SCS-C002082
lopouzanone A
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
Lopadostoma pouzarii 168CLC-57.3
(sponge)
Original source name: Lopadostoma pouzarii strain 168CLC-57.3
Kingdom
Fungi
Phylum
Ascomycota
Class
Sordariomycetes
Order
Xylariales
Family
Xylariaceae
Genus
Lopadostoma
Species
Lopadostoma pouzarii
South China Sea
DOI:
10.3390/molecules27217650
· Molecules
Drug-likeness (Lipinski Ro5)
Molecular Weight
216.2 Da
Threshold ≤ 500
ALogP
-0.18
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:
C10H16O5
Molecular Weight:
216.2300 Da
SMILES:
COC1=C(OC)[C@@H](O)[C@](C)(O)[C@@H](C)C1=O
InChIKey:
NYDSYZRJVFXWOW-MPWNKIQUSA-N
InChI:
InChI=1S/C10H16O5/c1-5-6(11)7(14-3)8(15-4)9(12)10(5,2)13/h5,9,12-13H,1-4H3/t5-,9+,10+/m0/s1
Calculated Properties
ALogP:
-0.178 lipophilicity
TPSA:
75.99 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
5
Rotatable Bonds:
2
Ring Count:
1
(0 aromatic)
Chiral Centers:
3
Fsp³:
0.7000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002082
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 |
|---|---|---|---|---|
| Antitumor | — | PC-3 cells | — Structured numeric value is not available in this record; see the primary reference. | 10.3390/molecules27217650 Molecules |