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Mollugin

Mollugin structure

CAS No:
55481-88-4
Formula:
C17H16O4
Chemical Name:
Mollugin
Synonyms:
2H-Naphtho[1,2-b]pyran-5-carboxylic acid,6-hydroxy-2,2-dimethyl-,methyl ester;Mollugin;Rubimaillin;SMB 00431
Categories:
Natural Products > Phenols

Description

Mollugin is a major bioactive component isolated from Rubia cordifolia L.. Mollugin has an anti-cancer therapeutic effect by inhibiting TNF-α-induced NF-κB activation. Mollugin enhances the osteogenic action of BMP-2 via the p38-Smad signaling pathway [1][2].

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-kappaB 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 a plant metabolite, an acyl-CoA:cholesterol acyltransferase 2 inhibitor, a NF-kappaB inhibitor, an antineoplastic agent, an apoptosis inducer, a neuroprotective agent and an anti-inflammatory agent. It is a benzochromene, a methyl ester and a member of phenols.

Mollugin Basic Attributes

Molecular Weight：

284.31

Exact Mass：

284.31

EC Number：

208-727-7

DSSTox ID：

DTXSID30204059

HScode：

29329990

Characteristics

PSA：

55.8

XLogP3：

5.16

Density：

1.2±0.1 g/cm3

Melting Point：

129.5-131 °C @ Solvent: Methanol

Boiling Point：

453.2±45.0 °C at 760 mmHg

Flash Point：

167.5±22.2 °C

Refractive Index：

1.619

Safety Information

Transport codes：

NONH for all modes of transport

safety instructions：

24/25

Precautionary statement(s)：

P264, P270, P301+P312, P330, P501

Hazard Statements：

H302

Drug Information

MeSH Entry Terms：

3'-carbomethoxy-4'-hydroxy-6,6-dimethylnaphtho(1',2'-2,3)pyran

Computed Properties

Molecular Weight:284.31
XLogP3:4.1
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:2
Exact Mass:284.10485899
Monoisotopic Mass:284.10485899
Topological Polar Surface Area:55.8
Heavy Atom Count:21
Complexity:442
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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Mollugin

CAS No.: 55481-88-4

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