SCS-C000661
asperteretal H
Pathway: Shikimates and Phenylpropanoids
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
(mangrove endophytic fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
Aspergillus terreus
Sanya Bay
· 109°29′37.3″ E, 18°11′33.4″ N
DOI:
10.3390/md20030212
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
398.4 Da
Threshold ≤ 500
ALogP
3.04
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
6
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C23H26O6
Molecular Weight:
398.4000 Da
SMILES:
COC(=O)[C@H](O)[C@@H](C(=O)Cc1ccc(O)c(CC=C(C)C)c1)c1ccc(O)cc1
InChIKey:
ODOBJYBFLKOXFR-FGZHOGPDSA-N
InChI:
InChI=1S/C23H26O6/c1-14(2)4-6-17-12-15(5-11-19(17)25)13-20(26)21(22(27)23(28)29-3)16-7-9-18(24)10-8-16/h4-5,7-12,21-22,24-25,27H,6,13H2,1-3H3/t21-,22-/m1/s1
Calculated Properties
ALogP:
3.036 lipophilicity
TPSA:
104.06 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
6
Rotatable Bonds:
8
Ring Count:
2
(2 aromatic)
Chiral Centers:
2
Fsp³:
0.3043 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000661
NPClassifier Pathway:
Shikimates and Phenylpropanoids
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 |
|---|---|---|---|---|
| Enzyme inhibition | inhibition_percent | Pancreatic lipase | 67.2 % | 10.3390/md20030212 Marine Drugs |