13-Hydroxygermacrone
PubChem CID: 10399140
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| Compound Synonyms | 13-Hydroxygermacrone, (3E,7E,10E)-10-(1-Hydroxypropan-2-ylidene)-3,7-dimethylcyclodeca-3,7-dien-1-one, 103994-29-2, HY-N10809, AKOS040736417, FS-7872, CS-0636409 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCCCCCCC1C |
| Np Classifier Class | Germacrane sesquiterpenoids |
| Deep Smiles | OC/C=CC/C=CC)/CC/C=C/CC%10=O)))C)))))))))/C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCCCCCCCC1O |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 384.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (3E,7E,10E)-10-(1-hydroxypropan-2-ylidene)-3,7-dimethylcyclodeca-3,7-dien-1-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H22O2 |
| Scaffold Graph Node Bond Level | C=C1CC=CCCC=CCC1=O |
| Inchi Key | OYONKNQJEXRUQZ-UPXYLJBOSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 13-hydroxy-germacrone, 13-hydroxygermacrone |
| Esol Class | Soluble |
| Functional Groups | C/C=C(/C)C, CC(=O)/C(C)=C(/C)C, CO |
| Compound Name | 13-Hydroxygermacrone |
| Exact Mass | 234.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 234.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 234.33 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 3.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H22O2/c1-11-5-4-6-12(2)9-15(17)14(8-7-11)13(3)10-16/h6-7,16H,4-5,8-10H2,1-3H3/b11-7+,12-6+,14-13+ |
| Smiles | C/C/1=C\C/C(=C(/C)\CO)/C(=O)C/C(=C/CC1)/C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 3.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Curcuma Aromatica (Plant) Rel Props:Reference:ISBN:9788185042145 - 2. Outgoing r'ship
FOUND_INto/from Curcuma Zedoaria (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/16901812