SCS-C000344
4-OMe-asperphenamate
Pathway: Alkaloids
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
Aspergillus elegans
(soft coral-derived fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
Aspergillus elegans
South China Sea
DOI:
10.3390/md11062054
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
536.6 Da
Threshold ≤ 500
ALogP
4.62
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
1 violation (MW) — borderline drug-like
Chemical Properties
Molecular Formula:
C33H32N2O5
Molecular Weight:
536.6280 Da
SMILES:
COc1ccc(C[C@@H](COC(=O)C(Cc2ccccc2)NC(=O)c2ccccc2)NC(=O)c2ccccc2)cc1
InChIKey:
AXFVJQQVDKUHRI-MBCWZBCWSA-N
InChI:
InChI=1S/C33H32N2O5/c1-39-29-19-17-25(18-20-29)21-28(34-31(36)26-13-7-3-8-14-26)23-40-33(38)30(22-24-11-5-2-6-12-24)35-32(37)27-15-9-4-10-16-27/h2-20,28,30H,21-23H2,1H3,(H,34,36)(H,35,37)/t28-,30?/m0/s1
Calculated Properties
ALogP:
4.621 lipophilicity
TPSA:
93.73 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
5
Rotatable Bonds:
12
Ring Count:
4
(4 aromatic)
Chiral Centers:
2
Fsp³:
0.1818 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000344
NPClassifier Pathway:
Alkaloids
NPClassifier Superclass:
N/A
NPClassifier Class:
N/A
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
Activity values are displayed only when a quantitative or clearly reported result is available.
Tested organisms, cell lines and molecular targets are shown under Target / model.
| Activity | Assay | Target / model | Result | Reference |
|---|---|---|---|---|
| Antibacterial | MIC | Staphylococcus epidermidis | 10.0 μM | 10.3390/md11062054 Marine Drugs |