SCS-C002092
talaketide E
Pathway: Polyketides
Chemical Structure
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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. SCSIO 41027
(soft coral-derived fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Trichocomaceae
Genus
Talaromyces
Species
NA
South China Sea
DOI:
10.1016/s1875-5364(24)60659-x
· Chinese Journal of Natural Medicines
Drug-likeness (Lipinski Ro5)
Molecular Weight
276.3 Da
Threshold ≤ 500
ALogP
1.96
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C15H16O5
Molecular Weight:
276.2880 Da
SMILES:
C/C=C/C(=O)C(C(=O)O)=C1O[C@@]1(C)/C=C/C=C/C(C)=O
InChIKey:
VDKBXDFELILYOC-CALVAECLSA-N
InChI:
InChI=1S/C15H16O5/c1-4-7-11(17)12(14(18)19)13-15(3,20-13)9-6-5-8-10(2)16/h4-9H,1-3H3,(H,18,19)/b7-4+,8-5+,9-6+,13-12?/t15-/m0/s1
Calculated Properties
ALogP:
1.961 lipophilicity
TPSA:
83.97 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
4
Rotatable Bonds:
6
Ring Count:
1
(0 aromatic)
Chiral Centers:
1
Fsp³:
0.2667 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002092
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
N/A
NPClassifier Class:
N/A
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 | — | PC-3 cells | 14.44 μM | 10.1016/s1875-5364(24)60659-x Chinese Journal of Natural Medicines |