Basic information
- CAS
4677-48-9- Standard SMILES
C=C1C(=O)O[C@@H]2C[C@@]3(C)CCCC(=C)[C@@H]3C[C@H]12- InChIKey
CVUANYCQTOGILD-QVHKTLOISA-N- Molecular formula
- C15H20O2
- Average molar mass
- 232.32 g/mol
- Monoisotopic mass
- 232.14632988
Overview
Isoalantolactone is a sesquiterpene lactone of the eudesmanolide group. It has been isolated from Inula helenium. It has a role as an antifungal agent, an apoptosis inducer and a plant metabolite. It is a sesquiterpene lactone and a eudesmane sesquiterpenoid.
Names & identifiers
- Preferred name
- (+)-Isoalantolactone
- IUPAC
- (3aR,4aS,8aR,9aR)-8a-methyl-3,5-dimethylidene-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
Names & synonyms
Isoalantolactone470-17-7iso-alantolacton(+)-IsoalantolactoneBYH07P620UCHEBI:5981NSC-241036Naphtho(2,3-b)furan-2(3H)-one, decahydro-8a-methyl-3,5-bis(methylene)-, (3aR,4aS,8aR,9aR)-(3aR,4aS,8aR,9aR)-8a-methyl-3,5-dimethylidene-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one(3aR,4aS,8aR,9aR)-8a-methyl-3,5-dimethylidene-3a,4,4a,6,7,8,9,9a-octahydrobenzo(f)(1)benzofuran-2-oneRefChem:791523(3aR,4aS,8aR,9aR)-8a-methyl-3,5-bis(methylidene)decahydronaphtho(2,3-b)furan-2(3H)-one;eudesma-4(14),11(13)-dieno-12,8beta-olactone
Show more names
MFCD08689940(3aR,4aS,8aR,9aR)-8a-methyl-3,5-dimethylenedecahydronaphtho[2,3-b]furan-2(3H)-one(3aR,4aS,8aR,9aR)-Decahydro-8a-methyl-3,5-bis(methylene)naphtho[2,3-b]furan-2(3H)-oneAI3-31148ISOALLANTOLACTONE(+/-)-IsoalantolactoneQTF89ZHT7VEpitope ID:119705
Database identifiers
- CAS
4677-48-9、470-17-7- PubChem CID
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 409
Experimental & physicochemical properties
LogP3.42
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]
P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Sens. 1 (100%)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…