1-Peroxyferolide
PubChem CID: 442290
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| Compound Synonyms | 1-Peroxyferolide, 61228-73-7, peroxyferolide, CHEBI:666, DTXSID40331789, [(1S,2R,4R,7R,10R,11R)-7-hydroperoxy-4-methyl-8,12-dimethylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradecan-10-yl] acetate, C09526, CHEMBL518136, ((1S,2R,4R,7R,10R,11R)-7-hydroperoxy-4-methyl-8,12-dimethylidene-13-oxo-3,14-dioxatricyclo(9.3.0.02,4)tetradecan-10-yl) acetate, DTXCID40282883, Q27105325 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 94.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCC2CC2C2CC(C)C(C)C2CC1 |
| Np Classifier Class | Germacrane sesquiterpenoids |
| Deep Smiles | OO[C@@H]CC[C@@]C)O[C@@H]3[C@@H][C@@H][C@@H]CC%11=C)))OC=O)C))))C=C)C=O)O5 |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCCC2OC2C2OC(O)C(C)C2CC1 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 598.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1S,2R,4R,7R,10R,11R)-7-hydroperoxy-4-methyl-8,12-dimethylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradecan-10-yl] acetate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H22O7 |
| Scaffold Graph Node Bond Level | C=C1CCCC2OC2C2OC(=O)C(=C)C2CC1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IHYLMNWQQGXGJT-TYVJZBCKSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6470588235294118 |
| Logs | -3.487 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.805 |
| Synonyms | peroxyferolide |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, C=C1CCOC1=O, CC(=O)OC, COO, C[C@@]1(C)O[C@@H]1C |
| Compound Name | 1-Peroxyferolide |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 338.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 338.137 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 338.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.3194072000000006 |
| Inchi | InChI=1S/C17H22O7/c1-8-7-12(21-10(3)18)13-9(2)16(19)22-14(13)15-17(4,23-15)6-5-11(8)24-20/h11-15,20H,1-2,5-7H2,3-4H3/t11-,12-,13-,14+,15-,17-/m1/s1 |
| Smiles | CC(=O)O[C@@H]1CC(=C)[C@@H](CC[C@@]2([C@H](O2)[C@@H]3[C@@H]1C(=C)C(=O)O3)C)OO |
| Nring | 7.0 |
| 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 Codonopsis Pilosula (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Liriodendron Tulipifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Polygala Tenuifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all