Basic information
- CAS
5945-41-5- Standard SMILES
C=C1C(=O)OC2CC(C)C3C=CC(=O)C3(C)C(O)C12- InChIKey
ZVLOPMNVFLSSAA-UHFFFAOYSA-N- Molecular formula
- C15H18O4
- Average molar mass
- 262.3 g/mol
- Monoisotopic mass
- 262.12050905
Overview
mexicanin-1 has been reported in Helenium autumnale, Helenium elegans, and other organisms with data available.
Names & identifiers
- Preferred name
- Helenalin extract
- IUPAC
- 9-hydroxy-5,8a-dimethyl-1-methylidene-3a,4,5,5a,9,9a-hexahydroazuleno[6,7-b]furan-2,8-dione
- English name
- 3,3a,4,4a,7a,8,9,9a-Octahydro-4-hydroxy-4a,8-dimethyl-3-methyleneazuleno[6,5-b]furan-2,5-dione
- Molecular weight
- 0
Names & synonyms
RefChem:10863799-hydroxy-5,8a-dimethyl-1-methylidene-3a,4,5,5a,9,9a-hexahydroazuleno(6,7-b)furan-2,8-dioneSample A of helenalinMLS002701927Mexiconin I73680-94-1HELENALIN, SAMPLE AHELENALIN, SAMPLE BHELENALIN, SAMPLE CSCHEMBL161594CHEMBL1728820NSC136050
Show more names
3,3a,4,4a,7a,8,9,9a-Octahydro-4-hydroxy-4a,8-dimethyl-3-methyleneazuleno[6,5-b]furan-2,5-dione
NSC210789NSC210790NSC210791NSC-136050NSC-210789NSC-210790NSC-210791Azuleno(6,5-b)furan-2,5-dione, 3,3a,4,4a,7a,8,9,9a-octahydro-4a,8-dimethyl-4-hydroxy-3-methylene-
Database identifiers
- CAS
5945-41-5、73680-94-1- PubChem CID
- 52167
- ChEMBL
CHEMBL1728820- Nikkaji
- J84.807G
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 63.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 506
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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