Chebulinic Acid

• CAS: 18942-26-2
• Catalog Number: ACM18942262
• Category: Inhibitors
• Molecular Weight: 956.7
• Molecular Formula: C41H32O27
• Description: Chebulinic acid is a potent natural inhibitor of M. tuberculosis DNA gyrase, also can inhibit SMAD-3 phosphorylation, inhibit H+ K+-ATPase activity.
• Synonyms: CHEBULINIC ACID;NSC69862;CHEBULINIC ACID(SH);Eutannin
• Canonical SMILES: C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C(C(C(=O)O3)CC(=O)O)C(C(=O)O6)O)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O
• InChI: InChI=1S/C41H32O27/c42-15-1-10(2-16(43)26(15)51)35(56)62-9-22-31-33(66-36(57)11-3-17(44)27(52)18(45)4-11)34(41(63-22)68-37(58)12-5-19(46)28(53)20(47)6-12)67-38(59)13-7-21(48)29(54)32-25(13)24(30(55)40(61)65-32)14(8-23(49)50)39(60)64-31/h1-7,14,22,24,30-31,33-34,41-48,51-55H,8-9H2,(H,49,50)/t14-,22+,24-,30-,31+,33-,34+,41-/m0/s1
• InChI Key: YGVHOSGNOYKRIH-FJPMMHPYSA-N
• Density: 2.04
• Appearance: Beige powder
• Storage: 4°C, protect from light*In solvent : -80°C, 6 months; -20°C, 1 month (protect from light).
• Shipping: Can be shipped at room temperature, where not in use may vary.
• Source: PlantsCombretaceaeTerminalia chebula Retz.

Custom Q&A

What is the molecular formula of Chebulinic acid?

The molecular formula of Chebulinic acid is C41H32O27.

What is the molecular weight of Chebulinic acid?

The molecular weight of Chebulinic acid is 956.7 g/mol.

What is the IUPAC Name of Chebulinic acid?

The IUPAC Name of Chebulinic acid is 2-[(4R,5S,7R,8R,11S,12S,13S,21S)-13,17,18-trihydroxy-2,10,14-trioxo-5,21-bis[(3,4,5-trihydroxybenzoyl)oxy]-7-[(3,4,5-trihydroxybenzoyl)oxymethyl]-3,6,9,15-tetraoxatetracyclo[10.7.1.1 4,8 .0 16,20 ]henicosa-1(19),16(20),17-trien-11-yl]acetic acid.

What is the InChI of Chebulinic acid?

The InChI of Chebulinic acid is InChI=1S/C41H32O27/c42-15-1-10(2-16(43)26(15)51)35(56)62-9-22-31-33(66-36(57)11-3-17(44)27(52)18(45)4-11)34(41(63-22)68-37(58)12-5-19(46)28(53)20(47)6-12)67-38(59)13-7-21(48)29(54)32-25(13)24(30(55)40(61)65-32)14(8-23(49)50)39(60)64-31/h1-7,14,22,24,30-31,33-34,41-48,51-55H,8-9H2,(H,49,50)/t14-,22+,24-,30-,31+,33-,34+,41-/m0/s1.

What is the InChIKey of Chebulinic acid?

The InChIKey of Chebulinic acid is YGVHOSGNOYKRIH-FJPMMHPYSA-N.

What is the Canonical SMILES of Chebulinic acid?

The Canonical SMILES of Chebulinic acid is C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C(C(C(=O)O3)CC(=O)O)C(C(=O)O6)O)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O.

What is the KEGG ID of Chebulinic acid?

The KEGG ID of Chebulinic acid is C10215.

What is the hydrogen bond donor count of Chebulinic acid?

The hydrogen bond donor count of Chebulinic acid is 13.

What is the hydrogen bond acceptor count of Chebulinic acid?

The hydrogen bond acceptor count of Chebulinic acid is 27.

What is the topological polar surface area of Chebulinic acid?

The topological polar surface area of Chebulinic acid is 447 ?2.