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Antcin B

CAT: 0013-GTR19256055-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19256055-01Size:50 mg
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Description
Antcin B is an inhibitor of SARS-CoV-2 3-chymotrypsin-like protease (3CL Pro) . It interacts with several crucial amino acid residues of 3CL Pro, including Leu141, Asn142, Glu166, and His163, through hydrogen bonding, salt bridges, and hydrophobic interactions, thereby inhibiting its activity. This inhibition blocks the cleavage of viral polyproteins and suppresses the replication of the SARS-CoV-2 virus within host cells. Antcin B shows potential for research in the context of COVID-19.
CAS Number
163597-25-9
Field of Research
Infectious Disease & Virology
Smiles
C[C@@]12C3=C ([C@]4 ([C@] (C) (CC3=O) [C@@] ([C@@H] (CCC (C (C (O) =O) C) =C) C) (CC4) [H]) [H]) C (=O) C[C@]1 ([C@H] (C) C (=O) CC2) [H]
Molecular Formula
C29H40O5
Molecular Weight
468.625
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Antcin B

antcin B has been reported in Taiwanofungus camphoratus with data available.

CAS Number163597-25-9
PubChem CID387397
IUPAC Name2-methyl-3-methylidene-6-[(4S)-4,10,13-trimethyl-3,7,11-trioxo-1,2,4,5,6,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]heptanoic acid
Molecular FormulaC29H40O5
Molecular Weight468.6
XLogP5.3
Topological Polar Surface Area88.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Heavy Atom Count34
Formal Charge0
Complexity988
SMILES
C[C@H]1C2CC(=O)C3=C(C2(CCC1=O)C)C(=O)CC4(C3CCC4C(C)CCC(=C)C(C)C(=O)O)C
InChI
InChI=1S/C29H40O5/c1-15(17(3)27(33)34)7-8-16(2)19-9-10-20-25-23(31)13-21-18(4)22(30)11-12-28(21,5)26(25)24(32)14-29(19,20)6/h16-21H,1,7-14H2,2-6H3,(H,33,34)/t16?,17?,18-,19?,20?,21?,28?,29?/m0/s1
InChIKey
DVORYMAGXQGBQK-BQPMOXFZSA-N
Chemical Structure
2D Structure
2D structure of Antcin B
CAS: 163597-25-9
CID: 387397
Formula: C29H40O5
MW: 468.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight468.6
XLogP35.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Exact Mass468.28757437
Monoisotopic Mass468.28757437
Topological Polar Surface Area88.5 Ų
Heavy Atom Count34
Formal Charge0
Complexity988
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count7
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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