Punicalagin

• CAS: 65995-63-3
• Catalog Number: ACM65995633
• Category: Inhibitors
• Molecular Weight: 1084.72
• Molecular Formula: C48H28O30
• Description: Punicalagin is a polyphenol ingredient isolated from Pomegranate (Punica granatum L.) or the leaves of Terminalia catappa L.. Punicalagin is a reversible and non-competitive 3CLpro inhibitor and inhibits SARS-CoV-2 replication in vitro. Punicalagin is an anti-hepatitis B virus (HBV) agent and has antioxidant, anti-inflammatory, and anticancer effects. Punicalagin has the potential for the research of COVID-19.
• Synonyms: 2,3-(S)-Hexahydroxydiphenoyl-4,6-(S,S)-gallagyl-D-glucose
• IUPAC Name: (1R,35R,38R,55S)-6,7,8,11,12,23,24,27,28,29,37,43,44,45,48,49,50-heptadecahydroxy-2,14,21,33,36,39,54-heptaoxaundecacyclo[33.20.0.04,9.010,19.013,18.016,25.017,22.026,31.038,55.041,46.047,52]pentapentaconta-4,6,8,10,12,16,18,22,24,26,28,30,41,43,45,47,49,51-octadecaene-3,15,20,32,40,53-hexone
• Canonical SMILES: C1[C@@H]2[C@H]([C@H]3[C@H](C(O2)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C8C9=C7C(=O)OC2=C(C(=C(C3=C(C(=C(C=C3C(=O)O1)O)O)O)C(=C92)C(=O)O8)O)O)O)O)O)O)O
• InChI: InChI=1S/C48H28O30/c49-10-1-6-17(31(59)27(10)55)19-23-21-22-24(47(70)76-38(21)35(63)33(19)61)20(34(62)36(64)39(22)75-46(23)69)18-9(4-13(52)28(56)32(18)60)43(66)74-37-14(5-72-42(6)65)73-48(71)41-40(37)77-44(67)7-2-11(50)25(53)29(57)15(7)16-8(45(68)78-41)3-12(51)26(54)30(16)58/h1-4,14,37,40-41,48-64,71H,5H2/t14-,37-,40+,41-,48?/m1/s1
• InChI Key: ZJVUMAFASBFUBG-UYMKNUMKSA-N
• Melting Point: >155 °C (dec.)
• Density: 2.076±0.06 g/ml
• Appearance: Powder
• Storage: 4°C, protect from light*In solvent : -80°C, 6 months; -20°C, 1 month (protect from light).
• pKa: 1.92±0.60
• Plant Origin: Dry mature peel from Pomegranate
• Shipping: Can be shipped at room temperature, where not in use may vary.
• Source: PlantsPunicaceaePunica granatum L.

Custom Q&A

What is the molecular formula of Punicalagin?

The molecular formula of Punicalagin is C48H28O30.

What is the molecular weight of Punicalagin?

The molecular weight of Punicalagin is 1084.7 g/mol.

What is the IUPAC Name of Punicalagin?

The IUPAC Name of Punicalagin is (1R,35R,38R,55S)-6,7,8,11,12,23,24,27,28,29,37,43,44,45,48,49,50-heptadecahydroxy-2,14,21,33,36,39,54-heptaoxaundecacyclo[33.20.0.0 4,9 .0 10,19 .0 13,18 .0 16,25 .0 17,22 .0 26,31 .0 38,55 .0 41,46 .0 47,52]pentapentaconta-4,6,8,10,12,16,18,22,24,26,28,30,41,43,45,47,49,51-octadecaene-3,15,20,32,40,53-hexone.

What is the Canonical SMILES of Punicalagin?

The Canonical SMILES of Punicalagin is C1C2C(C3C(C(O2)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C8C9=C7C(=O)OC2=C(C(=C(C3=C(C(=C(C=C3C(=O)O1)O)O)O)C(=C92)C(=O)O8)O)O)O)O)O)O)O.

What is the computed XLogP3-AA value for Punicalagin?

The XLogP3-AA value for Punicalagin is 1.7.

How many hydrogen bond donor counts are there in Punicalagin?

There are 17 hydrogen bond donor counts in Punicalagin.

How many hydrogen bond acceptor counts are there in Punicalagin?

There are 30 hydrogen bond acceptor counts in Punicalagin.

What is the exact mass of Punicalagin?

The exact mass of Punicalagin is 1084.06653947 g/mol.

What is the topological polar surface area of Punicalagin?

The topological polar surface area of Punicalagin is 511 Ų.

How many heavy atoms are there in Punicalagin?

There are 78 heavy atoms in Punicalagin.