SCS-C002598
(R)-3-demethylpurpurester A
Pathway: Polyketides
Superclass: Cyclic polyketides
Class: Phthalide derivatives
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
Aspergillus sp.
(coral-derived fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
NA
Dongzhaigang
DOI:
10.3390/md13053091
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
238.2 Da
Threshold ≤ 500
ALogP
1.52
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:
C12H14O5
Molecular Weight:
238.2390 Da
SMILES:
CCC[C@@]1(O)OC(=O)c2c1cc(O)c(O)c2C
InChIKey:
XKLHVAGRLHIBDJ-GFCCVEGCSA-N
InChI:
InChI=1S/C12H14O5/c1-3-4-12(16)7-5-8(13)10(14)6(2)9(7)11(15)17-12/h5,13-14,16H,3-4H2,1-2H3/t12-/m1/s1
Calculated Properties
ALogP:
1.522 lipophilicity
TPSA:
86.99 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
5
Rotatable Bonds:
2
Ring Count:
2
(1 aromatic)
Chiral Centers:
1
Fsp³:
0.4167 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002598
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Cyclic polyketides
NPClassifier Class:
Phthalide derivatives
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.