SCS-C001115
hydroxy methylbenzoyl glycerol
Pathway: Shikimates and Phenylpropanoids
Superclass: Phenolic acids (C6-C1)
Class: Shikimic acids and derivatives | Simple phenolic acids
Chemical Structure
Loading 3D structure...
3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Penicillium chrysogenum
(fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Penicillium
Species
Penicillium chrysogenum
Beibu Gulf
DOI:
10.3390/md9010059
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
226.2 Da
Threshold ≤ 500
ALogP
0.21
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C11H14O5
Molecular Weight:
226.2280 Da
SMILES:
Cc1cc(O)cc(C(=O)OCC(O)CO)c1
InChIKey:
ZPUKUXQMLMABQX-UHFFFAOYSA-N
InChI:
InChI=1S/C11H14O5/c1-7-2-8(4-9(13)3-7)11(15)16-6-10(14)5-12/h2-4,10,12-14H,5-6H2,1H3
Calculated Properties
ALogP:
0.211 lipophilicity
TPSA:
86.99 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
5
Rotatable Bonds:
4
Ring Count:
1
(1 aromatic)
Chiral Centers:
1
Fsp³:
0.3636 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001115
NPClassifier Pathway:
Shikimates and Phenylpropanoids
NPClassifier Superclass:
Phenolic acids (C6-C1)
NPClassifier Class:
Shikimic acids and derivatives
Simple phenolic acids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.