SCS-C001944
deoxyaigialomycin C
Pathway: Polyketides
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
(gorgonian-derived fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Dothideomycetes
Order
Pleosporales
Family
Pleosporaceae
Genus
Curvularia
Species
Cochliobolus lunatus
South China Sea
DOI:
10.1016/j.tetlet.2017.08.021
· Tetrahedron Letters
Drug-likeness (Lipinski Ro5)
Molecular Weight
560.4 Da
Threshold ≤ 500
ALogP
4.13
Threshold ≤ 5
H-Bond Donors
4
Threshold ≤ 5
H-Bond Acceptors
7
Threshold ≤ 10
1 violation (MW) — borderline drug-like
Chemical Properties
Molecular Formula:
C24H33IO7
Molecular Weight:
560.4250 Da
SMILES:
COc1cc(O)c(C(=O)O[C@@H](C)C/C=C/I)c(/C=C/CC[C@H](O)[C@@H](O)/C=C/C[C@H](C)O)c1
InChIKey:
SAOWVXFUCVFJGP-QAYRZVLDSA-N
InChI:
InChI=1S/C24H33IO7/c1-16(26)8-6-12-21(28)20(27)11-5-4-10-18-14-19(31-3)15-22(29)23(18)24(30)32-17(2)9-7-13-25/h4,6-7,10,12-17,20-21,26-29H,5,8-9,11H2,1-3H3/b10-4+,12-6+,13-7+/t16-,17-,20-,21-/m0/s1
Calculated Properties
ALogP:
4.127 lipophilicity
TPSA:
116.45 Ų polar surface area
H-Bond Donors:
4
H-Bond Acceptors:
7
Rotatable Bonds:
13
Ring Count:
1
(1 aromatic)
Chiral Centers:
4
Fsp³:
0.4583 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001944
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
N/A
NPClassifier Class:
N/A
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.