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1-Oxomiltirone

CAT: 0804-HY-N10703Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-N10703Size:1 Each
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Description
2-Isopropyl-8,8-dimethyl-7,8-dihydrophenanthrene-3,4,5 (6H) -trione is a C20 -norabietane diterpenoid with anti-inflammatory activity. 2-Isopropyl-8,8-dimethyl-7,8-dihydrophenanthrene-3,4,5 (6H) -trione can be isolated from sage leaves[1].
CAS Number
142546-16-5
UNSPSC
12352005
Target
Others
Type
Natural Products
Related Pathways
Others
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/1-oxomiltirone.html
Solubility
10 mM in DMSO
Smiles
O=C1C(C(C(C)C)=CC2=C1C(C(CCC3(C)C)=O)=C3C=C2)=O
Molecular Formula
C19H20O3
Molecular Weight
296.36
References & Citations
[1]Lingnan Li, et al. Anti-inflammatory norabietane diterpenoids from the leaves of Salvia officinalis L. Journal of Functional Foods 54 (2019) 154-163.
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

1-Oxomiltirone

1-Oxomiltirone has been reported in Salvia miltiorrhiza, Salvia officinalis, and other organisms with data available.

CAS Number142546-16-5
PubChem CID9971798
IUPAC Name8,8-dimethyl-2-propan-2-yl-6,7-dihydrophenanthrene-3,4,5-trione
Molecular FormulaC19H20O3
Molecular Weight296.4
XLogP3.6
Topological Polar Surface Area51.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Heavy Atom Count22
Formal Charge0
Complexity567
SMILES
CC(C)C1=CC2=C(C3=C(C=C2)C(CCC3=O)(C)C)C(=O)C1=O
InChI
InChI=1S/C19H20O3/c1-10(2)12-9-11-5-6-13-16(15(11)18(22)17(12)21)14(20)7-8-19(13,3)4/h5-6,9-10H,7-8H2,1-4H3
InChIKey
VPIMKJVQYOXHSS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-Oxomiltirone
CAS: 142546-16-5
CID: 9971798
Formula: C19H20O3
MW: 296.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight296.4
XLogP33.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass296.14124450
Monoisotopic Mass296.14124450
Topological Polar Surface Area51.2 Ų
Heavy Atom Count22
Formal Charge0
Complexity567
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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