SCS-C002337
demethyl nectriapyrone A
Pathway: Polyketides
Superclass: Cyclic polyketides
Class: 2-pyrone derivatives
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
Pestalotiopsis neglecta
(SCSIO41403)
Kingdom
Fungi
Phylum
Ascomycota
Class
Sordariomycetes
Order
Amphisphaeriales
Family
Sporocadaceae
Genus
Pestalotiopsis
Species
Pestalotiopsis neglecta
Yongxing Island
Journal of Tropical Oceanography, 2022, 41(3), 186-190.
Pestalotiopsis neglecta
(SCSIO41403)
Kingdom
Fungi
Phylum
Ascomycota
Class
Sordariomycetes
Order
Amphisphaeriales
Family
Sporocadaceae
Genus
Pestalotiopsis
Species
Pestalotiopsis neglecta
South China Sea
DOI:
10.1038/s41429-020-0308-3
· The Journal of Antibiotics
Drug-likeness (Lipinski Ro5)
Molecular Weight
180.0 Da
Threshold ≤ 500
ALogP
2.07
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C10H12O3
Molecular Weight:
180.0000 Da
SMILES:
C/C=C(\C)c1cc(OC)cc(=O)o1
InChIKey:
HOXZLCMLRLXRIN-QPJJXVBHSA-N
InChI:
InChI=1S/C10H12O3/c1-4-7(2)9-5-8(12-3)6-10(11)13-9/h4-6H,1-3H3/b7-4+
Calculated Properties
ALogP:
2.072 lipophilicity
TPSA:
39.44 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
3
Rotatable Bonds:
2
Ring Count:
1
(1 aromatic)
Chiral Centers:
0
Fsp³:
0.3000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002337
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Cyclic polyketides
NPClassifier Class:
2-pyrone 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 |
|---|---|---|---|---|
| Inactive / negative | — | — | — Structured numeric value is not available in this record; see the primary reference. | — |
| Antiviral | — | Dengue virus | All compounds were evaluated for their activities against Dengue virus infectivity by the cell-based cytopathic effect (CPE) assay, however none of them showed obvious activities with 10 μM. | 10.1038/s41429-020-0308-3 The Journal of Antibiotics |