SCS-C001118
sonneradon C
Pathway: Shikimates and Phenylpropanoids
Superclass: Phenylpropanoids (C6-C3)
Class: Cinnamic acids and derivatives
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
Sonneratia apetala
(mangrove plant)
Kingdom
Viridiplantae
Phylum
Streptophyta
Class
Magnoliopsida
Order
Myrtales
Family
Lythraceae
Genus
Sonneratia
Species
Sonneratia apetala
Beibu Gulf
DOI:
10.1016/j.bioorg.2020.103813
· Bioorganic Chemistry
Drug-likeness (Lipinski Ro5)
Molecular Weight
306.4 Da
Threshold ≤ 500
ALogP
2.88
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C17H22O5
Molecular Weight:
306.3580 Da
SMILES:
CCCCCC(CO)C(=O)Oc1ccc(/C=C/C(=O)O)cc1
InChIKey:
YBLXQPSSPPSQSO-DHZHZOJOSA-N
InChI:
InChI=1S/C17H22O5/c1-2-3-4-5-14(12-18)17(21)22-15-9-6-13(7-10-15)8-11-16(19)20/h6-11,14,18H,2-5,12H2,1H3,(H,19,20)/b11-8+
Calculated Properties
ALogP:
2.879 lipophilicity
TPSA:
83.83 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
4
Rotatable Bonds:
9
Ring Count:
1
(1 aromatic)
Chiral Centers:
1
Fsp³:
0.4118 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001118
NPClassifier Pathway:
Shikimates and Phenylpropanoids
NPClassifier Superclass:
Phenylpropanoids (C6-C3)
NPClassifier Class:
Cinnamic acids and derivatives
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 |
|---|---|---|---|---|
| Other specified activity | inhibition_percent | C. elegans | 30.8 % | 10.1016/j.bioorg.2020.103813 Bioorganic Chemistry |