SCS-C002334
gamahorin
Pathway: Shikimates and Phenylpropanoids
Superclass: Coumarins
Class: Isocoumarins
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.
Drug-likeness (Lipinski Ro5)
Molecular Weight
206.0 Da
Threshold ≤ 500
ALogP
2.36
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C12H14O3
Molecular Weight:
206.0000 Da
SMILES:
Cc1ccc2c(c1O)C(=O)OC(C)C2C
InChIKey:
OOPJDBXSDGNHLS-UHFFFAOYSA-N
InChI:
InChI=1S/C12H14O3/c1-6-4-5-9-7(2)8(3)15-12(14)10(9)11(6)13/h4-5,7-8,13H,1-3H3
Calculated Properties
ALogP:
2.363 lipophilicity
TPSA:
46.53 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
3
Rotatable Bonds:
0
Ring Count:
2
(1 aromatic)
Chiral Centers:
2
Fsp³:
0.4167 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002334
NPClassifier Pathway:
Shikimates and Phenylpropanoids
NPClassifier Superclass:
Coumarins
NPClassifier Class:
Isocoumarins
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. | — |