SCS-C000478
tenellic acid A methyl ester
Pathway: Polyketides
Superclass: Diphenyl ethers (DPEs)
Class: Fungal DPEs
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 sp.
(soft coral-derived fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Trichocomaceae
Genus
Talaromyces
Species
NA
South China Sea
DOI:
10.1002/cbdv.201400267
· Chemistry & Biodiversity
Drug-likeness (Lipinski Ro5)
Molecular Weight
416.5 Da
Threshold ≤ 500
ALogP
4.83
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
7
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C23H28O7
Molecular Weight:
416.5000 Da
SMILES:
COC(=O)c1c(Oc2c(O)cc(C)cc2C=O)ccc(C(CC(C)C)OC)c1OC
InChIKey:
TYXLCESJSOTYSR-UHFFFAOYSA-N
InChI:
InChI=1S/C23H28O7/c1-13(2)9-19(27-4)16-7-8-18(20(22(16)28-5)23(26)29-6)30-21-15(12-24)10-14(3)11-17(21)25/h7-8,10-13,19,25H,9H2,1-6H3
Calculated Properties
ALogP:
4.834 lipophilicity
TPSA:
91.29 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
7
Rotatable Bonds:
9
Ring Count:
2
(2 aromatic)
Chiral Centers:
1
Fsp³:
0.3913 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000478
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Diphenyl ethers (DPEs)
NPClassifier Class:
Fungal DPEs
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 |
|---|---|---|---|---|
| Antitumor | IC50 | HepG2,Hep3B,MCF-7/ADR,PC-3,HCT-116 | 4.3 μM | 10.1002/cbdv.201400267 Chemistry & Biodiversity |