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SCS-C005403

2-formyl-3,5-dimethoxy-6-methylbenzoic acid

Pathway: Shikimates and Phenylpropanoids Superclass: Phenolic acids (C6-C1) Class: Simple phenolic acids
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Chemical Structure

Structure of 2-formyl-3,5-dimethoxy-6-methylbenzoic acid
Loading 3D structure...
3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Download: SDF SMILES

Source Information

Penicillium rubrum (NA)
Original source name: Penicillium rubrum|Talaromyces ruber|unidentified fungus
Kingdom Fungi Phylum Ascomycota Class Eurotiomycetes Order Eurotiales Family Aspergillaceae Genus Penicillium Species Penicillium rubrum
Zhanjiang
DOI: 10.1007/s10600-008-9094-z  · Chemistry of Natural Compounds
Talaromyces ruber (NA)
Original source name: Penicillium rubrum|Talaromyces ruber|unidentified fungus
Kingdom Fungi Phylum Ascomycota Class Eurotiomycetes Order Eurotiales Family Trichocomaceae Genus Talaromyces Species Talaromyces ruber
Zhanjiang
DOI: 10.1007/s10600-008-9094-z  · Chemistry of Natural Compounds
unidentified fungus (NA)
Original source name: Penicillium rubrum|Talaromyces ruber|unidentified fungus
Kingdom Fungi Phylum NA Class NA Order NA Family NA Genus NA Species NA
Zhanjiang
DOI: 10.1007/s10600-008-9094-z  · Chemistry of Natural Compounds

Drug-likeness (Lipinski Ro5)

Molecular Weight
224.2 Da
Threshold ≤ 500
ALogP
1.52
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:
C11H12O5
Molecular Weight:
224.2100 Da
SMILES:
COc1cc(OC)c(C=O)c(C(=O)O)c1C
InChIKey:
CMGMFEHGLURORF-UHFFFAOYSA-N
InChI:
InChI=1S/C11H12O5/c1-6-8(15-2)4-9(16-3)7(5-12)10(6)11(13)14/h4-5H,1-3H3,(H,13,14)
Calculated Properties
ALogP:
1.523 lipophilicity
TPSA:
72.83 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
4
Rotatable Bonds:
4
Ring Count:
1 (1 aromatic)
Chiral Centers:
0
Fsp³:
0.2727 fraction sp³ carbon

Database Information

Compound ID:
SCS-C005403
NPClassifier Pathway:
Shikimates and Phenylpropanoids
NPClassifier Superclass:
Phenolic acids (C6-C1)
NPClassifier Class:
Simple phenolic acids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
PubChem ChemSpider ChEMBL
Natural product databases
COCONUT NP Atlas CMNPD: CMNPD18859

Biological Activity Data

No bioactivity data available for this compound.

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Structure enlarged