Hydroxyjatrophone
PubChem CID: 5476765
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| Compound Synonyms | Hydroxyjatrophone, 2-Hydroxyjatrophone, NSC353456, JATROPHONE,6-ISO, 2.beta.-Hydroxyjatrophone, JATROPHONE, 2A-HYDROXY-, JATROPHONE, 2B-HYDROXY-, 2.beta.-Hydroxy-5,6-isojatrophone, NSC266490, NSC353455, NSC-266490, NSC-353455, NSC-353456, 85201-83-8, 85201-31-6 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCCC2CC(C)C3(CCCC3CC1)C2 |
| Np Classifier Class | Jatrophane diterpenoids |
| Deep Smiles | C/C=C/C=CCCC5OC=CC5=O))C))CC/C=CC%14=O))))C)C)))))))C)O |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Dihydrofurans |
| Scaffold Graph Node Level | OC1CCCCC2CC(O)C3(CCCC3CC1)O2 |
| Classyfire Subclass | Furanones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 763.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (6Z,9Z)-3-hydroxy-3,7,11,11,14-pentamethyl-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,9,13-tetraene-8,15-dione |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H24O4 |
| Scaffold Graph Node Bond Level | O=C1C=CCCC2=CC(=O)C3(CCC=C3C=C1)O2 |
| Inchi Key | NJYLTGCMNHNUHS-IJDSZTBYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | hydroxy jatrophone, hydroxyjatrophone |
| Esol Class | Soluble |
| Functional Groups | CC1=C(C)C(=O)CO1, CC=C(C)/C=C(/C)C(=O)/C=CC, CO |
| Compound Name | Hydroxyjatrophone |
| Exact Mass | 328.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 328.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 328.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H24O4/c1-12-8-14-9-19(5,23)11-20(14)17(22)13(2)16(24-20)10-18(3,4)7-6-15(12)21/h6-9,23H,10-11H2,1-5H3/b7-6-,12-8- |
| Smiles | C/C/1=C/C2=CC(CC23C(=O)C(=C(O3)CC(/C=C\C1=O)(C)C)C)(C)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Jatropha Gossypiifolia (Plant) Rel Props:Reference:ISBN:9780387706375