Hydroxydavanone
PubChem CID: 5477854
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| Compound Synonyms | HYDROXYDAVANONE, 942627-72-7, 73395-08-1, cis-Hydroxydavanone, NSC362428, WQUKMIHCFQFPQG-VQHVLOKHSA-N, (E)-2-(5-ethenyl-5-methyloxolan-2-yl)-6-hydroxy-6-methylhept-4-en-3-one, NSC-362428, XL170621, 8(17)13-Labdadien-15-ol - Pinus halepensis (Aleppo pine), (S,E)-6-Hydroxy-6-methyl-2-((2S,5R)-5-methyl-5-vinyltetrahydrofuran-2-yl)hept-4-en-3-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCC1 |
| Np Classifier Class | Farnesane sesquiterpenoids |
| Deep Smiles | C=CCC)CCCO5)CC=O)/C=C/CO)C)C)))))C |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Tetrahydrofurans |
| Scaffold Graph Node Level | C1CCOC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 357.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-2-(5-ethenyl-5-methyloxolan-2-yl)-6-hydroxy-6-methylhept-4-en-3-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H24O3 |
| Scaffold Graph Node Bond Level | C1CCOC1 |
| Inchi Key | WQUKMIHCFQFPQG-VQHVLOKHSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | cis-hydroxydavanone |
| Esol Class | Soluble |
| Functional Groups | C/C=C/C(C)=O, C=CC, CO, COC |
| Compound Name | Hydroxydavanone |
| Exact Mass | 252.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 252.173 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 252.35 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H24O3/c1-6-15(5)10-8-13(18-15)11(2)12(16)7-9-14(3,4)17/h6-7,9,11,13,17H,1,8,10H2,2-5H3/b9-7+ |
| Smiles | CC(C1CCC(O1)(C)C=C)C(=O)/C=C/C(C)(C)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Pallens (Plant) Rel Props:Reference:ISBN:9788185042145