SCS-C001223
Marinoid M
Pathway: Shikimates and Phenylpropanoids
Superclass: Phenylpropanoids (C6-C3)
Class: Cinnamic acids and derivatives
Chemical Structure
Loading 3D structure...
3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Avicennia marina
(mangrove fruit)
Kingdom
Viridiplantae
Phylum
Streptophyta
Class
Magnoliopsida
Order
Lamiales
Family
Acanthaceae
Genus
Avicennia
Species
Avicennia marina
Beibu Gulf
DOI:
10.3390/md12084353
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
550.5 Da
Threshold ≤ 500
ALogP
-4.59
Threshold ≤ 5
H-Bond Donors
9
Threshold ≤ 5
H-Bond Acceptors
16
Threshold ≤ 10
3 violations (MW, HBD, HBA) — not drug-like by Ro5
Chemical Properties
Molecular Formula:
C22H30O16
Molecular Weight:
550.4660 Da
SMILES:
O=C(/C=C/c1ccccc1)O[C@@H]1O[C@@H](O[C@@H]2O[C@@H](CO)O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]2O)O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O
InChIKey:
PELLAVYOGSOWRG-WSIJZSKYSA-N
InChI:
InChI=1S/C22H30O16/c23-8-11-34-18(31)14(27)12(25)17(30)21(35-11)38-22-36-19(32)15(28)13(26)16(29)20(37-22)33-10(24)7-6-9-4-2-1-3-5-9/h1-7,11-23,25-32H,8H2/b7-6+/t11-,12+,13+,14-,15-,16-,17-,18-,19-,20+,21-,22-/m0/s1
Calculated Properties
ALogP:
-4.590 lipophilicity
TPSA:
254.52 Ų polar surface area
H-Bond Donors:
9
H-Bond Acceptors:
16
Rotatable Bonds:
6
Ring Count:
3
(1 aromatic)
Chiral Centers:
12
Fsp³:
0.5909 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001223
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 |
|---|---|---|---|---|
| Antioxidant | — | cellular antioxidant assay | — Structured numeric value is not available in this record; see the primary reference. | 10.3390/md12084353 Marine Drugs |