Neo-gambogic acid - ≥98% , CAS No.93772-31-7

CAS: 93772-31-7 Cat. No.: N1020134 PubChem CID: 6438568

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(=CCCC1(CC(C2=C(C3=C(C(=C2O1)CC=C(C)C)OC45C6CC(C=C4C3=O)C(=O)C5(OC6(C)C)CC=C(C)C(=O)O)O)O)C)C
• IUPAC Name: (E)-4-[10,12-dihydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,11,15-tetraen-19-yl]-2-methylbut-2-enoic acid
• InChIKey: BLDWFKHVHHINGR-FYJGNVAPSA-N
• INCHI: 1S/C38H46O9/c1-19(2)10-9-14-36(8)18-25(39)27-30(41)28-29(40)24-16-22-17-26-35(6,7)47-37(33(22)42,15-13-21(5)34(43)44)38(24,26)46-32(28)23(31(27)45-36)12-11-20(3)4/h10-11,13,16,22,25-26,39,41H,9,12,14-15,17-18H2,1-8H3,(H,43,44)/b21-13+
• Isomeric SMILES: CC(=CCCC1(CC(C2=C(C3=C(C(=C2O1)CC=C(C)C)OC45C6CC(C=C4C3=O)C(=O)C5(OC6(C)C)C/C=C(\C)/C(=O)O)O)O)C)C
• Alternate CAS: 93772-31-7
• PubChem CID: 6438568
• MeSH Entry Terms: gambogenic acid;neo-gambogic acid;neogambogic acid

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzopyrans
      • Subclass 1-benzopyrans
        • Level5 Dibenzopyrans
          • Level6 Xanthenes
            • Level7 Xanthones
              • Level8 Pyranoxanthones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzopyrans
• Subclass: 1-benzopyrans
• Intermediate Tree Nodes: Dibenzopyrans - Xanthenes - Xanthones
• Direct Parent: Pyranoxanthones
• Alternative Parents: Pyranochromenes Chromones Aromatic monoterpenoids Aryl ketones Alkyl aryl ethers Phenols Oxepanes Cyclohexenones Vinylogous acids Oxolanes Secondary alcohols Dialkyl ethers Oxacyclic compounds Carboxylic acids Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyranoxanthone - Pyranochromene - Chromone - Aromatic monoterpenoid - Monoterpenoid - Aryl ketone - Alkyl aryl ether - Phenol - Oxepane - Cyclohexenone - Benzenoid - Vinylogous acid - Oxolane - Ketone - Secondary alcohol - Oxacycle - Carboxylic acid derivative - Carboxylic acid - Dialkyl ether - Ether - Monocarboxylic acid or derivatives - Organic oxide - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Alcohol - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as pyranoxanthones. These are organic aromatic compounds containing a pyran or a hydrogenated derivative fused to a xanthone ring system.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 646.800 g/mol
• XLogP3: 6.300
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 8
• Exact Mass: 646.314 Da
• Monoisotopic Mass: 646.314 Da
• Topological Polar Surface Area: 140.000 Ų
• Heavy Atom Count: 47
• Formal Charge: 0
• Complexity: 1480.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 6
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1