[(2R,3S,4R,5R,6S)-6-[[(2S,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aR,6aS,6aR,6bS,8aR,10R,12aR,13S,14bR)-10-hydroxy-13-methoxy-2,2,6a,6b,9,9,12a-heptamethyl-3-oxo-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate
PubChem CID: 162975125
Connections displayed (default: 10).
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| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 301.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Inchi Key | MQBKZJIWLUYLMU-BQDKLNCHSA-N |
| Fcsp3 | 0.9183673469387756 |
| Rotatable Bond Count | 10.0 |
| Heavy Atom Count | 68.0 |
| Compound Name | [(2R,3S,4R,5R,6S)-6-[[(2S,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aR,6aS,6aR,6bS,8aR,10R,12aR,13S,14bR)-10-hydroxy-13-methoxy-2,2,6a,6b,9,9,12a-heptamethyl-3-oxo-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 970.514 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 970.514 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1910.0 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 971.1 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 24.0 |
| Iupac Name | [(2R,3S,4R,5R,6S)-6-[[(2S,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aR,6aS,6aR,6bS,8aR,10R,12aR,13S,14bR)-10-hydroxy-13-methoxy-2,2,6a,6b,9,9,12a-heptamethyl-3-oxo-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate |
| Total Atom Stereocenter Count | 24.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -4.980592800000001 |
| Inchi | InChI=1S/C49H78O19/c1-21-30(53)32(55)35(58)41(64-21)67-38-25(19-50)65-40(37(60)34(38)57)63-20-26-31(54)33(56)36(59)42(66-26)68-43(61)49-15-14-47(7)22(23(49)17-44(2,3)29(52)18-49)16-24(62-9)39-46(6)12-11-28(51)45(4,5)27(46)10-13-48(39,47)8/h16,21,23-28,30-42,50-51,53-60H,10-15,17-20H2,1-9H3/t21-,23+,24-,25-,26-,27-,28+,30-,31-,32+,33+,34-,35-,36-,37-,38-,39-,40-,41+,42+,46+,47-,48-,49+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)OC[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)OC(=O)[C@@]45CC[C@]6(C(=C[C@@H]([C@@H]7[C@@]6(CC[C@@H]8[C@]7(CC[C@H](C8(C)C)O)C)C)OC)[C@H]4CC(C(=O)C5)(C)C)C)O)O)O)CO)O)O)O |
| Xlogp | -0.3 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C49H78O19 |
- 1. Outgoing r'ship
FOUND_INto/from Amelanchier Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Anisodus Tanguticus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Aster Ageratoides (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Calea Pilosa (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Callerya Cinerea (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Carlina Acanthifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Cineraria Geifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Delphinium Cashmerianum (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Eremostachys Moluccelloides (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Guarea Trichilioides (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Halocarpus Biformis (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Helichrysum Davenportii (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Heuchera Cylindrica (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Iochroma Australe (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Maytenus Hookeri (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Mussaenda Parviflora (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Nepeta Multifida (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Osmanthus Heterophyllus (Plant) Rel Props:Source_db:cmaup_ingredients - 19. Outgoing r'ship
FOUND_INto/from Panax Papyrifer (Plant) Rel Props:Source_db:cmaup_ingredients - 20. Outgoing r'ship
FOUND_INto/from Petrorhagia Dubia (Plant) Rel Props:Source_db:cmaup_ingredients - 21. Outgoing r'ship
FOUND_INto/from Pilocarpus Spicatus (Plant) Rel Props:Source_db:cmaup_ingredients - 22. Outgoing r'ship
FOUND_INto/from Piper Sanctum (Plant) Rel Props:Source_db:cmaup_ingredients - 23. Outgoing r'ship
FOUND_INto/from Plectranthus Purpuratus (Plant) Rel Props:Source_db:cmaup_ingredients - 24. Outgoing r'ship
FOUND_INto/from Pluchea Suaveolens (Plant) Rel Props:Source_db:cmaup_ingredients - 25. Outgoing r'ship
FOUND_INto/from Prunus Lusitanica (Plant) Rel Props:Source_db:cmaup_ingredients - 26. Outgoing r'ship
FOUND_INto/from Ranunculus Acris (Plant) Rel Props:Source_db:cmaup_ingredients - 27. Outgoing r'ship
FOUND_INto/from Senecio Rupestris (Plant) Rel Props:Source_db:cmaup_ingredients - 28. Outgoing r'ship
FOUND_INto/from Stevia Connata (Plant) Rel Props:Source_db:cmaup_ingredients - 29. Outgoing r'ship
FOUND_INto/from Tephrosia Pumila (Plant) Rel Props:Source_db:cmaup_ingredients - 30. Outgoing r'ship
FOUND_INto/from Tephrosia Vogelii (Plant) Rel Props:Source_db:cmaup_ingredients - 31. Outgoing r'ship
FOUND_INto/from Thaminophyllum Multiflorum (Plant) Rel Props:Source_db:cmaup_ingredients - 32. Outgoing r'ship
FOUND_INto/from Vicia Benghalensis (Plant) Rel Props:Source_db:cmaup_ingredients - 33. Outgoing r'ship
FOUND_INto/from Vitis Silvestris (Plant) Rel Props:Source_db:cmaup_ingredients