Neocucurbitacin A

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CAS Number

352359-53-6

UNSPSC Description

Neocucurbitacin A (compound 7) is STAT3 inhibitor a compound extracted from Aquilaria crassna pericarp. Neocucurbitacin A can be used for anticancer research[1].

Target Antigen

STAT

Type

Natural Products

Related Pathways

JAK/STAT Signaling;Stem Cell/Wnt

Applications

Cancer-Kinase/protease

Field of Research

Cancer

Assay Protocol

https://www.medchemexpress.com/neocucurbitacin-a.html

Solubility

10 mM in DMSO

Smiles

O=C(/C=C/C(C)(C)OC(C)=O)[C@@](O)(C)[C@@]1([H])[C@H](O)C[C@@]([C@]1(C)C2)(C)[C@]3([H])CC=C4C(C)(C)C(OC=C4[C@]3(C)C2=O)=O

Molecular Weight

542.66

References & Citations

[1]Nguyen T T T, et al. Phytochemistry and Cytotoxic Activity of Aquilaria crassna Pericarp on MDA-MB-468 Cell Lines[J]. ACS Omega, 2023.

Shipping Conditions

Room temperature

Clinical Information

No Development Reported

Chemical Information

Neocucurbitacin A

(9beta,23E)-25-Acetyloxy-16alpha,20-dihydroxy-9-methyl-19-nor-2-oxalanosta-1(10),5,23-triene-3,11,22-trione has been reported in Luffa operculata with data available.

CAS Number	352359-53-6
PubChem CID	10918600
IUPAC Name	[(E,6R)-6-[(1R,2R,3aS,3bS,9bR,11aR)-2-hydroxy-3a,6,6,9b,11a-pentamethyl-7,10-dioxo-1,2,3,3b,4,11-hexahydroindeno[4,5-h]isochromen-1-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate
Molecular Formula	C31H42O8
Molecular Weight	542.7
XLogP	2.8
Topological Polar Surface Area	127
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	6
Heavy Atom Count	39
Formal Charge	0
Complexity	1240

SMILES

CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4C3=COC(=O)C4(C)C)C)C)C)O)O

InChI

InChI=1S/C31H42O8/c1-17(32)39-26(2,3)13-12-22(34)31(9,37)24-20(33)14-28(6)21-11-10-18-19(16-38-25(36)27(18,4)5)30(21,8)23(35)15-29(24,28)7/h10,12-13,16,20-21,24,33,37H,11,14-15H2,1-9H3/b13-12+/t20-,21+,24+,28+,29-,30+,31+/m1/s1

InChIKey

HYFYMBIOLAVRJT-RCGDNWHNSA-N

Chemical Structure

2D Structure

CAS: 352359-53-6

CID: 10918600

Formula: C31H42O8

MW: 542.7

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	542.7
XLogP3	2.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	6
Exact Mass	542.28796829
Monoisotopic Mass	542.28796829
Topological Polar Surface Area	127 Å²
Heavy Atom Count	39
Formal Charge	0
Complexity	1240
Isotope Atom Count	0
Defined Atom Stereocenter Count	7
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
T81690-01	Neocucurbitacin A

Neocucurbitacin A

Chemical Information

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