SCS-C002763
methyl (3S)-3-(2,3-dihydroxyphenyloxy)butanoate
Pathway: Shikimates and Phenylpropanoids
Chemical Structure
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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Cladosporium sp.
(gorgonian-derived fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Dothideomycetes
Order
Cladosporiales
Family
Cladosporiaceae
Genus
Cladosporium
Species
NA
Wenchang
DOI:
10.3389/fchem.2018.00344
· Frontiers in Chemistry
Drug-likeness (Lipinski Ro5)
Molecular Weight
226.2 Da
Threshold ≤ 500
ALogP
1.43
Threshold ≤ 5
H-Bond Donors
2
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:
COC(=O)C[C@H](C)Oc1cccc(O)c1O
InChIKey:
GUGCLGNDIVAWRQ-ZETCQYMHSA-N
InChI:
InChI=1S/C11H14O5/c1-7(6-10(13)15-2)16-9-5-3-4-8(12)11(9)14/h3-5,7,12,14H,6H2,1-2H3/t7-/m0/s1
Calculated Properties
ALogP:
1.428 lipophilicity
TPSA:
75.99 Ų polar surface area
H-Bond Donors:
2
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-C002763
NPClassifier Pathway:
Shikimates and Phenylpropanoids
NPClassifier Superclass:
N/A
NPClassifier Class:
N/A
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.