SCS-C004538
engyodontiumone I
Pathway: Shikimates and Phenylpropanoids
Superclass: Phenolic acids (C6-C1)
Class: Shikimic acids and derivatives | 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
Parengyodontium album
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Sordariomycetes
Order
Hypocreales
Family
Cordycipitaceae
Genus
Parengyodontium
Species
Parengyodontium album
South China Sea
DOI:
10.3390/md12125902
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
264.3 Da
Threshold ≤ 500
ALogP
3.04
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C15H20O4
Molecular Weight:
264.3210 Da
SMILES:
C/C(=C\CCC(C)(C)O)c1ccc(C(=O)O)cc1O
InChIKey:
YKESKAIEXRBSCH-BJMVGYQFSA-N
InChI:
InChI=1S/C15H20O4/c1-10(5-4-8-15(2,3)19)12-7-6-11(14(17)18)9-13(12)16/h5-7,9,16,19H,4,8H2,1-3H3,(H,17,18)/b10-5+
Calculated Properties
ALogP:
3.045 lipophilicity
TPSA:
77.76 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
3
Rotatable Bonds:
5
Ring Count:
1
(1 aromatic)
Chiral Centers:
0
Fsp³:
0.4000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C004538
NPClassifier Pathway:
Shikimates and Phenylpropanoids
NPClassifier Superclass:
Phenolic acids (C6-C1)
NPClassifier Class:
Shikimic acids and derivatives
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.