Rhodojaponin III - ≥98% , CAS No.26342-66-5

CAS: 26342-66-5 Cat. No.: R664577 Molecular Weight: 368.5 PubChem CID: 21151017

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1(C2C(O2)C3C1(C(CC45CC(C(C4O)CCC5C3(C)O)(C)O)O)O)C
• IUPAC Name: (1S,3R,4R,6R,8S,9S,10R,11R,14R,15R,17R)-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecane-3,4,10,15,17-pentol
• InChIKey: VUMZHZYKXUYIHM-GLHQSWFFSA-N
• INCHI: 1S/C20H32O6/c1-16(2)15-12(26-15)13-18(4,24)10-6-5-9-14(22)19(10,8-17(9,3)23)7-11(21)20(13,16)25/h9-15,21-25H,5-8H2,1-4H3/t9-,10+,11-,12+,13+,14-,15+,17-,18-,19+,20-/m1/s1
• Isomeric SMILES: C[C@]1(C[C@@]23C[C@H]([C@]4([C@@H]([C@H]5[C@@H](C4(C)C)O5)[C@]([C@@H]2CC[C@@H]1[C@H]3O)(C)O)O)O)O
• PubChem CID: 21151017
• Molecular Weight: 368.5

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Prenol lipids
• Subclass: Diterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Grayanoids
• Alternative Parents: Oxanes Tertiary alcohols Secondary alcohols Cyclic alcohols and derivatives Polyols Oxacyclic compounds Epoxides Dialkyl ethers Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Grayanoid - Oxane - Cyclic alcohol - Tertiary alcohol - Secondary alcohol - Dialkyl ether - Oxirane - Ether - Polyol - Oxacycle - Organoheterocyclic compound - Organooxygen compound - Hydrocarbon derivative - Alcohol - Organic oxygen compound - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as grayanoids. These are diterpenoids containing a skeleton based on or derived from the ent-kaurane moiety. Grayanoids usually possess either one of the grayanane, the 2,4-seco-grayanane, the 9,10-seco-grayanane, the 1,5-seco-grayanane, the kalmane, or the leucothane skeleton. Some derivatives also include the 1,5-seco-kalmane skeleton.
• External Descriptors: Leucothol and grayanotoxane diterpenoids

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

Associated Targets(non-human)

Mus musculus (284745 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 368.500 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 0
• Exact Mass: 368.22 Da
• Monoisotopic Mass: 368.22 Da
• Topological Polar Surface Area: 114.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 667.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 11
• 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