SCS-C000525
8-O-methyl mycophenolic acid
Pathway: Polyketides
Superclass: Cyclic polyketides
Class: Phthalide 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
Penicillium bialowiezense
(coral-derived fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Penicillium
Species
Penicillium bialowiezense
South China Sea
DOI:
10.3390/md16070230
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
0.0 Da
Threshold ≤ 500
ALogP
3.04
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
Insufficient data for complete Ro5 evaluation
Chemical Properties
Molecular Formula:
C18H22O6
Molecular Weight:
N/A
SMILES:
COc1c(C)c2c(c(CC=C(C)CCC(=O)O)c1OC)COC2=O
InChIKey:
CHVBMKYFXHSCMF-UHFFFAOYSA-N
InChI:
InChI=1S/C18H22O6/c1-10(6-8-14(19)20)5-7-12-13-9-24-18(21)15(13)11(2)16(22-3)17(12)23-4/h5H,6-9H2,1-4H3,(H,19,20)
Calculated Properties
ALogP:
3.036 lipophilicity
TPSA:
82.06 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
5
Rotatable Bonds:
7
Ring Count:
2
(1 aromatic)
Chiral Centers:
0
Fsp³:
0.4444 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000525
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Cyclic polyketides
NPClassifier Class:
Phthalide 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 |
|---|---|---|---|---|
| Immunomodulatory / Anti-allergic | inhibition | IMPDH2 | inhibition of IMPDH2 | 10.3390/md16070230 Marine Drugs |