SCS-C006024
(E)-1-(2,4-dihydroxy-3-(2-hydroxyethyl)-6-methoxyphenyl)but-2-en-1-one
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
Trichobotrys effuse FS524
(NA)
Original source name: Trichobotrys effuse | Trichobotrys effuse FS524
Kingdom
Fungi
Phylum
Ascomycota
Class
Dothideomycetes
Order
Pleosporales
Family
NA
Genus
Trichobotrys
Species
Trichobotrys effusa
Offshore Hainan Island
· 1428 m
· 110°59′04″E, 18°00′47″N
DOI:
10.3390/md18030134
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
252.3 Da
Threshold ≤ 500
ALogP
1.40
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:
C13H16O5
Molecular Weight:
252.2660 Da
SMILES:
C/C=C/C(=O)c1c(OC)cc(O)c(CCO)c1O
InChIKey:
GNDVCQFUDGNBTR-ONEGZZNKSA-N
InChI:
InChI=1S/C13H16O5/c1-3-4-9(15)12-11(18-2)7-10(16)8(5-6-14)13(12)17/h3-4,7,14,16-17H,5-6H2,1-2H3/b4-3+
Calculated Properties
ALogP:
1.400 lipophilicity
TPSA:
86.99 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
5
Rotatable Bonds:
5
Ring Count:
1
(1 aromatic)
Chiral Centers:
0
Fsp³:
0.3077 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006024
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.