Isoapetalic acid

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Description

Isoapetalic acid (compound 4) is a potent anti-HIV agent[1].

CAS Number

34366-34-2

UNSPSC

12352005

Target

HIV

Type

Natural Products

Related Pathways

Anti-infection

Applications

COVID-19-anti-virus

Field of Research

Infection

Assay Protocol

https://www.medchemexpress.com/isoapetalic-acid.html

Solubility

10 mM in DMSO

Smiles

OC(C[C@H](C1=C2C(C([C@@H](C)[C@H](C)O2)=O)=C(O)C3=C1OC(C)(C)C=C3)CCC)=O

Molecular Formula

C22H28O6

Molecular Weight

388.45

References & Citations

[1]Huerta-Reyes M, et al. HIV-1 inhibitory compounds from Calophyllum brasiliense leaves. Biol Pharm Bull. 2004 Sep;27 (9) :1471-5.

Shipping Conditions

Room temperature

Scientific Category

Natural Products

Clinical Information

No Development Reported

Chemical Information

CID 91895379

See also: Apetalic acid (annotation moved to); Isoapetalic acid (annotation moved to).

CAS Number	34366-34-2
PubChem CID	91895379
IUPAC Name	3-[(7R,8R)-5-hydroxy-2,2,7,8-tetramethyl-6-oxo-7,8-dihydropyrano[3,2-g]chromen-10-yl]hexanoic acid
Molecular Formula	C22H28O6
Molecular Weight	388.5
XLogP	4.7
Topological Polar Surface Area	93.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	5
Heavy Atom Count	28
Formal Charge	0
Complexity	641

SMILES

CCCC(CC(=O)O)C1=C2C(=C(C3=C1O[C@@H]([C@H](C3=O)C)C)O)C=CC(O2)(C)C

InChI

InChI=1S/C22H28O6/c1-6-7-13(10-15(23)24)16-20-14(8-9-22(4,5)28-20)19(26)17-18(25)11(2)12(3)27-21(16)17/h8-9,11-13,26H,6-7,10H2,1-5H3,(H,23,24)/t11-,12-,13?/m1/s1

InChIKey

JZWLSXINEVHWEP-ZNRZSNADSA-N

Chemical Structure

2D Structure

CAS: 34366-34-2

CID: 91895379

Formula: C22H28O6

MW: 388.5

Interactive 3D Structure

Loading 3D structure...

View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	388.5
XLogP3	4.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	5
Exact Mass	388.18858861
Monoisotopic Mass	388.18858861
Topological Polar Surface Area	93.1 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	641
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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Alternative Products

Catalog	Name
JBA36634-01	Isoapetalic acid
OR1071368-01	Acid-apeg6-acid
M2859	Medronic Acid (Methylenebiphosphonic Acid, Methylenediphosphonic Acid, Methanebisphosphonic Acid, Methanediphosphonic Acid, MDP)
L2500-01	Lipoic Acid (Thioctic Acid, (±) -α-Lipoic Acid)
041005	Cacodylic Acid (dimethylarsonic acid, dimethylarsinic acid)
MBS641082-01	Lipoic Acid (Thioctic Acid, Alpha Lipoic Acid)
001909-01	Diatrizoic acid (Amidotrizoic Acid)
290763	Tartronic Acid (Hydroxymalonic Acid)
MBS635460-01	Okadaic Acid, Free Acid
RM-A130206-01	Ambroxol Acid; Bromhexine Acid

Isoapetalic acid

Chemical Information

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