Thujic acid
PubChem CID: 72620
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| Compound Synonyms | Thujic acid, 499-89-8, dehydroperillic acid, 5,5-dimethylcyclohepta-1,3,6-triene-1-carboxylic acid, UNII-8P6RC5945T, 8P6RC5945T, NSC 36728, NSC-36728, THUJIC ACID [MI], 5,5-Dimethyl-1,3,6-cycloheptatriene-1-carboxylic acid, AI3-28400, DTXSID20198150, NSC36728, Thujasaure, Thujate, THUJIC ACID [INCI], SCHEMBL2474863, DTXCID50120641, AKOS006272352, DB-051713, NS00122522, Q27270848, 1,6-Cycloheptatriene-1-carboxylic acid, 5,5-dimethyl-, 1,3,6-Cycloheptatriene-1-carboxylic acid, 5,5-dimethyl-, (1E,3Z,6Z)-5,5-dimethylcyclohepta-1,3,6-trienecarboxylic acid, 1,3,6-Cycloheptatriene-1-carboxylic acid, 5,5-dimethyl-(8CI), 1,3,6-Cycloheptatriene-1-carboxylic acid, 5,5-dimethyl-(8CI)(9CI) |
|---|---|
| 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 | C1CCCCCC1 |
| Np Classifier Class | Monocyclic monoterpenoids |
| Deep Smiles | OC=O)C=CC=CCC=C7))C)C |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCCCCC1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 280.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,5-dimethylcyclohepta-1,3,6-triene-1-carboxylic acid |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H12O2 |
| Scaffold Graph Node Bond Level | C1=CC=CCC=C1 |
| Inchi Key | JHHXPQAUADQJBQ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | thujic acid |
| Esol Class | Soluble |
| Functional Groups | O=C(O)C1=CC=CCC=C1 |
| Compound Name | Thujic acid |
| Exact Mass | 164.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 164.084 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 164.2 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C10H12O2/c1-10(2)6-3-4-8(5-7-10)9(11)12/h3-7H,1-2H3,(H,11,12) |
| Smiles | CC1(C=CC=C(C=C1)C(=O)O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Platycladus Orientalis (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729