SCS-C004899
6-ethyl-2-hydroxy-4-methoxy-3-methylbenzaldehyde
Pathway: Polyketides
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
unidentified fungus
(NA)
Original source name: Unknown-fungus sp. (No. ZZF 32)|unidentified fungus
South China Sea
DOI:
10.1007/s10600-010-9509-5
· Chemistry of Natural Compounds
Unknown-fungus sp. ZZF 32
(NA)
Original source name: Unknown-fungus sp. (No. ZZF 32)|unidentified fungus
South China Sea
DOI:
10.1007/s10600-010-9509-5
· Chemistry of Natural Compounds
Drug-likeness (Lipinski Ro5)
Molecular Weight
194.2 Da
Threshold ≤ 500
ALogP
2.08
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C11H14O3
Molecular Weight:
194.2300 Da
SMILES:
CCc1cc(OC)c(C)c(O)c1C=O
InChIKey:
HGUVMVKILJCGGY-UHFFFAOYSA-N
InChI:
InChI=1S/C11H14O3/c1-4-8-5-10(14-3)7(2)11(13)9(8)6-12/h5-6,13H,4H2,1-3H3
Calculated Properties
ALogP:
2.084 lipophilicity
TPSA:
46.53 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
3
Rotatable Bonds:
3
Ring Count:
1
(1 aromatic)
Chiral Centers:
0
Fsp³:
0.3636 fraction sp³ carbon
Database Information
Compound ID:
SCS-C004899
NPClassifier Pathway:
Polyketides
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.