SCS-C000345
asperphenamate
Chemical Structure
Loading 3D structure...
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
506.6 Da
Threshold ≤ 500
ALogP
4.61
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
1 violation (MW) — borderline drug-like
Chemical Properties
Molecular Formula:
C32H30N2O4
Molecular Weight:
506.6000 Da
SMILES:
O=C(N[C@H](COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)Cc1ccccc1)c1ccccc1
InChIKey:
CVULDJMCSSACEO-VMPREFPWSA-N
InChI:
InChI=1S/C32H30N2O4/c35-30(26-17-9-3-10-18-26)33-28(21-24-13-5-1-6-14-24)23-38-32(37)29(22-25-15-7-2-8-16-25)34-31(36)27-19-11-4-12-20-27/h1-20,28-29H,21-23H2,(H,33,35)(H,34,36)/t28-,29-/m0/s1
Calculated Properties
ALogP:
4.612 lipophilicity
TPSA:
84.50 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
4
Rotatable Bonds:
11
Ring Count:
4
(4 aromatic)
Chiral Centers:
2
Fsp³:
0.1562 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000345
NPClassifier Pathway:
N/A
NPClassifier Superclass:
N/A
NPClassifier Class:
N/A
Glycoside:
No
NPClassifier Status:
No classification
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 |