SCS-C001088
brugnanin
Pathway: Fatty acids
Superclass: Fatty acyls
Class: Hydrocarbons
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
Bruguiera gymnorrhiza
(mangrove plant)
Kingdom
Viridiplantae
Phylum
Streptophyta
Class
Magnoliopsida
Order
Malpighiales
Family
Rhizophoraceae
Genus
Bruguiera
Species
Bruguiera gymnorrhiza
Beibu Gulf
DOI:
10.1007/s10600-008-9010-6
· Chemistry of Natural Compounds
Drug-likeness (Lipinski Ro5)
Molecular Weight
274.4 Da
Threshold ≤ 500
ALogP
5.94
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
1
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C19H30O
Molecular Weight:
274.4480 Da
SMILES:
CC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)CC
InChIKey:
ZEBKFGQPJZVWSP-SFYIKTPXSA-N
InChI:
InChI=1S/C19H30O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)4-2/h5-6,8-9,11-12,14-15H,3-4,7,10,13,16-18H2,1-2H3/b6-5+,9-8+,12-11+,15-14+
Calculated Properties
ALogP:
5.941 lipophilicity
TPSA:
17.07 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
1
Rotatable Bonds:
12
Ring Count:
0
(0 aromatic)
Chiral Centers:
0
Fsp³:
0.5263 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001088
NPClassifier Pathway:
Fatty acids
NPClassifier Superclass:
Fatty acyls
NPClassifier Class:
Hydrocarbons
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 | — | CNE-1 cell line | 57.2 μM | 10.1007/s10600-008-9010-6 Chemistry of Natural Compounds |