Norecasantalic acid
PubChem CID: 100966488
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| Compound Synonyms | Norecasantalic acid, Nortricycloekasantalic acid, Eka-Nortricyclosantalic acid, CHEBI:185885, 10,11,12,13-Tetranor-a-santalan-9-oic acid, 2-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)acetic acid |
|---|---|
| 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 | C1C2CC3C1C3C2 |
| Np Classifier Class | Santalane sesquiterpenoids |
| Deep Smiles | OC=O)CCC)CCCC5C)C3C6 |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Prenol lipids |
| Description | Flavouring ingredient. Constituent from oil of the famine food Santalum album (sandalwood). Norecasantalic acid is found in cereals and cereal products. |
| Scaffold Graph Node Level | C1C2CC3C1C3C2 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 284.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)acetic acid |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.2 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Monoterpenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H16O2 |
| Scaffold Graph Node Bond Level | C1C2CC3C1C3C2 |
| Inchi Key | LDSSHHGVKDZTIX-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Synonyms | 10,11,12,13-Tetranor-a-santalan-9-oic acid, eka-Nortricyclosantalic acid, Norecasantalic acid, Nortricycloekasantalic acid, Norecasantalate, 10,11,12,13-Tetranor-a-santalan-9-Oic acid, Eka-nortricyclosantalic acid, 2-{2,3-dimethyltricyclo[2.2.1.0²,⁶]heptan-3-yl}acetate, nortricycloekasantalic acid |
| Esol Class | Soluble |
| Functional Groups | CC(=O)O |
| Compound Name | Norecasantalic acid |
| Kingdom | Organic compounds |
| Exact Mass | 180.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 180.115 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 180.24 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C11H16O2/c1-10(5-9(12)13)6-3-7-8(4-6)11(7,10)2/h6-8H,3-5H2,1-2H3,(H,12,13) |
| Smiles | CC1(C2CC3C1(C3C2)C)CC(=O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Bicyclic monoterpenoids |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Santalum Album (Plant) Rel Props:Reference:ISBN:9788185042114