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Angulatin G

CAT: 0804-HY-N10697Size: 1 EachDry Ice: NoHazardous: No
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Description
Angulatin G (Celangulatin E) is an insecticidal sesquiterpene polyol ester with a β-dihydroagarofuran sesquiterpene skeleton, which can be isolated from the root bark of Celastrus angulatus. Angulatin G shows LD50 against Mythimna separata of 1656.4 μg/mL[1].
CAS Number
1000784-46-2
Product Name Alternative
Celangulatin E
UNSPSC
12352005
Target
Parasite
Type
Natural Products
Related Pathways
Anti-infection
Applications
COVID-19-immunoregulation
Field of Research
Infection
Assay Protocol
https://www.medchemexpress.com/angulatin-g.html
Solubility
10 mM in DMSO
Smiles
CC(OC[C@@]12[C@@]3([C@@](O)(C[C@@H]([C@@H]2OC(C)=O)OC(C)=O)C)[C@@H]([C@](C([C@@H]1OC(C4=COC=C4)=O)OC(C(C)C)=O)([H])C(C)(O3)C)OC(C)=O)=O
Molecular Formula
C32H42O15
Molecular Weight
666.67
References & Citations
[1]Zhiqing J, et al. Four novel insecticidal sesquiterpene esters from Celastrus angulatus. Nat Prod Res. 2007 Apr;21 (4) :334-42.
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

Angulatin G
CAS Number1000784-46-2
PubChem CID166642503
IUPAC Name[(1S,2S,4S,5R,6S,7R,9R,12R)-4,5,12-triacetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-8-(2-methylpropanoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-3-carboxylate
Molecular FormulaC32H42O15
Molecular Weight666.7
XLogP1.6
Topological Polar Surface Area200
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count15
Rotatable Bond Count15
Heavy Atom Count47
Formal Charge0
Complexity1290
SMILES
CC(C)C(=O)OC1[C@@H]2[C@H]([C@@]3([C@@](C[C@@H]([C@@H]([C@]3([C@H]1OC(=O)C4=COC=C4)COC(=O)C)OC(=O)C)OC(=O)C)(C)O)OC2(C)C)OC(=O)C
InChI
InChI=1S/C32H42O15/c1-15(2)27(37)45-23-22-25(44-19(6)36)32(47-29(22,7)8)30(9,39)12-21(42-17(4)34)24(43-18(5)35)31(32,14-41-16(3)33)26(23)46-28(38)20-10-11-40-13-20/h10-11,13,15,21-26,39H,12,14H2,1-9H3/t21-,22+,23?,24-,25+,26-,30-,31-,32-/m0/s1
InChIKey
BSGVOIAUGJYRQO-JHUQJIJHSA-N
Chemical Structure
2D Structure
2D structure of Angulatin G
CAS: 1000784-46-2
CID: 166642503
Formula: C32H42O15
MW: 666.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight666.7
XLogP31.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count15
Rotatable Bond Count15
Exact Mass666.25237063
Monoisotopic Mass666.25237063
Topological Polar Surface Area200 Ų
Heavy Atom Count47
Formal Charge0
Complexity1290
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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