1,2-Dehydro-3,4-dihydro-3-hydroxydavanone
PubChem CID: 91747323
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| Compound Synonyms | RIQYOQIIAGNDMC-FWIFWCIWSA-N, 1,2-Dehydro-3,4-dihydro-3-hydroxydavanone |
|---|---|
| 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 | Acyclic monoterpenoids |
| Deep Smiles | C=C[C@@]C)CC[C@H]O5)CC=O)CCC=C)C))O))))C |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCOC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 348.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 2-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]-5-hydroxy-6-methylhept-6-en-3-one |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 2.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H24O3 |
| Scaffold Graph Node Bond Level | C1CCOC1 |
| Inchi Key | RIQYOQIIAGNDMC-FWIFWCIWSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | 1,2-dehydro-3,4-dihydro-3-hydroxydavanone |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, C=CC, CC(C)=O, CO, COC |
| Compound Name | 1,2-Dehydro-3,4-dihydro-3-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 | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H24O3/c1-6-15(5)8-7-14(18-15)11(4)13(17)9-12(16)10(2)3/h6,11-12,14,16H,1-2,7-9H2,3-5H3/t11?,12?,14-,15-/m0/s1 |
| Smiles | CC([C@@H]1CC[C@](O1)(C)C=C)C(=O)CC(C(=C)C)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Laciniata (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199709/10)12:5<315::aid-ffj662>3.0.co;2-q