SCS-C005911
(+)-aeroplysinin-1
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
Aplysina sp.
(NA)
Kingdom
Metazoa
Phylum
Porifera
Class
Demospongiae
Order
Verongiida
Family
Aplysinidae
Genus
Aplysina
Species
NA
South China Sea
· 20–38 m
· 8°39,9 N, 111°41,6 E
DOI:
10.1177/1934578x1000500307
· Natural Product Communications
Drug-likeness (Lipinski Ro5)
Molecular Weight
339.0 Da
Threshold ≤ 500
ALogP
1.54
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C9H9Br2NO3
Molecular Weight:
338.9830 Da
SMILES:
COC1=C(Br)[C@H](O)[C@](O)(CC#N)C=C1Br
InChIKey:
BGYNLOSBKBOJJD-IUCAKERBSA-N
InChI:
InChI=1S/C9H9Br2NO3/c1-15-7-5(10)4-9(14,2-3-12)8(13)6(7)11/h4,8,13-14H,2H2,1H3/t8-,9-/m0/s1
Calculated Properties
ALogP:
1.537 lipophilicity
TPSA:
73.48 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
4
Rotatable Bonds:
2
Ring Count:
1
(0 aromatic)
Chiral Centers:
2
Fsp³:
0.4444 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005911
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 | — | bacterial pathogens | The crude ethanol extract of Aplysina sp. possessed antibacterial and antifungal activities. | 10.1177/1934578x1000500307 Natural Product Communications |