[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-6-(acetyloxymethyl)-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aR,6aR,6aS,6bR,8aR,10R,12aS,13R,14bS)-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: 162858103
Connections displayed (default: 10).
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| Topological Polar Surface Area | 307.0 |
|---|---|
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 71.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2030.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 24.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-6-(acetyloxymethyl)-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aR,6aR,6aS,6bR,8aR,10R,12aS,13R,14bS)-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 | 0.0 |
| Xlogp | 0.2 |
| Molecular Formula | C51H80O20 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MVHNUTHABCQEMA-KYACVQQQSA-N |
| Fcsp3 | 0.9019607843137256 |
| Logs | -3.947 |
| Rotatable Bond Count | 12.0 |
| Logd | 1.478 |
| Compound Name | [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-6-(acetyloxymethyl)-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aR,6aR,6aS,6bR,8aR,10R,12aS,13R,14bS)-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 | 1012.52 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1012.52 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 1013.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 24.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.474622199999999 |
| Inchi | InChI=1S/C51H80O20/c1-22-32(55)34(57)37(60)43(67-22)70-40-28(21-65-23(2)52)69-42(39(62)36(40)59)66-20-27-33(56)35(58)38(61)44(68-27)71-45(63)51-16-15-49(8)24(25(51)18-46(3,4)31(54)19-51)17-26(64-10)41-48(7)13-12-30(53)47(5,6)29(48)11-14-50(41,49)9/h17,22,25-30,32-44,53,55-62H,11-16,18-21H2,1-10H3/t22-,25-,26+,27+,28+,29-,30+,32-,33+,34+,35-,36+,37+,38+,39+,40+,41+,42+,43-,44-,48-,49+,50+,51+/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)COC(=O)C)O)O)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 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 Pilocarpus Spicatus (Plant) Rel Props:Source_db:cmaup_ingredients - 21. Outgoing r'ship
FOUND_INto/from Piper Sanctum (Plant) Rel Props:Source_db:cmaup_ingredients - 22. Outgoing r'ship
FOUND_INto/from Plectranthus Purpuratus (Plant) Rel Props:Source_db:cmaup_ingredients - 23. Outgoing r'ship
FOUND_INto/from Pluchea Suaveolens (Plant) Rel Props:Source_db:cmaup_ingredients - 24. Outgoing r'ship
FOUND_INto/from Prunus Lusitanica (Plant) Rel Props:Source_db:cmaup_ingredients - 25. Outgoing r'ship
FOUND_INto/from Ranunculus Acris (Plant) Rel Props:Source_db:cmaup_ingredients - 26. Outgoing r'ship
FOUND_INto/from Stevia Connata (Plant) Rel Props:Source_db:cmaup_ingredients - 27. Outgoing r'ship
FOUND_INto/from Tephrosia Pumila (Plant) Rel Props:Source_db:cmaup_ingredients - 28. Outgoing r'ship
FOUND_INto/from Tephrosia Vogelii (Plant) Rel Props:Source_db:cmaup_ingredients - 29. Outgoing r'ship
FOUND_INto/from Thaminophyllum Multiflorum (Plant) Rel Props:Source_db:cmaup_ingredients - 30. Outgoing r'ship
FOUND_INto/from Vicia Benghalensis (Plant) Rel Props:Source_db:cmaup_ingredients - 31. Outgoing r'ship
FOUND_INto/from Vitis Silvestris (Plant) Rel Props:Source_db:cmaup_ingredients - 32. Outgoing r'ship
FOUND_INto/from Walsura Tubulata (Plant) Rel Props:Source_db:cmaup_ingredients