Millefin
PubChem CID: 5319830
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| Compound Synonyms | Millefin, 4-(acetyloxy)-3,6,10-trimethyl-2-oxo-2H,3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-9-yl acetate, (3R,3AR,4R,9S,11as)-9-(acetyloxy)-3,6,10-trimethyl-2-oxo-2H,3H,3ah,4H,5H,8H,9H,11ah-cyclodeca(b)furan-4-yl acetic acid, (3R,3AR,4R,9S,11as)-9-(acetyloxy)-3,6,10-trimethyl-2-oxo-2H,3H,3ah,4H,5H,8H,9H,11ah-cyclodeca[b]furan-4-yl acetic acid, 39262-27-6, 4-(acetyloxy)-3,6,10-trimethyl-2-oxo-2H,3H,3aH,4H,5H,8H,9H,11aH-cyclodeca(b)furan-9-yl acetate, CHEBI:175476, [(6E,10E)-4-acetyloxy-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]uran-9-yl] acetate |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 78.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CCCCCCCCC2C1 |
| Np Classifier Class | Germacrane sesquiterpenoids |
| Deep Smiles | CC=O)OCC/C=CC)/CCCC/C=C/%10C)))OC=O)C5C))))))OC=O)C |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Prenol lipids |
| Description | Constituent of Achillea millefolium (yarrow). Millefin is found in herbs and spices. |
| Scaffold Graph Node Level | OC1CC2CCCCCCCCC2O1 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 617.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(6E,10E)-4-acetyloxy-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-9-yl] acetate |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.0 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Terpene lactones |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H26O6 |
| Scaffold Graph Node Bond Level | O=C1CC2CCC=CCCC=CC2O1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OHMAVTDVTQMMMR-BBYAVRKXSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.631578947368421 |
| Logs | -2.522 |
| Rotatable Bond Count | 4.0 |
| State | Solid |
| Logd | 1.541 |
| Synonyms | Millefin, 9-(Acetyloxy)-3,6,10-trimethyl-2-oxo-2H,3H,3ah,4H,5H,8H,9H,11ah-cyclodeca[b]furan-4-yl acetic acid, millefin |
| Esol Class | Soluble |
| Functional Groups | C/C=C(/C)C, COC(C)=O |
| Compound Name | Millefin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 350.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 350.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 350.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 2.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -3.0148482000000003 |
| Inchi | InChI=1S/C19H26O6/c1-10-6-7-15(23-13(4)20)11(2)9-17-18(12(3)19(22)25-17)16(8-10)24-14(5)21/h6,9,12,15-18H,7-8H2,1-5H3/b10-6+,11-9+ |
| Smiles | CC1C2C(C/C(=C/CC(/C(=C/C2OC1=O)/C)OC(=O)C)/C)OC(=O)C |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Germacranolides and derivatives |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Achillea Alpina (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Achillea Arabica (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Achillea Biebersteinii (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Achillea Clypeolata (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Achillea Collina (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Achillea Cretica (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Achillea Fragrantissima (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Achillea Holosericea (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Achillea Leptophylla (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Achillea Lycaonica (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Achillea Macrophylla (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Achillea Magnifica (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Achillea Micrantha (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Achillea Millefolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Achillea Moschata (Plant) Rel Props:Reference: - 16. Outgoing r'ship
FOUND_INto/from Achillea Nana (Plant) Rel Props:Reference: - 17. Outgoing r'ship
FOUND_INto/from Achillea Pratensis (Plant) Rel Props:Reference: - 18. Outgoing r'ship
FOUND_INto/from Achillea Pseudopectinata (Plant) Rel Props:Reference: - 19. Outgoing r'ship
FOUND_INto/from Achillea Santolina (Plant) Rel Props:Reference: - 20. Outgoing r'ship
FOUND_INto/from Achillea Serbica (Plant) Rel Props:Reference: - 21. Outgoing r'ship
FOUND_INto/from Achillea Sibirica (Plant) Rel Props:Reference: - 22. Outgoing r'ship
FOUND_INto/from Achillea Tuzsonii (Plant) Rel Props:Reference: - 23. Outgoing r'ship
FOUND_INto/from Achillea Wilhelmsii (Plant) Rel Props:Reference: - 24. Outgoing r'ship
FOUND_INto/from Achillea Wilsoniana (Plant) Rel Props:Reference: - 25. Outgoing r'ship
FOUND_INto/from Panicum Antidotale (Plant) Rel Props:Reference: - 26. Outgoing r'ship
FOUND_INto/from Panicum Antidote (Plant) Rel Props:Reference: - 27. Outgoing r'ship
FOUND_INto/from Panicum Iaceum (Plant) Rel Props:Reference: - 28. Outgoing r'ship
FOUND_INto/from Panicum Maximum (Plant) Rel Props:Reference: - 29. Outgoing r'ship
FOUND_INto/from Panicum Miliaceum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 30. Outgoing r'ship
FOUND_INto/from Panicum Milliare (Plant) Rel Props:Reference: - 31. Outgoing r'ship
FOUND_INto/from Panicum Repens (Plant) Rel Props:Reference: - 32. Outgoing r'ship
FOUND_INto/from Panicum Sumatrense (Plant) Rel Props:Reference: