SCS-C004597
arthpyrone J
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
Arthrinium sp.
(sponge-derived fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Sordariomycetes
Order
Amphisphaeriales
Family
Apiosporaceae
Genus
Arthrinium
Species
NA
South China Sea
DOI:
10.3390/md16050174
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
445.5 Da
Threshold ≤ 500
ALogP
1.22
Threshold ≤ 5
H-Bond Donors
5
Threshold ≤ 5
H-Bond Acceptors
7
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C24H31NO7
Molecular Weight:
445.5120 Da
SMILES:
C[C@@H]1C=C[C@@H]2C[C@H](CO)CC[C@H]2[C@@H]1C(=O)c1c(O)c([C@@]2(O)CC[C@@H](O)[C@H]3O[C@H]32)c[nH]c1=O
InChIKey:
AWKZSIYRFHPBKI-OFWJPBPWSA-N
InChI:
InChI=1S/C24H31NO7/c1-11-2-4-13-8-12(10-26)3-5-14(13)17(11)20(29)18-19(28)15(9-25-23(18)30)24(31)7-6-16(27)21-22(24)32-21/h2,4,9,11-14,16-17,21-22,26-27,31H,3,5-8,10H2,1H3,(H2,25,28,30)/t11-,12-,13-,14-,16-,17-,21-,22-,24+/m1/s1
Calculated Properties
ALogP:
1.220 lipophilicity
TPSA:
143.38 Ų polar surface area
H-Bond Donors:
5
H-Bond Acceptors:
7
Rotatable Bonds:
4
Ring Count:
5
(1 aromatic)
Chiral Centers:
9
Fsp³:
0.6667 fraction sp³ carbon
Database Information
Compound ID:
SCS-C004597
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.