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Chevalone E

CAT: 0804-HY-N8509Size: 1 EachDry Ice: NoHazardous: No
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Description
Chevalone E (Deacetylchevalone C) (Compound 3) is a meroditerpenoid. Chevalone E can be isolated from the fungus Aspergillus similanensis sp. Chevalone E has a synergic effect with Oxacillin and Ampicillin (HY-B0522) against MRSA[1][2].
CAS Number
1315451-94-5
Product Name Alternative
Deacetylchevalone C
UNSPSC
12352005
Target
Bacterial
Related Pathways
Anti-infection
Field of Research
Infection
Smiles
C[C@]12[C@@](CC[C@]3([C@@]2([H])CC4=C(OC(C)=CC4=O)O3)C)([H])[C@@]5([C@@](C(C)([C@H](CC5)O)C)([H])CC1)C
Molecular Formula
C26H38O4
Molecular Weight
414.58
References & Citations
[1]Xiao Z H, et al. Biocatalytic and chemical derivatization of the fungal meroditerpenoid chevalone E[J]. Organic Chemistry Frontiers, 2022, 9 (7) : 1837-1843.|[2]Prompanya C, et al. New isocoumarin derivatives and meroterpenoids from the marine sponge-associated fungus Aspergillus similanensis sp. nov. KUFA 0013. Mar Drugs. 2014 Oct 14;12 (10) :5160-73.
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

Chevalone E

Chevalone E is an organic heterotricyclic compound and an organooxygen compound.

CAS Number1315451-94-5
PubChem CID156580519
IUPAC Name(1R,2S,11S,14R,15R,18S,20R)-18-hydroxy-1,7,11,15,19,19-hexamethyl-8,10-dioxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),6-dien-5-one
Molecular FormulaC26H38O4
Molecular Weight414.6
XLogP5.5
Topological Polar Surface Area55.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count0
Heavy Atom Count30
Formal Charge0
Complexity853
SMILES
CC1=CC(=O)C2=C(O1)O[C@]3(CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@H]3C2)C)(C)C)O)C)C
InChI
InChI=1S/C26H38O4/c1-15-13-17(27)16-14-20-25(5)10-7-18-23(2,3)21(28)9-11-24(18,4)19(25)8-12-26(20,6)30-22(16)29-15/h13,18-21,28H,7-12,14H2,1-6H3/t18-,19+,20-,21-,24-,25+,26-/m0/s1
InChIKey
PSHUZQHBLAPAMD-KFCOXGNHSA-N
Chemical Structure
2D Structure
2D structure of Chevalone E
CAS: 1315451-94-5
CID: 156580519
Formula: C26H38O4
MW: 414.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight414.6
XLogP35.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count0
Exact Mass414.27700969
Monoisotopic Mass414.27700969
Topological Polar Surface Area55.8 Ų
Heavy Atom Count30
Formal Charge0
Complexity853
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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