SCS-C001516
(3S,5R)-5-hydroxylasiodiplodin
Pathway: Shikimates and Phenylpropanoids
Superclass: Coumarins
Class: Isocoumarins
Chemical Structure
Loading 3D structure...
3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Trichoderma sp. 307
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Sordariomycetes
Order
Hypocreales
Family
Hypocreaceae
Genus
Trichoderma
Species
NA
Zhanjiang Mangrove National Nature Reserve
DOI:
10.3390/md15020035
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
308.4 Da
Threshold ≤ 500
ALogP
2.81
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C17H24O5
Molecular Weight:
308.3740 Da
SMILES:
COc1cc(O)cc2c1C(=O)O[C@@H](C)C[C@H](O)CCCCC2
InChIKey:
SMFDUNDNVFMERG-WCQYABFASA-N
InChI:
InChI=1S/C17H24O5/c1-11-8-13(18)7-5-3-4-6-12-9-14(19)10-15(21-2)16(12)17(20)22-11/h9-11,13,18-19H,3-8H2,1-2H3/t11-,13+/m0/s1
Calculated Properties
ALogP:
2.814 lipophilicity
TPSA:
75.99 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
5
Rotatable Bonds:
1
Ring Count:
2
(1 aromatic)
Chiral Centers:
2
Fsp³:
0.5882 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001516
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 |
|---|---|---|---|---|
| Enzyme inhibition | IC50 | α-glucosidase | > 200.0 μM | 10.3390/md15020035 Marine Drugs |