SCS-C000695
Trypacidin
Pathway: Polyketides
Superclass: Aromatic polyketides
Class: Griseofulvins
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
Talaromyces helicus
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Trichocomaceae
Genus
Talaromyces
Species
Talaromyces helicus
South China Sea
· -1138
DOI:
10.1007/s13205-022-03237-9
· 3 Biotech
Drug-likeness (Lipinski Ro5)
Molecular Weight
344.3 Da
Threshold ≤ 500
ALogP
1.53
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:
C18H16O7
Molecular Weight:
344.3000 Da
SMILES:
COC(=O)C1=CC(=O)C=C(OC)C12Oc1cc(C)cc(OC)c1C2=O
InChIKey:
KMZYINVXZDQCKC-UHFFFAOYSA-N
InChI:
InChI=1S/C18H16O7/c1-9-5-12(22-2)15-13(6-9)25-18(16(15)20)11(17(21)24-4)7-10(19)8-14(18)23-3/h5-8H,1-4H3
Calculated Properties
ALogP:
1.530 lipophilicity
TPSA:
88.13 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
7
Rotatable Bonds:
3
Ring Count:
3
(1 aromatic)
Chiral Centers:
1
Fsp³:
0.2778 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000695
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Aromatic polyketides
NPClassifier Class:
Griseofulvins
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 | IC50 | LPS-induced NO production in BV2 microglia | 38.62 μM | 10.1007/s13205-022-03237-9 3 Biotech |