SCS-C005533
(S)-colletotrialide
Pathway: Polyketides
Superclass: Cyclic polyketides
Class: Phthalide derivatives
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
Setosphaeria sp.
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Dothideomycetes
Order
Pleosporales
Family
Pleosporaceae
Genus
Setosphaeria
Species
NA
South China Sea
DOI:
10.1021/acs.jnatprod.8b00345
· Journal of Natural Products
Drug-likeness (Lipinski Ro5)
Molecular Weight
308.3 Da
Threshold ≤ 500
ALogP
2.77
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
6
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C16H20O6
Molecular Weight:
308.3300 Da
SMILES:
CCCC(=O)CC[C@@H]1OC(=O)c2c1cc(OC)c(OC)c2O
InChIKey:
ZMZJTAURJHTVMU-NSHDSACASA-N
InChI:
InChI=1S/C16H20O6/c1-4-5-9(17)6-7-11-10-8-12(20-2)15(21-3)14(18)13(10)16(19)22-11/h8,11,18H,4-7H2,1-3H3/t11-/m0/s1
Calculated Properties
ALogP:
2.770 lipophilicity
TPSA:
82.06 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
6
Rotatable Bonds:
7
Ring Count:
2
(1 aromatic)
Chiral Centers:
1
Fsp³:
0.5000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005533
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.