Basic information
- CAS
22489-66-3- Standard SMILES
C=C1CC(O)C2C(=C)C(=O)OC2C2C(C)C(=O)CC12- InChIKey
YGMIBVIKXJJQQJ-UHFFFAOYSA-N- Molecular formula
- C15H18O4
- Average molar mass
- 262.3 g/mol
- Monoisotopic mass
- 262.12050905
Overview
Grossheimin has been reported in Youngia japonica and Cynara cardunculus with data available.
Names & identifiers
- Preferred name
- Azuleno[4,5-b]furan-2,8(3H,4H)-dione, octahydro-4-hydroxy-9-methyl-3,6-bis(methylene)-, [3aR-(3aalpha,4alpha,6aalpha,9alpha,9aalpha,9bbeta)]-
- IUPAC
- 4-hydroxy-9-methyl-3,6-dimethylidene-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione
- English name
- Azuleno[4,5-b]furan-2,8(3H,4H)-dione,octahydro-4-hydroxy-9-methyl-3,6-bis(methylene)-, (3aR,4S,6aR,9S,9aR,9bR)-
- Molecular formula
- C15H18O4
- Molecular weight
- 262.3
Names & synonyms
NSC295425GrosheimineSCHEMBL1711493CHEMBL1968792YGMIBVIKXJJQQJ-UHFFFAOYSA-NAzuleno[4,5-b]furan-2,8(3H,4H)-dione, octahydro-4-hydroxy-9-methyl-3,6-bis(methylene)-, [3aR-(3aalpha,4alpha,6aalpha,9alpha,9aalpha,9bbeta)]-NCI60_0024634-Hydroxy-9-methyl-3,6-dimethyleneoctahydroazuleno[4,5-b]furan-2,8(3H,4H)-dione #Azuleno[4,5-b]furan-2,8(3H,4H)-dione, octahydro-4-hydroxy-9-methyl-3,6-bis(methylene)-4-.beta.-H-Guaia-10(14),11(13)-dien-12-oic acid, 6-.alpha.,8-.alpha.-dihydroxy-3-oxo-,12,6-lactone4-hydroxy-9-methyl-3,6-dimethylene-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione4-hydroxy-9-methyl-3,6-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno [4,5-b]furan-2,8-dione
Show more names
GrossheminAzuleno[4,5-b]furan-2,8(3H,4H)-dione,octahydro-4-hydroxy-9-methyl-3,6-bis(methylene)-, (3aR,4S,6aR,9S,9aR,9bR)-
Azuleno[4,5-b]furan-2,8(3H,4H)-dione, octahydro-4-hydroxy-9-methyl-3,6-bis(methylene)-, [3aR-(3a.alpha.,4.alpha.,6a.alpha.,9.alpha.,9a.alpha.,9b.beta.)]-
Properties
Computed structural properties
- XLogP
- 0.8
- 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
- 492
Physicochemical properties
- LogP
- 0.27 · 0.270 (est)
- FDA UNII
- 3 SLU81RH · ML3SLU81RH
Chemistry & industry
Applications
UsesGrosshemin (Grosshemine) is a natural compound found in the Siberian population of Centaurea scabiosa[1].
Upstream & downstream products
Upstream raw materials
Suppliers5 total
成都乐美天医药科技有限公司17308096051 17308096051 · [email protected]
成都草源康生物科技有限公司13438898246 13438898246 · [email protected]
杭州洁汉化工有限公司+86-571-86217390; +8618058761490 · [email protected]
四川恒诚致远生物科技有限公司18113192475 18113192475 · [email protected]
广东翁江化学试剂有限公司0751-2815983 13927872582 · [email protected]
Additional notes
DefinitionChEBI: Grosshemin is a sesquiterpene lactone.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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