SCS-C001238
Purpurol A
Pathway: Terpenoids
Superclass: Sesquiterpenoids
Class: Eremophilane sesquiterpenoids
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
Pseudoceratina purpurea
(NA)
Kingdom
Metazoa
Phylum
Porifera
Class
Demospongiae
Order
Verongiida
Family
Pseudoceratinidae
Genus
Pseudoceratina
Species
Pseudoceratina purpurea
Yongle Islands
DOI:
10.1016/j.phytochem.2024.114220
· Phytochemistry
Drug-likeness (Lipinski Ro5)
Molecular Weight
369.5 Da
Threshold ≤ 500
ALogP
5.72
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C22H27NO2S
Molecular Weight:
369.5300 Da
SMILES:
COc1cc(O)c2sc(C[C@]34CC[C@@](C)(C3)C3=CCC[C@H](C)[C@H]34)nc2c1
InChIKey:
MDEGXONRPZEAJK-LAOAPLBVSA-N
InChI:
InChI=1S/C22H27NO2S/c1-13-5-4-6-15-19(13)22(8-7-21(15,2)12-22)11-18-23-16-9-14(25-3)10-17(24)20(16)26-18/h6,9-10,13,19,24H,4-5,7-8,11-12H2,1-3H3/t13-,19+,21-,22+/m0/s1
Calculated Properties
ALogP:
5.716 lipophilicity
TPSA:
42.35 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
4
Rotatable Bonds:
3
Ring Count:
5
(2 aromatic)
Chiral Centers:
4
Fsp³:
0.5909 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001238
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Sesquiterpenoids
NPClassifier Class:
Eremophilane sesquiterpenoids
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 | — | — | 40.0 μM | 10.1016/j.phytochem.2024.114220 Phytochemistry |