SCS-C004857
emodacidamide H
Pathway: Polyketides
Superclass: Polycyclic aromatic polyketides
Class: Anthraquinones and anthrones
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
Penicillium sp.
(soft coral-derived fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Penicillium
Species
NA
South China Sea
DOI:
10.1021/acs.jnatprod.7b00269
· Journal of Natural Products
Drug-likeness (Lipinski Ro5)
Molecular Weight
357.3 Da
Threshold ≤ 500
ALogP
0.39
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:
C17H11NO8
Molecular Weight:
357.2740 Da
SMILES:
O=C(O)CNC(=O)c1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O
InChIKey:
LFPPPMDSAIIINK-UHFFFAOYSA-N
InChI:
InChI=1S/C17H11NO8/c19-7-3-9-14(11(21)4-7)16(25)13-8(15(9)24)1-6(2-10(13)20)17(26)18-5-12(22)23/h1-4,19-21H,5H2,(H,18,26)(H,22,23)
Calculated Properties
ALogP:
0.393 lipophilicity
TPSA:
161.23 Ų polar surface area
H-Bond Donors:
5
H-Bond Acceptors:
7
Rotatable Bonds:
3
Ring Count:
3
(2 aromatic)
Chiral Centers:
0
Fsp³:
0.0588 fraction sp³ carbon
Database Information
Compound ID:
SCS-C004857
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Polycyclic aromatic polyketides
NPClassifier Class:
Anthraquinones and anthrones
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.