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Ajugacumbin B

CAT: 0804-HY-N10813Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-N10813Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Ajugacumbin B is an antifeedant with an EC50 of 15.2 μg/cm2 against Helicoverpa armigera.
CAS Number
124961-66-6
UNSPSC
12352005
Target
Others
Type
Natural Products
Related Pathways
Others
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/ajugacumbin-b.html
Purity
99.78
Solubility
10 mM in DMSO
Smiles
C/C=C(C)/C(OC[C@@]12[C@@]3(CCC[C@@]1([H])[C@@](C)([C@H](C[C@H]2OC(C)=O)C)CCC4=CC(OC4)=O)CO3)=O
Molecular Formula
C27H38O7
Molecular Weight
474.59
References & Citations
[1]Wang Y, et al. Antifeedant, cytotoxic, and anti-inflammatory neo-clerodane diterpenoids in the peltate glandular trichomes and fresh leaves of Ajuga forrestii. Phytochemistry. 2021 Jun;186:112731.
Shipping Conditions
Blue Ice
Storage Conditions
-20°C (Powder, protect from light)
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

Ajugacumbin A

Ajugacumbin A is a spiro-epoxide, an acetate ester, a diterpene lactone, a butenolide and an enoate ester. It has a role as a plant metabolite.

CAS Number124961-66-6
PubChem CID14447801
IUPAC Name[(4R,4aR,5S,7R,8S,8aR)-5-acetyloxy-7,8-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl (E)-2-methylbut-2-enoate
Molecular FormulaC27H38O7
Molecular Weight474.6
XLogP4.1
Topological Polar Surface Area91.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count9
Heavy Atom Count34
Formal Charge0
Complexity920
SMILES
C/C=C(\C)/C(=O)OC[C@@]12[C@H](CCC[C@]13CO3)[C@@]([C@@H](C[C@@H]2OC(=O)C)C)(C)CCC4=CC(=O)OC4
InChI
InChI=1S/C27H38O7/c1-6-17(2)24(30)32-16-27-21(8-7-10-26(27)15-33-26)25(5,11-9-20-13-23(29)31-14-20)18(3)12-22(27)34-19(4)28/h6,13,18,21-22H,7-12,14-16H2,1-5H3/b17-6+/t18-,21-,22+,25+,26+,27+/m1/s1
InChIKey
TWZAPYCYRPQAOD-PIJHPVSDSA-N
Chemical Structure
2D Structure
2D structure of Ajugacumbin A
CAS: 124961-66-6
CID: 14447801
Formula: C27H38O7
MW: 474.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight474.6
XLogP34.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count9
Exact Mass474.26175355
Monoisotopic Mass474.26175355
Topological Polar Surface Area91.4 Ų
Heavy Atom Count34
Formal Charge0
Complexity920
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
T126150-01Ajugacumbin A
T78482-01Ajugacumbin B
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