alpha-Teresantalic acid
PubChem CID: 5321816
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | alpha-Teresantalic acid, 2,3-Dimethyltricyclo[2.2.1.02,6]heptane-3-carboxylic acid, Teresantalic acid, a-Teresantalic acid, .alpha.-Teresantalic acid, CHEBI:195770, QHDPITNBVDSMQH-UHFFFAOYSA-N, DTXSID201146497, 562-66-3, Q67879685, 2,3-dimethyltricyclo[2.2.1.0^{2,6}]heptane-3-carboxylic acid, Tricyclo[2.2.1.02,6]heptane-3-carboxylic acid, 2,3-dimethyl-, stereoisomer of 2,3-Dimethyltricyclo[2.2.1.02,6]heptane-3-carboxylic 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)CC)CCCC5C)C3C6 |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Prenol lipids |
| Description | Flavouring ingredient. Isolated from Santalum album (sandalwood) |
| Scaffold Graph Node Level | C1C2CC3C1C3C2 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 272.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,3-dimethyltricyclo[2.2.1.02,6]heptane-3-carboxylic acid |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.9 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Monoterpenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H14O2 |
| Scaffold Graph Node Bond Level | C1C2CC3C1C3C2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QHDPITNBVDSMQH-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.9 |
| Logs | -2.993 |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Logd | 2.143 |
| Synonyms | a-Teresantalic acid, alpha-Teresantalic acid, a-Teresantalate, alpha-Teresantalate, Α-teresantalate, Α-teresantalic acid, 2,3-Dimethyltricyclo[2.2.1.0²,⁶]heptane-3-carboxylate, teresantalic acid |
| Esol Class | Soluble |
| Functional Groups | CC(=O)O |
| Compound Name | alpha-Teresantalic acid |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 166.099 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 166.099 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 166.22 |
| 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 |
| Esol | -2.0330640000000004 |
| Inchi | InChI=1S/C10H14O2/c1-9(8(11)12)5-3-6-7(4-5)10(6,9)2/h5-7H,3-4H2,1-2H3,(H,11,12) |
| Smiles | CC1(C2CC3C1(C3C2)C)C(=O)O |
| Nring | 4.0 |
| 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 Phyllanthus Emblica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Pterocarpus Indicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Santalum Album (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Terminalia Chebula (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all