Molecular Identity
Plumbagin
5-hydroxy-2-methylnaphthalene-1,4-dione
PubChem CID: 10205
Plumbagin is a hydroxy-1,4-naphthoquinone that is 1,4-naphthoquinone in which the hydrogens at positions 2 and 5 are substituted by methyl and hydroxy groups, respectively. It has a role as a metabolite, an antineoplastic agent, an anticoagulant and an immunological adjuvant. It is a hydroxy-1,4-naphthoquinone and a member of phenols.
2D Structure
Properties
C11H8O3
Molecular Formula
188.18
Molecular Weight
g/mol
188.0473
Exact Mass
Da
2.3
XLogP
Drug-like (Lipinski: < 5)
54.4
TPSA
Good oral absorption (< 140 A²)
1
H-Bond Donors
3
H-Bond Acceptors
316
Complexity
SMILES
Canonical SMILES
SMILES: CC1=CC(=O)C2=C(C1=O)C=CC=C2OIsomeric SMILES
SMILES: CC1=CC(=O)C2=C(C1=O)C=CC=C2OSynonyms(20)
Plumbagin481-42-55-hydroxy-2-methylnaphthalene-1,4-dionePlumbagine5-Hydroxy-2-methyl-1,4-naphthoquinone2-MethyljuglonePlumbaeinPlumbagone5-Hydroxy-2-methyl-1,4-naphthalenedione2-Methyl-5-hydroxy-1,4-naphthoquinone5-hydroxy-2-methyl-1,4-dihydronaphthalene-1,4-dioneNSC-236613YAS4TBQ4OQNSC-688284PCUR-101
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to Plumbagin
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