SCS-C000987
hypoxyterpoid A
Pathway: Terpenoids
Superclass: Diterpenoids
Class: Labdane diterpenoids
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
Hypoxylon sp.
(mangrove-derived fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Sordariomycetes
Order
Xylariales
Family
Hypoxylaceae
Genus
Hypoxylon
Species
NA
South China Sea
DOI:
10.3390/md19070362
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
350.4 Da
Threshold ≤ 500
ALogP
3.63
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C20H30O5
Molecular Weight:
350.4000 Da
SMILES:
C=C1CC[C@@H]2[C@](C)(C[C@@H](O)C[C@]2(C)C(=O)O)[C@H]1CC/C(C)=C/C(=O)O
InChIKey:
GKBWOXATOXYNRG-SHXSIDLTSA-N
InChI:
InChI=1S/C20H30O5/c1-12(9-17(22)23)5-7-15-13(2)6-8-16-19(15,3)10-14(21)11-20(16,4)18(24)25/h9,14-16,21H,2,5-8,10-11H2,1,3-4H3,(H,22,23)(H,24,25)/b12-9+/t14-,15+,16-,19-,20+/m1/s1
Calculated Properties
ALogP:
3.632 lipophilicity
TPSA:
94.83 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
3
Rotatable Bonds:
5
Ring Count:
2
(0 aromatic)
Chiral Centers:
5
Fsp³:
0.7000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000987
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Diterpenoids
NPClassifier Class:
Labdane diterpenoids
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 | — | α-glucosidase | 74.2 ± 2.8 μM | 10.3390/md19070362 Marine Drugs |