Spicatanol Methyl Ether
PubChem CID: 44574437
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| Compound Synonyms | Spicatanol methyl ether, (2R)-3-((E)-2-((1S,4aS,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl)ethenyl)-2-methoxy-2H-furan-5-one, (2R)-3-[(E)-2-[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]ethenyl]-2-methoxy-2H-furan-5-one, CHEMBL467052 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC(CCC2CCC(C)C3CCCCC23)C1 |
| Deep Smiles | CO[C@@H]OC=O)C=C5/C=C/[C@H]C=CC=O)[C@@H][C@]6C)CCCC6C)C)))))))))C |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC(CCC2CCC(O)C3CCCCC23)CO1 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 682.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2R)-3-[(E)-2-[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]ethenyl]-2-methoxy-2H-furan-5-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H28O4 |
| Scaffold Graph Node Bond Level | O=C1C=C(C=CC2C=CC(=O)C3CCCCC23)CO1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ILKIVDALMQTOOO-XYSGFGBLSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6190476190476191 |
| Logs | -4.615 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.189 |
| Synonyms | spicatanol methyl ether |
| Esol Class | Moderately soluble |
| Functional Groups | CC(C)=CC(C)=O, CO[C@@H]1OC(=O)C=C1/C=C/C |
| Compound Name | Spicatanol Methyl Ether |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 344.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 344.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.0833962 |
| Inchi | InChI=1S/C21H28O4/c1-13-11-16(22)18-20(2,3)9-6-10-21(18,4)15(13)8-7-14-12-17(23)25-19(14)24-5/h7-8,11-12,15,18-19H,6,9-10H2,1-5H3/b8-7+/t15-,18-,19+,21+/m0/s1 |
| Smiles | CC1=CC(=O)[C@@H]2[C@@]([C@H]1/C=C/C3=CC(=O)O[C@H]3OC)(CCCC2(C)C)C |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Hedychium Spicatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all