SCS-C006205
epiclactone C
Pathway: Polyketides
Glycoside
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
Neopestalotiopsis sp.
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Sordariomycetes
Order
Amphisphaeriales
Family
Sporocadaceae
Genus
Neopestalotiopsis
Species
Neopestalotiopsis sp.
South China Sea
DOI:
10.3390/md23040148
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
244.3 Da
Threshold ≤ 500
ALogP
0.34
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C12H20O5
Molecular Weight:
244.2870 Da
SMILES:
CC[C@H](O)C(C)(C)[C@@H](O)C[C@]1(O)C=CC(=O)O1
InChIKey:
HUPPWHOGVVMURT-AUTRQRHGSA-N
InChI:
InChI=1S/C12H20O5/c1-4-8(13)11(2,3)9(14)7-12(16)6-5-10(15)17-12/h5-6,8-9,13-14,16H,4,7H2,1-3H3/t8-,9-,12-/m0/s1
Calculated Properties
ALogP:
0.336 lipophilicity
TPSA:
86.99 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
5
Rotatable Bonds:
5
Ring Count:
1
(0 aromatic)
Chiral Centers:
3
Fsp³:
0.7500 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006205
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
N/A
NPClassifier Class:
N/A
Glycoside:
Yes
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 |
|---|---|---|---|---|
| Antifibrotic / Organ protection | inhibition of TGF-β1-induced α-SMA expression and ECM production | α-SMA, collagen I, fibronectin | 10.0 μM | 10.3390/md23040148 Marine Drugs |