7-Epi-10,11-epoxy-ar-curcumen-15-al
PubChem CID: 91747474
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| Compound Synonyms | NLFRNGVJOBYJLR-ZSOXZCCMSA-N, 7-epi-10,11-epoxy-ar-curcumen-15-al |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 29.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CCCC2CC2)CC1 |
| Np Classifier Class | Bisabolane sesquiterpenoids |
| Deep Smiles | O=Ccccccc6))[C@H]CCCOC3C)C))))))C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC(CCCC2CO2)CC1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 264.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 4-[(2S)-4-(3,3-dimethyloxiran-2-yl)butan-2-yl]benzaldehyde |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H20O2 |
| Scaffold Graph Node Bond Level | c1ccc(CCCC2CO2)cc1 |
| Inchi Key | NLFRNGVJOBYJLR-ZSOXZCCMSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | 10,11-epi- or 7-epi-10,11-epoxy-ar-curcumen-15-al |
| Esol Class | Soluble |
| Functional Groups | CC1OC1(C)C, cC=O |
| Compound Name | 7-Epi-10,11-epoxy-ar-curcumen-15-al |
| Exact Mass | 232.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 232.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 232.32 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H20O2/c1-11(4-9-14-15(2,3)17-14)13-7-5-12(10-16)6-8-13/h5-8,10-11,14H,4,9H2,1-3H3/t11-,14?/m0/s1 |
| Smiles | C[C@@H](CCC1C(O1)(C)C)C2=CC=C(C=C2)C=O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Lantana Camara (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199901/02)14:1<15::aid-ffj777>3.0.co;2-m