SCS-C000997
agallochaol N
Pathway: Terpenoids
Superclass: Diterpenoids
Class: Secokaurane diterpenoids
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
Excoecaria agallocha
(mangrove plant)
Original source name: Excoecaria agallocha L.
Kingdom
Viridiplantae
Phylum
Streptophyta
Class
Magnoliopsida
Order
Malpighiales
Family
Euphorbiaceae
Genus
Excoecaria
Species
Excoecaria agallocha
Beibu Gulf
DOI:
10.1016/j.phytochem.2010.08.011
· Phytochemistry
Drug-likeness (Lipinski Ro5)
Molecular Weight
0.0 Da
Threshold ≤ 500
ALogP
5.21
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
1
Threshold ≤ 10
Insufficient data for complete Ro5 evaluation
Chemical Properties
Molecular Formula:
C20H30O2
Molecular Weight:
N/A
SMILES:
C=C(C)[C@H]1CC[C@]23C=C(C)[C@H](CC[C@H]2[C@]1(C)CCC(=O)O)C3
InChIKey:
AGSHIDBRPZRUMH-HPUSYDDDSA-N
InChI:
InChI=1S/C20H30O2/c1-13(2)16-7-10-20-11-14(3)15(12-20)5-6-17(20)19(16,4)9-8-18(21)22/h11,15-17H,1,5-10,12H2,2-4H3,(H,21,22)/t15-,16-,17+,19-,20-/m1/s1
Calculated Properties
ALogP:
5.206 lipophilicity
TPSA:
37.30 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
1
Rotatable Bonds:
4
Ring Count:
3
(0 aromatic)
Chiral Centers:
5
Fsp³:
0.7500 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000997
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Diterpenoids
NPClassifier Class:
Secokaurane diterpenoids
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 |
|---|---|---|---|---|
| Anti-inflammatory | inhibition_percent | NF-κB, AP-1 | > 40.0 % | 10.1016/j.phytochem.2010.08.011 Phytochemistry |