SCS-C001526
Terrein
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
Aspergillus terreus B12
(mangrove endophytic fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
Aspergillus terreus
South China Sea
· 17°5′00.70″N, 111°31′01.39″E
DOI:
10.1007/s00203-021-02548-4
· Archives of Microbiology
Drug-likeness (Lipinski Ro5)
Molecular Weight
154.2 Da
Threshold ≤ 500
ALogP
-0.21
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C8H10O3
Molecular Weight:
154.1600 Da
SMILES:
C/C=C/C1=CC(=O)[C@H](O)[C@H]1O
InChIKey:
MHOOPNKRBMHHEC-HZIBQTDNSA-N
InChI:
InChI=1S/C8H10O3/c1-2-3-5-4-6(9)8(11)7(5)10/h2-4,7-8,10-11H,1H3/b3-2+/t7-,8-/m0/s1
Calculated Properties
ALogP:
-0.207 lipophilicity
TPSA:
57.53 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
3
Rotatable Bonds:
1
Ring Count:
1
(0 aromatic)
Chiral Centers:
2
Fsp³:
0.3750 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001526
NPClassifier Pathway:
N/A
NPClassifier Superclass:
N/A
NPClassifier Class:
N/A
Glycoside:
No
NPClassifier Status:
No classification
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 |
|---|---|---|---|---|
| Antibacterial | — | Gram-positive bacteria | Ecological, antimicrobial, antiproliferative, and antioxidative activities | 10.1007/s00203-021-02548-4 Archives of Microbiology |