchananii (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Maytenus Buxifolia (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Maytenus Canariensis (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Maytenus Chiapensis (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Maytenus Chuchuhuasca (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Maytenus Chuchuhuasha (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Maytenus Cuzcoina (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Maytenus Emarginata (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Maytenus Guianensis (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Maytenus Heterophylla (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Maytenus Hookeri (Plant) Rel Props:Reference: - 16. Outgoing r'ship
FOUND_INto/from Maytenus Horrida (Plant) Rel Props:Reference: - 17. Outgoing r'ship
FOUND_INto/from Maytenus Ilicifolia (Plant) Rel Props:Reference: - 18. Outgoing r'ship
FOUND_INto/from Maytenus Imbricata (Plant) Rel Props:Reference: - 19. Outgoing r'ship
FOUND_INto/from Maytenus Krukovii (Plant) Rel Props:Reference: - 20. Outgoing r'ship
FOUND_INto/from Maytenus Laevis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Maytenus Loeseneri (Plant) Rel Props:Reference: - 22. Outgoing r'ship
FOUND_INto/from Maytenus Mossambicensis (Plant) Rel Props:Reference: - 23. Outgoing r'ship
FOUND_INto/from Maytenus Octogona (Plant) Rel Props:Reference: - 24. Outgoing r'ship
FOUND_INto/from Maytenus Retusa (Plant) Rel Props:Reference: - 25. Outgoing r'ship
FOUND_INto/from Maytenus Rothiana (Plant) Rel Props:Reference: - 26. Outgoing r'ship
FOUND_INto/from Maytenus Serrata (Plant) Rel Props:Reference: - 27. Outgoing r'ship
FOUND_INto/from Mnesithea Laevis (Plant) Rel Props:Reference: