Vitexilactone
PubChem CID: 21636178
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| Compound Synonyms | vitexilactone, 61263-49-8, UNII-8HP9QLE96R, 8HP9QLE96R, [(1R,3R,4R,4aS,8aS)-4-hydroxy-3,4a,8,8-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate, CHEBI:91267, DTXSID20210164, (1R,3R,4R,4aS,8aS)-4-hydroxy-3,4a,8,8-tetramethyl-4-(2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl)decahydronaphthalen-1-yl acetate, 2(5H)-FURANONE, 4-(2-((1R,2R,4R,4AS,8AS)-4-(ACETYLOXY)DECAHYDRO-1-HYDROXY-2,5,5,8A-TETRAMETHYL-1-NAPHTHALENYL)ETHYL)-, (1R,3R,4R,4aS,8aS)-4-hydroxy-3,4a,8,8-tetramethyl-4-[2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl]decahydronaphthalen-1-yl acetate, CHEMBL517619, SCHEMBL4931755, FBWWXAGANVJTLU-HEXLTJKYSA-, DTXCID20132655, GLXC-18197, HY-N1079, AKOS032948565, FS-8875, DA-68612, CS-0016366, Q27163173, [(1R,3R,4R,4aS,8aS)-4-Hydroxy-3,4a,8,8-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetat, 2(5H)-FURANONE, 4-(2-(4-(ACETYLOXY)DECAHYDRO-1-HYDROXY-2,5,5,8A-TETRAMETHYL-1-NAPHTHALENYL)ETHYL)-, (1R-(1.ALPHA.,2.ALPHA.,4.BETA.,4A.ALPHA.,8A.BETA.))-, 2(5H)-FURANONE, 4-(2-(4-(ACETYLOXY)DECAHYDRO-1-HYDROXY-2,5,5,8A-TETRAMETHYL-1-NAPHTHALENYL)ETHYL)-, (1R-(1alpha,2alpha,4beta,4Aalpha,8Abeta))-, InChI=1/C22H34O5/c1-14-11-17(27-15(2)23)19-20(3,4)8-6-9-21(19,5)22(14,25)10-7-16-12-18(24)26-13-16/h12,14,17,19,25H,6-11,13H2,1-5H3/t14-,17-,19+,21+,22-/m1/s1 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC(CCC2CCCC3CCCCC32)C1 |
| Np Classifier Class | Labdane diterpenoids |
| Deep Smiles | CC=O)O[C@@H]C[C@@H]C)[C@][C@@][C@@H]6CC)C)CCC6)))))C))O)CCC=CC=O)OC5 |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC(CCC2CCCC3CCCCC32)CO1 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 651.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1R,3R,4R,4aS,8aS)-4-hydroxy-3,4a,8,8-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C22H34O5 |
| Scaffold Graph Node Bond Level | O=C1C=C(CCC2CCCC3CCCCC32)CO1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FBWWXAGANVJTLU-HEXLTJKYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.8181818181818182 |
| Logs | -4.474 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.015 |
| Synonyms | vitexilactone |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)OC, CC1=CC(=O)OC1, CO |
| Compound Name | Vitexilactone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 378.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 378.241 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 378.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.238155800000001 |
| Inchi | InChI=1S/C22H34O5/c1-14-11-17(27-15(2)23)19-20(3,4)8-6-9-21(19,5)22(14,25)10-7-16-12-18(24)26-13-16/h12,14,17,19,25H,6-11,13H2,1-5H3/t14-,17-,19+,21+,22-/m1/s1 |
| Smiles | C[C@@H]1C[C@H]([C@@H]2[C@@]([C@]1(CCC3=CC(=O)OC3)O)(CCCC2(C)C)C)OC(=O)C |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Abies Nobilis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Acrocomia Sclerocarpa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Alkanna Hirsutissima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Amsinckia Menziesii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Avrainvillea Nigricans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Buddleja Variabilis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Calea Megacephala (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Cordyline Indivisa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Corydalis Cornuta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Delphinium Campylocentrum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Disepalum Plagioneurum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Drypetes Roxburghii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Eremophila Serrulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Grindelia Nana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Hakea Saligna (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Haloxylon Salicornicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Jasminum Grandiflorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Leucanthemum Maximum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Melaleuca Uncinata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Mentha Pulegiformis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Persea Indica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Phegopteris Bukoensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Picris Radicata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 24. Outgoing r'ship
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FOUND_INto/from Piper Aequale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 26. Outgoing r'ship
FOUND_INto/from Primula Hirsuta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 27. Outgoing r'ship
FOUND_INto/from Rhododendron Ferrugineum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 28. Outgoing r'ship
FOUND_INto/from Rodgersia Podophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 29. Outgoing r'ship
FOUND_INto/from Salvia Nubicola (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 30. Outgoing r'ship
FOUND_INto/from Scapania Nemorea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 31. Outgoing r'ship
FOUND_INto/from Senecio Scandens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 32. Outgoing r'ship
FOUND_INto/from Vallaris Solanacea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 33. Outgoing r'ship
FOUND_INto/from Viscum Coloratum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 34. Outgoing r'ship
FOUND_INto/from Vitex Agnus-Castus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 35. Outgoing r'ship
FOUND_INto/from Vitex Negundo (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729 - 36. Outgoing r'ship
FOUND_INto/from Vitex Rotundifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 37. Outgoing r'ship
FOUND_INto/from Vitex Trifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all