(8R,14R)-7-hydroxy-2,2,4,4,10,10,12,12-octamethyl-6-(3-methylbutanoyl)-8,14-bis(2-methylpropyl)-8,14-dihydrochromeno[2,3-a]xanthene-1,3,9,11-tetrone
PubChem CID: 132487859
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 124.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1530.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (8R,14R)-7-hydroxy-2,2,4,4,10,10,12,12-octamethyl-6-(3-methylbutanoyl)-8,14-bis(2-methylpropyl)-8,14-dihydrochromeno[2,3-a]xanthene-1,3,9,11-tetrone |
| Prediction Hob | 0.0 |
| Xlogp | 9.2 |
| Molecular Formula | C41H54O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HBDHPJPEHQRJMY-FGZHOGPDSA-N |
| Fcsp3 | 0.6341463414634146 |
| Logs | -6.095 |
| Rotatable Bond Count | 7.0 |
| Logd | 6.135 |
| Compound Name | (8R,14R)-7-hydroxy-2,2,4,4,10,10,12,12-octamethyl-6-(3-methylbutanoyl)-8,14-bis(2-methylpropyl)-8,14-dihydrochromeno[2,3-a]xanthene-1,3,9,11-tetrone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 674.382 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 674.382 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 674.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -9.423637244897963 |
| Inchi | InChI=1S/C41H54O8/c1-18(2)15-21-24-29(43)28(23(42)17-20(5)6)31-25(30(24)48-34-26(21)32(44)38(7,8)36(46)40(34,11)12)22(16-19(3)4)27-33(45)39(9,10)37(47)41(13,14)35(27)49-31/h18-22,43H,15-17H2,1-14H3/t21-,22-/m1/s1 |
| Smiles | CC(C)C[C@@H]1C2=C(C(=C3C(=C2OC4=C1C(=O)C(C(=O)C4(C)C)(C)C)[C@H](C5=C(O3)C(C(=O)C(C5=O)(C)C)(C)C)CC(C)C)C(=O)CC(C)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acacia Sparsiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Achyranthes Bidentata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Agave Shawii (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Ambrosia Grayi (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Ania Latifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Astrantia Major (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Camellia Sasanqua (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Carpinus Cordata (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Cassia Javanica (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Convallaria Keiskei (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Dirca Occidentalis (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Drypetes Littoralis (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Edgeworthia Gardneri (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Eucalyptus Regnans (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Euphorbia Iberica (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Grindelia Perennis (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Hopea Jucunda (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Khaya Grandifoliola (Plant) Rel Props:Source_db:cmaup_ingredients - 19. Outgoing r'ship
FOUND_INto/from Micromonas Pusilla (Plant) Rel Props:Source_db:cmaup_ingredients - 20. Outgoing r'ship
FOUND_INto/from Myrtus Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients - 21. Outgoing r'ship
FOUND_INto/from Plumbago Pulchella (Plant) Rel Props:Source_db:cmaup_ingredients - 22. Outgoing r'ship
FOUND_INto/from Plumeria Alba (Plant) Rel Props:Source_db:cmaup_ingredients - 23. Outgoing r'ship
FOUND_INto/from Polygala Ruwenzoriensis (Plant) Rel Props:Source_db:cmaup_ingredients - 24. Outgoing r'ship
FOUND_INto/from Rosa Hybrid (Plant) Rel Props:Source_db:cmaup_ingredients - 25. Outgoing r'ship
FOUND_INto/from Rumex Conglomeratus (Plant) Rel Props:Source_db:cmaup_ingredients - 26. Outgoing r'ship
FOUND_INto/from Senecio Desfontainei (Plant) Rel Props:Source_db:cmaup_ingredients - 27. Outgoing r'ship
FOUND_INto/from Silene Inflata (Plant) Rel Props:Source_db:cmaup_ingredients - 28. Outgoing r'ship
FOUND_INto/from Syzygium Jambos (Plant) Rel Props:Source_db:cmaup_ingredients - 29. Outgoing r'ship
FOUND_INto/from Thesium Humile (Plant) Rel Props:Source_db:cmaup_ingredients - 30. Outgoing r'ship
FOUND_INto/from Tilia Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients - 31. Outgoing r'ship
FOUND_INto/from Werneria Decora (Plant) Rel Props:Source_db:cmaup_ingredients