SCS-C001220
Malonganenone K
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
333.5 Da
Threshold ≤ 500
ALogP
5.14
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C21H35NO2
Molecular Weight:
333.5000 Da
SMILES:
C/C(=C\CC/C(C)=C/CNC=O)CC/C=C(\C)CC(=O)CC(C)C
InChIKey:
ZJWUIYXTOMPSOP-LLWMZXTLSA-N
InChI:
InChI=1S/C21H35NO2/c1-17(2)14-21(24)15-20(5)11-7-9-18(3)8-6-10-19(4)12-13-22-16-23/h8,11-12,16-17H,6-7,9-10,13-15H2,1-5H3,(H,22,23)/b18-8+,19-12+,20-11+
Calculated Properties
ALogP:
5.137 lipophilicity
TPSA:
46.17 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
2
Rotatable Bonds:
13
Ring Count:
0
(0 aromatic)
Chiral Centers:
0
Fsp³:
0.6190 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001220
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
No bioactivity data available for this compound.