SCS-C000907
2,4,6-trichloro-3-hydroxy-5-methoxy-toluene
Pathway: Polyketides
Superclass: Aromatic polyketides
Class: Simple aromatic 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
Amorosia sp. SCSIO 41026
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Dothideomycetes
Order
Pleosporales
Family
Amorosiaceae
Genus
Amorosia
Species
NA
Zhanjiang Mangrove
· 21.235° N, 110.451° E
DOI:
10.3389/fmicb.2022.976399
· Frontiers in Microbiology
Drug-likeness (Lipinski Ro5)
Molecular Weight
241.5 Da
Threshold ≤ 500
ALogP
3.67
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C8H7Cl3O2
Molecular Weight:
241.5010 Da
SMILES:
COc1c(Cl)c(C)c(Cl)c(O)c1Cl
InChIKey:
RAJAPXXMSSDPFO-UHFFFAOYSA-N
InChI:
InChI=1S/C8H7Cl3O2/c1-3-4(9)7(12)6(11)8(13-2)5(3)10/h12H,1-2H3
Calculated Properties
ALogP:
3.669 lipophilicity
TPSA:
29.46 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
2
Rotatable Bonds:
1
Ring Count:
1
(1 aromatic)
Chiral Centers:
0
Fsp³:
0.2500 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000907
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Aromatic polyketides
NPClassifier Class:
Simple aromatic polyketides
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.