SCS-C000563
ovalicin derivative
Pathway: Polyketides | Terpenoids
Superclass: Meroterpenoids
Class: Miscellaneous meroterpenoids
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
Pseudallescheria boydii
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Sordariomycetes
Order
Microascales
Family
Microascaceae
Genus
Pseudallescheria
Species
Pseudallescheria boydii
South China Sea
DOI:
10.1021/acs.jnatprod.8b01053
· Journal of Natural Products
Drug-likeness (Lipinski Ro5)
Molecular Weight
314.2 Da
Threshold ≤ 500
ALogP
0.33
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:
C16H26O6
Molecular Weight:
314.1700 Da
SMILES:
CO[C@@H]1C(=O)CC[C@]2(O)CO[C@@H](CC=C(C)C)[C@](C)(O)[C@@]12O
InChIKey:
OXKJLRMBXHKNLI-QRJUGERDSA-N
InChI:
InChI=1S/C16H26O6/c1-10(2)5-6-12-14(3,18)16(20)13(21-4)11(17)7-8-15(16,19)9-22-12/h5,12-13,18-20H,6-9H2,1-4H3/t12-,13+,14-,15-,16-/m0/s1
Calculated Properties
ALogP:
0.333 lipophilicity
TPSA:
96.22 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
6
Rotatable Bonds:
3
Ring Count:
2
(0 aromatic)
Chiral Centers:
5
Fsp³:
0.8125 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000563
NPClassifier Pathway:
Polyketides
Terpenoids
NPClassifier Superclass:
Meroterpenoids
NPClassifier Class:
Miscellaneous meroterpenoids
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 |
|---|---|---|---|---|
| Bone metabolism / Osteoclast | — | osteoclasts | 0.1 μM | 10.1021/acs.jnatprod.8b01053 Journal of Natural Products |