SCS-C001817
orthosporin
Pathway: Shikimates and Phenylpropanoids
Superclass: Coumarins
Class: Isocoumarins
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
Cochliobolus lunatus SCSIO 41401
(gorgonian-derived fungus)
Original source name: Cochliobolus lunatus SCSIO41401
Kingdom
Fungi
Phylum
Ascomycota
Class
Dothideomycetes
Order
Pleosporales
Family
Pleosporaceae
Genus
Curvularia
Species
Cochliobolus lunatus
Yongxing Island
DOI:
10.3390/md18110547
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
236.2 Da
Threshold ≤ 500
ALogP
1.13
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:
C12H12O5
Molecular Weight:
236.2200 Da
SMILES:
C[C@H](O)Cc1cc2cc(O)cc(O)c2c(=O)o1
InChIKey:
XXDAFMSOQNYLBY-LURJTMIESA-N
InChI:
InChI=1S/C12H12O5/c1-6(13)2-9-4-7-3-8(14)5-10(15)11(7)12(16)17-9/h3-6,13-15H,2H2,1H3/t6-/m0/s1
Calculated Properties
ALogP:
1.127 lipophilicity
TPSA:
90.90 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
5
Rotatable Bonds:
2
Ring Count:
2
(2 aromatic)
Chiral Centers:
1
Fsp³:
0.2500 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001817
NPClassifier Pathway:
Shikimates and Phenylpropanoids
NPClassifier Superclass:
Coumarins
NPClassifier Class:
Isocoumarins
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.