SCS-C006025
(2Z)-1-(3-ethyl-2,4-dihydroxy-6-methoxyphenyl)pent-2-en-1-one
Pathway: Polyketides
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
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
250.3 Da
Threshold ≤ 500
ALogP
2.82
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C14H18O4
Molecular Weight:
250.2940 Da
SMILES:
CC/C=C\C(=O)c1c(OC)cc(O)c(CC)c1O
InChIKey:
YTMZASLHFZXBBU-SREVYHEPSA-N
InChI:
InChI=1S/C14H18O4/c1-4-6-7-10(15)13-12(18-3)8-11(16)9(5-2)14(13)17/h6-8,16-17H,4-5H2,1-3H3/b7-6-
Calculated Properties
ALogP:
2.818 lipophilicity
TPSA:
66.76 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
4
Rotatable Bonds:
5
Ring Count:
1
(1 aromatic)
Chiral Centers:
0
Fsp³:
0.3571 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006025
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.