Isoivaxillin
PubChem CID: 13992470
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| Compound Synonyms | isoivaxillin |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 51.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CC3CC3CCC3CC3CC2C1 |
| Np Classifier Class | Germacrane sesquiterpenoids |
| Deep Smiles | O=CO[C@@H][C@@H][C@H]5C))C[C@H]O[C@]3C)CC[C@H][C@]C%11)C)O3 |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2CC3OC3CCC3OC3CC2O1 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 436.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1R,3R,5R,8S,10R,12S,15R)-5,10,15-trimethyl-4,9,13-trioxatetracyclo[10.3.0.03,5.08,10]pentadecan-14-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H22O4 |
| Scaffold Graph Node Bond Level | O=C1CC2CC3OC3CCC3OC3CC2O1 |
| Inchi Key | NEDIZKCLFIUESJ-OLTWEKASSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | isoivaxillin |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O, C[C@@H]1O[C@@]1(C)C, C[C@H]1O[C@@]1(C)C |
| Compound Name | Isoivaxillin |
| Exact Mass | 266.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 266.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 266.33 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H22O4/c1-8-9-6-12-14(2,19-12)5-4-11-15(3,18-11)7-10(9)17-13(8)16/h8-12H,4-7H2,1-3H3/t8-,9-,10+,11+,12-,14-,15-/m1/s1 |
| Smiles | C[C@@H]1[C@H]2C[C@@H]3[C@](O3)(CC[C@H]4[C@](O4)(C[C@@H]2OC1=O)C)C |
| 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 Carpesium Abrotanoides (Plant) Rel Props:Reference:ISBN:9788185042138