beta-Santalic acid
PubChem CID: 131752692
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| Compound Synonyms | beta-Santalic acid, b-Santalic acid, CHEBI:196140, b-Santala-3(15),10-dien-12-oic acid, (Z)-2-methyl-5-(2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl)pent-2-enoic 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 | CC1CC2CCC1C2 |
| Np Classifier Class | Santalane sesquiterpenoids |
| Deep Smiles | OC=O)/C=CCCCC)CCCCC6=C))C5)))))))))/C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Prenol lipids |
| Description | Flavouring ingredient. Constituent of Santalum album (sandalwood) oil |
| Scaffold Graph Node Level | CC1CC2CCC1C2 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 380.0 |
| 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-enoic acid |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.0 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Sesquiterpenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H22O2 |
| Scaffold Graph Node Bond Level | C=C1CC2CCC1C2 |
| Inchi Key | PMCPDNGTLRPFQQ-YHYXMXQVSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | b-Santala-3(15),10-dien-12-oic acid, b-Santalic acid, b-Santalate, beta-Santalate, Β-santalate, Β-santalic acid, b-Santala-3(15),10-dien-12-Oic acid, (2Z)-2-Methyl-5-{2-methyl-3-methylidenebicyclo[2.2.1]heptan-2-yl}pent-2-enoate, beta santalic acid, beta-santalic acid |
| Esol Class | Soluble |
| Functional Groups | C/C=C(/C)C(=O)O, C=C(C)C |
| Compound Name | beta-Santalic acid |
| Kingdom | Organic compounds |
| 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 | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H22O2/c1-10(14(16)17)5-4-8-15(3)11(2)12-6-7-13(15)9-12/h5,12-13H,2,4,6-9H2,1,3H3,(H,16,17)/b10-5- |
| Smiles | C/C(=C/CCC1(C2CCC(C2)C1=C)C)/C(=O)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:ISBN:9788171360536; ISBN:9788185042114