SCS-C004680
2,6-Dihydroxy-4,5-dimethyl-3-(3-oxo-1-butenyl) benzoic acid
Pathway: Shikimates and Phenylpropanoids
Superclass: Phenolic acids (C6-C1)
Class: Simple phenolic acids
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 family Xylariaceae
(NA)
Original source name: Unknown-fungus sp. SCSGAF0086|unidentified species of Family Xylariaceae
Kingdom
Fungi
Phylum
Ascomycota
Class
Sordariomycetes
Order
Xylariales
Family
Xylariaceae
Genus
NA
Species
NA
South China Sea
DOI:
10.3390/md11051718
· Marine Drugs
Unknown-fungus sp. SCSGAF 0086
(NA)
Original source name: Unknown-fungus sp. SCSGAF0086|unidentified species of Family Xylariaceae
South China Sea
DOI:
10.3390/md11051718
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
250.2 Da
Threshold ≤ 500
ALogP
2.02
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C13H14O5
Molecular Weight:
250.2500 Da
SMILES:
CC(=O)/C=C/c1c(C)c(C)c(O)c(C(=O)O)c1O
InChIKey:
KOKRQMCLMWELOX-SNAWJCMRSA-N
InChI:
InChI=1S/C13H14O5/c1-6(14)4-5-9-7(2)8(3)11(15)10(12(9)16)13(17)18/h4-5,15-16H,1-3H3,(H,17,18)/b5-4+
Calculated Properties
ALogP:
2.015 lipophilicity
TPSA:
94.83 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
4
Rotatable Bonds:
3
Ring Count:
1
(1 aromatic)
Chiral Centers:
0
Fsp³:
0.2308 fraction sp³ carbon
Database Information
Compound ID:
SCS-C004680
NPClassifier Pathway:
Shikimates and Phenylpropanoids
NPClassifier Superclass:
Phenolic acids (C6-C1)
NPClassifier Class:
Simple phenolic acids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.