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4-Aaqb

CAT: 0013-GTR19208086-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19208086-01Size:25 mg
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Description
4-Aaqb (OB-318) is a natural autophagy inhibitor with demonstrated anti-inflammatory, antiproliferative, and immunomodulatory properties, achieved through suppression of MAPK and NFκB pathways. It has shown hypoglycemic and vasorelaxative effects in research, supporting its use in studies of metabolic disorders, cancer, and cardiovascular disease in both cellular and animal models.
CAS Number
1187652-02-3
Smiles
O (C (C) =O) [C@@H]1[C@H] (C/C=C (/CC/C=C (/C[C@H]2C[C@H] (C) C (=O) O2) \C) \C) [C@@H] (C) C (=O) C (OC) =C1OC
Molecular Formula
C26H38O7
Molecular Weight
462.58
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(3S,5R)-5-((2E,6E)-8-((1R,2R,6R)-2-(Acetyloxy)-3,4-dimethoxy-6-methyl-5-oxo-3-cyclohexen-1-yl)-2,6-dimethyl-2,6-octadien-1-yl)dihydro-3-methyl-2(3H)-furanone

an antineoplastic agent isolated from Antrodia connamomea; structure in first source

CAS Number1187652-02-3
PubChem CID112500518
IUPAC Name[(1R,5R,6R)-6-[(2E,6E)-3,7-dimethyl-8-[(2R,4S)-4-methyl-5-oxooxolan-2-yl]octa-2,6-dienyl]-2,3-dimethoxy-5-methyl-4-oxocyclohex-2-en-1-yl] acetate
Molecular FormulaC26H38O7
Molecular Weight462.6
XLogP5
Topological Polar Surface Area88.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count11
Heavy Atom Count33
Formal Charge0
Complexity836
SMILES
C[C@H]1C[C@@H](OC1=O)C/C(=C/CC/C(=C/C[C@@H]2[C@H](C(=O)C(=C([C@@H]2OC(=O)C)OC)OC)C)/C)/C
InChI
InChI=1S/C26H38O7/c1-15(9-8-10-16(2)13-20-14-17(3)26(29)33-20)11-12-21-18(4)22(28)24(30-6)25(31-7)23(21)32-19(5)27/h10-11,17-18,20-21,23H,8-9,12-14H2,1-7H3/b15-11+,16-10+/t17-,18+,20-,21+,23+/m0/s1
InChIKey
XXAVUEUAHANHQA-ZXOJLNOSSA-N
Chemical Structure
2D Structure
2D structure of (3S,5R)-5-((2E,6E)-8-((1R,2R,6R)-2-(Acetyloxy)-3,4-dimethoxy-6-methyl-5-oxo-3-cyclohexen-1-yl)-2,6-dimethyl-2,6-octadien-1-yl)dihydro-3-methyl-2(3H)-furanone
CAS: 1187652-02-3
CID: 112500518
Formula: C26H38O7
MW: 462.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight462.6
XLogP35
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count11
Exact Mass462.26175355
Monoisotopic Mass462.26175355
Topological Polar Surface Area88.1 Ų
Heavy Atom Count33
Formal Charge0
Complexity836
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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