Vitex norditerpenoid 2
PubChem CID: 11462191
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| Compound Synonyms | Vitex norditerpenoid 2, CHEBI:66363, Q27134910, [(1R,3R,4R,4aS,5'E,8aS)-3,4a,8,8-tetramethyl-5'-(2-oxoethylidene)spiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxolane]-1-yl] acetate |
|---|---|
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 593.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1R,3R,4R,4aS,5'E,8aS)-3,4a,8,8-tetramethyl-5'-(2-oxoethylidene)spiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxolane]-1-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 4.4 |
| Molecular Formula | C21H32O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DTODGYVUKUZPTH-FWVSRRSQSA-N |
| Fcsp3 | 0.8095238095238095 |
| Logs | -4.652 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.715 |
| Compound Name | Vitex norditerpenoid 2 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 348.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 348.23 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 348.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.5871946 |
| Inchi | InChI=1S/C21H32O4/c1-14-13-17(24-15(2)23)18-19(3,4)9-6-10-20(18,5)21(14)11-7-16(25-21)8-12-22/h8,12,14,17-18H,6-7,9-11,13H2,1-5H3/b16-8+/t14-,17-,18+,20+,21-/m1/s1 |
| Smiles | C[C@@H]1C[C@H]([C@@H]2[C@@]([C@@]13CC/C(=C\C=O)/O3)(CCCC2(C)C)C)OC(=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Abies Nobilis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Acrocomia Sclerocarpa (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Alkanna Hirsutissima (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Amsinckia Menziesii (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Avrainvillea Nigricans (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Buddleja Variabilis (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Calea Megacephala (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Cordyline Indivisa (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Corydalis Cornuta (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Delphinium Campylocentrum (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Disepalum Plagioneurum (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Drypetes Roxburghii (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Eremophila Serrulata (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Grindelia Nana (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Hakea Saligna (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Haloxylon Salicornicum (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Jasminum Grandiflorum (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Leucanthemum Maximum (Plant) Rel Props:Source_db:cmaup_ingredients - 19. Outgoing r'ship
FOUND_INto/from Melaleuca Uncinata (Plant) Rel Props:Source_db:cmaup_ingredients - 20. Outgoing r'ship
FOUND_INto/from Mentha Pulegiformis (Plant) Rel Props:Source_db:cmaup_ingredients - 21. Outgoing r'ship
FOUND_INto/from Persea Indica (Plant) Rel Props:Source_db:cmaup_ingredients - 22. Outgoing r'ship
FOUND_INto/from Phegopteris Bukoensis (Plant) Rel Props:Source_db:cmaup_ingredients - 23. Outgoing r'ship
FOUND_INto/from Picris Radicata (Plant) Rel Props:Source_db:cmaup_ingredients - 24. Outgoing r'ship
FOUND_INto/from Pinus Picea (Plant) Rel Props:Source_db:cmaup_ingredients - 25. Outgoing r'ship
FOUND_INto/from Piper Aequale (Plant) Rel Props:Source_db:cmaup_ingredients - 26. Outgoing r'ship
FOUND_INto/from Primula Hirsuta (Plant) Rel Props:Source_db:cmaup_ingredients - 27. Outgoing r'ship
FOUND_INto/from Rhododendron Ferrugineum (Plant) Rel Props:Source_db:cmaup_ingredients - 28. Outgoing r'ship
FOUND_INto/from Scapania Nemorea (Plant) Rel Props:Source_db:cmaup_ingredients - 29. Outgoing r'ship
FOUND_INto/from Senecio Scandens (Plant) Rel Props:Source_db:cmaup_ingredients - 30. Outgoing r'ship
FOUND_INto/from Vallaris Solanacea (Plant) Rel Props:Source_db:cmaup_ingredients - 31. Outgoing r'ship
FOUND_INto/from Viscum Coloratum (Plant) Rel Props:Source_db:cmaup_ingredients - 32. Outgoing r'ship
FOUND_INto/from Vitex Trifolia (Plant) Rel Props:Source_db:cmaup_ingredients