SCS-C005937
dysidinoid A
Pathway: Terpenoids
Superclass: Sesquiterpenoids
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
Dysidea sp.
(NA)
Kingdom
Metazoa
Phylum
Porifera
Class
Demospongiae
Order
Dictyoceratida
Family
Dysideidae
Genus
Dysidea
Species
NA
South China Sea
DOI:
10.3390/molecules191118025
· Molecules
Drug-likeness (Lipinski Ro5)
Molecular Weight
301.4 Da
Threshold ≤ 500
ALogP
3.76
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C19H27NO2
Molecular Weight:
301.4300 Da
SMILES:
CC1=CCC[C@H]2[C@](C)(CC3=CC(=O)NC3=O)[C@@H](C)CC[C@]12C
InChIKey:
QGFVZOGYWMZUBV-LLBUTXAOSA-N
InChI:
InChI=1S/C19H27NO2/c1-12-6-5-7-15-18(12,3)9-8-13(2)19(15,4)11-14-10-16(21)20-17(14)22/h6,10,13,15H,5,7-9,11H2,1-4H3,(H,20,21,22)/t13-,15+,18+,19+/m0/s1
Calculated Properties
ALogP:
3.758 lipophilicity
TPSA:
46.17 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
2
Rotatable Bonds:
2
Ring Count:
3
(0 aromatic)
Chiral Centers:
4
Fsp³:
0.6842 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005937
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Sesquiterpenoids
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 | MIC90 | MRSA H0556 | 8.0 μg/mL | 10.3390/molecules191118025 Molecules |
| Antibacterial | MIC90 | MRSA H0117 | 8.0 μg/mL | 10.3390/molecules191118025 Molecules |