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Myricadiol

CAT: 0804-HY-N3227Size: InquireDry Ice: NoHazardous: No
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CAS Number
17884-88-7
UNSPSC Description
Myricadiol, a pentacyclic triterpenoid compound, is a potential lead compound for anticancer agent. Myricadiol can be isolated from Scaevola spinescens R. Br. (Goodeniaceae)[1].
Target Antigen
Others
Type
Natural Products
Related Pathways
Others
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/myricadiol.html
Solubility
10 mM in DMSO
Smiles
C[C@]12C([C@]3([C@]([C@@]4([C@@](C(C)([C@H](CC4)O)C)([H])CC3)C)([H])CC1)C)=CC[C@@]5([C@@]2([H])CC(C)(CC5)C)CO
Molecular Weight
442.72
References & Citations
[1]Kerr PG, et al. Myricadiol and other taraxerenes from Scaevola spinescens. Planta Med. 1996 Dec;62(6):519-22.
Shipping Conditions
Room temperature
Clinical Information
No Development Reported

Chemical Information

(3beta,13alpha)-13-Methyl-27-norolean-14-ene-3,28-diol

myricadiol has been reported in Morella nana, Camellia japonica, and other organisms with data available.

CAS Number17884-88-7
PubChem CID3084282
IUPAC Name(3S,4aR,6aR,6aS,8aS,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6a,11,11,14b-heptamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-ol
Molecular FormulaC30H50O2
Molecular Weight442.7
XLogP7.9
Topological Polar Surface Area40.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Heavy Atom Count32
Formal Charge0
Complexity810
SMILES
C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC[C@@]4(C3=CC[C@@]5([C@H]4CC(CC5)(C)C)CO)C)C)(C)C)O
InChI
InChI=1S/C30H50O2/c1-25(2)16-17-30(19-31)15-10-22-28(6)12-8-20-26(3,4)24(32)11-14-27(20,5)21(28)9-13-29(22,7)23(30)18-25/h10,20-21,23-24,31-32H,8-9,11-19H2,1-7H3/t20-,21+,23-,24-,27-,28+,29+,30-/m0/s1
InChIKey
RJAKLUPHSBOQNU-GCHNNGBASA-N
Chemical Structure
2D Structure
2D structure of (3beta,13alpha)-13-Methyl-27-norolean-14-ene-3,28-diol
CAS: 17884-88-7
CID: 3084282
Formula: C30H50O2
MW: 442.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight442.7
XLogP37.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Exact Mass442.381080833
Monoisotopic Mass442.381080833
Topological Polar Surface Area40.5 Ų
Heavy Atom Count32
Formal Charge0
Complexity810
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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