SCS-C004776
(-)-byssochlamic acid imide
Pathway: Polyketides
Superclass: Cyclic polyketides
Class: Nonadrides
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
Fusarium graminearum
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Sordariomycetes
Order
Hypocreales
Family
Nectriaceae
Genus
Fusarium
Species
Fusarium graminearum
South China Sea
DOI:
10.1007/s10600-017-2092-2
· Chemistry of Natural Compounds
Drug-likeness (Lipinski Ro5)
Molecular Weight
331.4 Da
Threshold ≤ 500
ALogP
1.95
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C18H21NO5
Molecular Weight:
331.3680 Da
SMILES:
CCC[C@@H]1CC2=C(C[C@H](CC)CC3=C1C(=O)OC3=O)C(=O)NC2=O
InChIKey:
IMOTZZLPDHXYPM-VHSXEESVSA-N
InChI:
InChI=1S/C18H21NO5/c1-3-5-10-8-12-11(15(20)19-16(12)21)6-9(4-2)7-13-14(10)18(23)24-17(13)22/h9-10H,3-8H2,1-2H3,(H,19,20,21)/t9-,10+/m0/s1
Calculated Properties
ALogP:
1.946 lipophilicity
TPSA:
89.54 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
5
Rotatable Bonds:
3
Ring Count:
3
(0 aromatic)
Chiral Centers:
2
Fsp³:
0.5556 fraction sp³ carbon
Database Information
Compound ID:
SCS-C004776
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Cyclic polyketides
NPClassifier Class:
Nonadrides
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.