Basic information
- CAS
83058-94-0- Standard SMILES
C=C1C(=O)C[C@@H]2[C@@H]3CC[C@@H](C(=O)O)[C@@]12C(C)(C)C3- InChIKey
NFDGWNUTVNONNC-RSQPEXBXSA-N- Molecular formula
- C15H20O3
- Average molar mass
- 248.32 g/mol
- Monoisotopic mass
- 248.1412445
Overview
9,9-Dimethyl-3-methylidene-2-oxooctahydro-3a,7-ethanoindene-4-carboxylic acid has been reported in Aspergillus terreus with data available.
Names & identifiers
- Preferred name
- (3As,4r,7r,7ar)-9,9-dimethyl-3-methylidene-2-oxooctahydro-3a,7-ethanoindene-4-carboxylic acid
- IUPAC
- (1S,5R,6R,9R)-10,10-dimethyl-2-methylidene-3-oxotricyclo[4.3.2.01,5]undecane-9-carboxylic acid
- English name
- Terrecyclic acid A
- Molecular formula
- C15H20O3
- Molecular weight
- 248.32
Names & synonyms
(3as,4r,7r,7ar)-9,9-dimethyl-3-methylidene-2-oxooctahydro-3a,7-ethanoindene-4-carboxylic acidDTXSID5010031019,9-Dimethyl-3-methylidene-2-oxooctahydro-3a,7-ethanoindene-4-carboxylic acidTerrecyclic acidTerrecyclic acid ATERRECYCLIC ACID,>95% BY HPLC1,3,4-oxadiazol-2-ol, 5-(2-benzoxazolyl)-(3aS,7aα)-Octahydro-8,8-dimethyl-3-methylene-2-oxo-3aβ,7β-ethano-3aH-indene-4α-carboxylic acid3a,7-Ethano-3aH-indene-4-carboxylic acid, octahydro-8,8-dimethyl-3-methylene-2-oxo-, (3aS,4R,7R,7aR)-
Database identifiers
- CAS
83058-94-0- PubChem CID
- 128477
- DTXSID
DTXSID501003101
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 54.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 462
Physicochemical properties
- Melting point
- 122 · 122-124 °C
- Boiling point
- 413.37 · 413.370±24.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.188 · 1.188±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- storage temp.
- -20 °C · Store at -20°C
- solubility
- Soluble in DMSO
- form
- A solid
- pka
- 4.327 · 4.327±0.40(predicted)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 3373 G7D58 · N3373G7D58
Chemistry & industry
Applications
UsesTerrecyclic acid is a sesquiterpene metabolite produced by Aspergillus terreus, first reported by researchers at the Universities of Osaka and Tokyo in 1982. Terrecyclic acid possesses broad spectrum antimicrobial and antitumor activity. Terrecyclic acid induces the heat shock protein response and affects oxidative and inflammatory cellular stress response pathways. No studies of the mode of action of terrecyclic acid have been published.
UsesTerrecyclic Acid is an antimicrobial which induces heat shock protein response.
Suppliers14 total
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Related reactions
0 records
No reaction records under the current filter.
Compound notes
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