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Mollugin

CAT: 0127-BUP10672-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP10672-02Size:10 mg
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CAS Number
55481-88-4
Synonyms
Rubimaillin
Purity
=95%
Smiles
COC(=O)c1c(O)c2ccccc2c2OC(C)(C)C=Cc12

Chemical Information

Mollugin

Rubimaillin is a benzochromene that is 2H-benzo[h]chromene which is substituted by two methyl groups at position 2, a methoxycarbonyl group at position 5, and a hydroxy group at position 6. Found in the Chinese medical plant Rubia cordifola, It has an anti-cancer effect by inhibition of TNF-alpha-induced NF-B activation. It is also a dual inhibitor of acyl-CoA:cholesterol acyltransferase 1 and 2 (ACAT1 and ACAT2), but is more selective for the ACAT2 isozyme. It has a role as an antineoplastic agent, a neuroprotective agent, an acyl-CoA:cholesterol acyltransferase 2 inhibitor, an anti-inflammatory agent, an apoptosis inducer, a NF-kappaB inhibitor and a plant metabolite. It is a methyl ester, a member of phenols and a benzochromene.

CAS Number55481-88-4
PubChem CID124219
IUPAC Namemethyl 6-hydroxy-2,2-dimethylbenzo[h]chromene-5-carboxylate
Molecular FormulaC17H16O4
Molecular Weight284.31
XLogP4.1
Topological Polar Surface Area55.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count21
Formal Charge0
Complexity442
SMILES
CC1(C=CC2=C(O1)C3=CC=CC=C3C(=C2C(=O)OC)O)C
InChI
InChI=1S/C17H16O4/c1-17(2)9-8-12-13(16(19)20-3)14(18)10-6-4-5-7-11(10)15(12)21-17/h4-9,18H,1-3H3
InChIKey
VLGATXOTCNBWIT-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Mollugin
CAS: 55481-88-4
CID: 124219
Formula: C17H16O4
MW: 284.31
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight284.31
XLogP34.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass284.10485899
Monoisotopic Mass284.10485899
Topological Polar Surface Area55.8 Ų
Heavy Atom Count21
Formal Charge0
Complexity442
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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