SCS-C004930
arthpyrone I
Pathway: Polyketides
Superclass: Cyclic polyketides
Class: Decalins with 2-pyrones
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
461.6 Da
Threshold ≤ 500
ALogP
1.86
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:
C25H35NO7
Molecular Weight:
461.5550 Da
SMILES:
CO[C@]1(c2c[nH]c(=O)c(C(=O)[C@H]3[C@@H]4CC[C@@H](C)C[C@H]4C=C[C@H]3C)c2O)CC[C@@H](O)[C@H](O)[C@H]1O
InChIKey:
ONECZFKUWUBNAO-YQWLYJFGSA-N
InChI:
InChI=1S/C25H35NO7/c1-12-4-7-15-14(10-12)6-5-13(2)18(15)22(30)19-20(28)16(11-26-24(19)32)25(33-3)9-8-17(27)21(29)23(25)31/h5-6,11-15,17-18,21,23,27,29,31H,4,7-10H2,1-3H3,(H2,26,28,32)/t12-,13-,14-,15-,17-,18-,21+,23-,25+/m1/s1
Calculated Properties
ALogP:
1.856 lipophilicity
TPSA:
140.08 Ų polar surface area
H-Bond Donors:
5
H-Bond Acceptors:
7
Rotatable Bonds:
4
Ring Count:
4
(1 aromatic)
Chiral Centers:
9
Fsp³:
0.6800 fraction sp³ carbon
Database Information
Compound ID:
SCS-C004930
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Cyclic polyketides
NPClassifier Class:
Decalins with 2-pyrones
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.