SCS-C001932
methoxyvermistatin
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
Eurotium rubrum SH-823
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Eurotium
Species
Eurotium rubrum
Xuwen Coral Reef
DOI:
10.3390/md12063669
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
358.3 Da
Threshold ≤ 500
ALogP
2.96
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
7
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C19H18O7
Molecular Weight:
358.3000 Da
SMILES:
C/C=C/c1occ([C@@H]2OC(=O)c3cc(OC)cc(OC)c32)c(=O)c1OC
InChIKey:
CFDIKEGTRYTKPN-RTRPANQVSA-N
InChI:
InChI=1S/C19H18O7/c1-5-6-13-18(24-4)16(20)12(9-25-13)17-15-11(19(21)26-17)7-10(22-2)8-14(15)23-3/h5-9,17H,1-4H3/b6-5+/t17-/m0/s1
Calculated Properties
ALogP:
2.958 lipophilicity
TPSA:
84.20 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
7
Rotatable Bonds:
5
Ring Count:
3
(2 aromatic)
Chiral Centers:
1
Fsp³:
0.2632 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001932
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 |
|---|---|---|---|---|
| Enzyme inhibition | IC50 | α-glucosidase | 236.0 ± 4.2 μM | 10.3390/md12063669 Marine Drugs |