SCS-C001110
sonneradon A
Pathway: Shikimates and Phenylpropanoids
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:
10.3390/md20010059
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
374.3 Da
Threshold ≤ 500
ALogP
-1.78
Threshold ≤ 5
H-Bond Donors
9
Threshold ≤ 5
H-Bond Acceptors
9
Threshold ≤ 10
1 violation (HBD) — borderline drug-like
Chemical Properties
Molecular Formula:
C15H18O11
Molecular Weight:
374.2980 Da
SMILES:
O=C(O)/C=C/c1c(O)c(O)c(O)c(C(=O)O)c1C[C@@H](O)[C@@H](O)[C@@H](O)CO
InChIKey:
KOFQOLYVZWELLU-BQXACTERSA-N
InChI:
InChI=1S/C15H18O11/c16-4-8(18)12(22)7(17)3-6-5(1-2-9(19)20)11(21)14(24)13(23)10(6)15(25)26/h1-2,7-8,12,16-18,21-24H,3-4H2,(H,19,20)(H,25,26)/b2-1+/t7-,8+,12-/m1/s1
Calculated Properties
ALogP:
-1.783 lipophilicity
TPSA:
216.21 Ų polar surface area
H-Bond Donors:
9
H-Bond Acceptors:
9
Rotatable Bonds:
8
Ring Count:
1
(1 aromatic)
Chiral Centers:
3
Fsp³:
0.3333 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001110
NPClassifier Pathway:
Shikimates and Phenylpropanoids
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 |
|---|---|---|---|---|
| Other specified activity | inhibition | ROS | 53% ROS inhibition | 10.3390/md20010059 Marine Drugs |