Diosbulbin J , CAS No.1187951-06-9

CAS: 1187951-06-9 Cat. No.: D935447 PubChem CID: 44130234

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC12CC(OC(=O)C1CC(=O)C3(C2CC(CC3C(=O)O)O)O)C4=COC=C4
• IUPAC Name: (2S,4aS,6aR,7R,9R,10aS,10bS)-2-(furan-3-yl)-6a,9-dihydroxy-10b-methyl-4,6-dioxo-2,4a,5,7,8,9,10,10a-octahydro-1H-benzo[f]isochromene-7-carboxylic acid
• InChIKey: VFBSFVHKKKXNHM-JFQAYLLPSA-N
• INCHI: 1S/C19H22O8/c1-18-7-13(9-2-3-26-8-9)27-17(24)12(18)6-15(21)19(25)11(16(22)23)4-10(20)5-14(18)19/h2-3,8,10-14,20,25H,4-7H2,1H3,(H,22,23)/t10-,11-,12+,13-,14-,18+,19-/m0/s1
• Isomeric SMILES: C[C@@]12C[C@H](OC(=O)[C@H]1CC(=O)[C@]3([C@H]2C[C@H](C[C@H]3C(=O)O)O)O)C4=COC=C4
• Alternate CAS: 1187951-06-9
• PubChem CID: 44130234

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Prenol lipids
      • Subclass Terpene lactones

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Prenol lipids
• Subclass: Terpene lactones
• Intermediate Tree Nodes: Not available
• Direct Parent: Diterpene lactones
• Alternative Parents: Colensane and clerodane diterpenoids Naphthopyrans Naphthalenes Delta valerolactones Pyrans Oxanes Dicarboxylic acids and derivatives Tertiary alcohols Furans Heteroaromatic compounds Carboxylic acid esters Secondary alcohols Cyclic alcohols and derivatives Ketones Oxacyclic compounds Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Diterpene lactone - Diterpenoid - Clerodane diterpenoid - Naphthopyran - Naphthalene - Delta valerolactone - Delta_valerolactone - Dicarboxylic acid or derivatives - Oxane - Pyran - Cyclic alcohol - Heteroaromatic compound - Furan - Tertiary alcohol - Lactone - Ketone - Carboxylic acid ester - Secondary alcohol - Oxacycle - Carboxylic acid - Organoheterocyclic compound - Carboxylic acid derivative - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Alcohol - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety.
• 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: 378.400 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 2
• Exact Mass: 378.131 Da
• Monoisotopic Mass: 378.131 Da
• Topological Polar Surface Area: 134.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 677.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 7
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1