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Isogambogic acid

CAT: 0804-HY-122783Size: 1 EachDry Ice: NoHazardous: No
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Description
Isogambogic acid is an antibiotic and anti-cancer agent which efficiently elicit cell death in LLC and SK-LU-1 within a low micromolar range with IC50s of 2.26 μM and 2.02 μM. Isogambogic acid can be used for cancer research[1].
CAS Number
149655-52-7
UNSPSC
12352005
Target
Antibiotic
Type
Natural Products
Related Pathways
Anti-infection
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/isogambogic-acid.html
Solubility
10 mM in DMSO
Smiles
OC(/C(C)=C/C[C@@]12[C@]34C(C(C5=C(C(C/C=C(C)/C)=C6C(C=C[C@](CC/C=C(C)/C)(C)O6)=C5O)O3)=O)=C[C@@](C[C@@]4([H])C(C)(C)O2)([H])C1=O)=O
Molecular Formula
C38H44O8
Molecular Weight
628.75
References & Citations
[1]Nguyen Thi Kim, et al. Cytotoxic xanthonoids from the stem bark of Garcinia hanburyi collected in Vietnam[J]. Vietnam Journal of Science and Technology, 2020, 58 (2) : 133-142.
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

Isogambogic acid

(-)-gambogic acid is a natural product found in Garcinia hanburyi. It has a role as a metabolite.

CAS Number149655-52-7
PubChem CID70697925
IUPAC Name(E)-4-[(1S,2S,8R,17S,19R)-12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enoic acid
Molecular FormulaC38H44O8
Molecular Weight628.7
XLogP7.3
Topological Polar Surface Area119
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count8
Heavy Atom Count46
Formal Charge0
Complexity1490
SMILES
CC(=CCC[C@@]1(C=CC2=C(C3=C(C(=C2O1)CC=C(C)C)O[C@@]45[C@H]6C[C@@H](C=C4C3=O)C(=O)[C@@]5(OC6(C)C)C/C=C(\C)/C(=O)O)O)C)C
InChI
InChI=1S/C38H44O8/c1-20(2)10-9-15-36(8)16-14-24-29(39)28-30(40)26-18-23-19-27-35(6,7)46-37(33(23)41,17-13-22(5)34(42)43)38(26,27)45-32(28)25(31(24)44-36)12-11-21(3)4/h10-11,13-14,16,18,23,27,39H,9,12,15,17,19H2,1-8H3,(H,42,43)/b22-13+/t23-,27+,36-,37+,38-/m1/s1
InChIKey
GEZHEQNLKAOMCA-GXSDCXQCSA-N
Chemical Structure
2D Structure
2D structure of Isogambogic acid
CAS: 149655-52-7
CID: 70697925
Formula: C38H44O8
MW: 628.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight628.7
XLogP37.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count8
Exact Mass628.30361836
Monoisotopic Mass628.30361836
Topological Polar Surface Area119 Ų
Heavy Atom Count46
Formal Charge0
Complexity1490
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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