beta-Santalal
PubChem CID: 101449606
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| Compound Synonyms | beta-Santalal, b-Santalal, (E)-beta-Santalal, b-Santal-3(15),10-dien-13-al, Q67879733 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCC1C2 |
| Np Classifier Class | Santalane sesquiterpenoids |
| Deep Smiles | O=C/C=CCCCC)CCCCC6=C))C5)))))))))/C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Description | Isolated from Santalum album (sandalwood) oil. Flavouring ingredient |
| Scaffold Graph Node Level | CC1CC2CCC1C2 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 339.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (Z)-2-methyl-5-(2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl)pent-2-enal |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.9 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Sesquiterpenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H22O |
| Scaffold Graph Node Bond Level | C=C1CC2CCC1C2 |
| Inchi Key | YFOIGZMLDYUPOI-WZUFQYTHSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | (E)-beta-Santalal, b-Santal-3(15),10-dien-13-al, b-Santalal, Β-santalal, (e)-beta-Santalal, (e)-beta-santalal, beta-santalal |
| Esol Class | Soluble |
| Functional Groups | C/C=C(/C)C=O, C=C(C)C |
| Compound Name | beta-Santalal |
| Kingdom | Organic compounds |
| Exact Mass | 218.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 218.167 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 218.33 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H22O/c1-11(10-16)5-4-8-15(3)12(2)13-6-7-14(15)9-13/h5,10,13-14H,2,4,6-9H2,1,3H3/b11-5- |
| Smiles | C/C(=C/CCC1(C2CCC(C2)C1=C)C)/C=O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Sesquiterpenoids |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Santalum Album (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279