SCS-C001792
theonellin formamide
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
Phyllidia coelestis
(nudibranch)
Kingdom
Metazoa
Phylum
Mollusca
Class
Gastropoda
Order
Nudibranchia
Family
Phyllidiidae
Genus
Phyllidia
Species
Phyllidia coelestis
Xidao Island
· -15-20 m
DOI:
10.3390/md17010056
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
249.4 Da
Threshold ≤ 500
ALogP
3.84
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
1
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C16H27NO
Molecular Weight:
249.3900 Da
SMILES:
C/C(=C\C=C\C(C)C)C1CCC(C)(NC=O)CC1
InChIKey:
UTOXGRXZEVOUFE-AVJLEEFCSA-N
InChI:
InChI=1S/C16H27NO/c1-13(2)6-5-7-14(3)15-8-10-16(4,11-9-15)17-12-18/h5-7,12-13,15H,8-11H2,1-4H3,(H,17,18)/b6-5+,14-7+
Calculated Properties
ALogP:
3.840 lipophilicity
TPSA:
29.10 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
1
Rotatable Bonds:
5
Ring Count:
1
(0 aromatic)
Chiral Centers:
0
Fsp³:
0.6875 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001792
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.