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Trichodermamide B

CAT: 0013-GTR19236293-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19236293-02Size:50 mg
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Description
Trichodermamide B is a potent small molecule JAK/STAT3 pathway inhibitor with an IC50 of 0.12 μM against HCT116 colon cancer cells. It demonstrates significant antiproliferative and pro-apoptotic activity in vitro, supporting its investigation as a potential chemotherapeutic agent in oncology research.
CAS Number
508218-12-0
Field of Research
Cell Biology, Signal Transduction, Stem Cell & Developmental Biology
Smiles
O (C) C1=C2C (C=C (NC (=O) C=3C[C@@]4 (O) [C@@] (ON3) ([C@H] (O) C=C[C@H]4Cl) [H]) C (=O) O2) =CC=C1OC
Molecular Formula
C20H19ClN2O8
Molecular Weight
450.83
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Trichodermamide B

Trichodermamide B is a member of coumarins.

CAS Number508218-12-0
PubChem CID639644
IUPAC Name(4aR,5R,8R,8aS)-5-chloro-N-(7,8-dimethoxy-2-oxochromen-3-yl)-4a,8-dihydroxy-4,5,8,8a-tetrahydro-1,2-benzoxazine-3-carboxamide
Molecular FormulaC20H19ClN2O8
Molecular Weight450.8
XLogP0.7
Topological Polar Surface Area136
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count4
Heavy Atom Count31
Formal Charge0
Complexity845
SMILES
COC1=C(C2=C(C=C1)C=C(C(=O)O2)NC(=O)C3=NO[C@H]4[C@@H](C=C[C@H]([C@]4(C3)O)Cl)O)OC
InChI
InChI=1S/C20H19ClN2O8/c1-28-13-5-3-9-7-10(19(26)30-15(9)16(13)29-2)22-18(25)11-8-20(27)14(21)6-4-12(24)17(20)31-23-11/h3-7,12,14,17,24,27H,8H2,1-2H3,(H,22,25)/t12-,14-,17+,20+/m1/s1
InChIKey
ROOWAKADKHUVSQ-OVCSSCHWSA-N
Chemical Structure
2D Structure
2D structure of Trichodermamide B
CAS: 508218-12-0
CID: 639644
Formula: C20H19ClN2O8
MW: 450.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight450.8
XLogP30.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count4
Exact Mass450.0829933
Monoisotopic Mass450.0829933
Topological Polar Surface Area136 Ų
Heavy Atom Count31
Formal Charge0
Complexity845
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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