SCS-C001218
Malonganenone I
Pathway: Terpenoids
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
Euplexaura robusta
(NA)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Euplexauridae
Genus
Euplexaura
Species
Euplexaura robusta
Weizhou Island
DOI:
10.1002/cbdv.201100374
· Chemistry & Biodiversity
Drug-likeness (Lipinski Ro5)
Molecular Weight
593.9 Da
Threshold ≤ 500
ALogP
10.42
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
6
Threshold ≤ 10
2 violations (MW, ALogP) — not drug-like by Ro5
Chemical Properties
Molecular Formula:
C37H63N5O
Molecular Weight:
593.9450 Da
SMILES:
C=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCCCCCCCCCCCCCCn1c2nncn(C)n-2c1=O
InChIKey:
SLQDZXCHRARFDB-UHFFFAOYSA-N
InChI:
InChI=1S/C37H63N5O/c1-32(2)23-20-25-34(4)27-22-29-35(5)28-21-26-33(3)24-18-16-14-12-10-8-7-9-11-13-15-17-19-30-41-36-39-38-31-40(6)42(36)37(41)43/h25-26,29,31H,1,7-24,27-28,30H2,2-6H3
Calculated Properties
ALogP:
10.422 lipophilicity
TPSA:
57.64 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
6
Rotatable Bonds:
25
Ring Count:
2
(0 aromatic)
Chiral Centers:
0
Fsp³:
0.7027 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001218
NPClassifier Pathway:
Terpenoids
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 |
|---|---|---|---|---|
| Antitumor | IC50 | K562/HeLa cell lines | 8.7 μM | 10.1002/cbdv.201100374 Chemistry & Biodiversity |
| Antitumor | IC50 | K562/HeLa cell lines | 10.8 μM | 10.1002/cbdv.201100374 Chemistry & Biodiversity |