SCS-C002295
Xyloketal D
Pathway: Polyketides
Superclass: Cyclic polyketides
Class: Fungal cyclic polyketides (Miscellaneous)
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
Xylaria sp. 2508
(gorgonian-derived fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Sordariomycetes
Order
Xylariales
Family
Xylariaceae
Genus
Xylaria
Species
NA
South China Sea
The Journal of Organic Chemistry, 2009, 29(3), 341-349.
Drug-likeness (Lipinski Ro5)
Molecular Weight
262.3 Da
Threshold ≤ 500
ALogP
2.53
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C15H18O4
Molecular Weight:
262.3000 Da
SMILES:
CC(=O)c1ccc2c(c1O)C[C@@H]1[C@@H](C)CO[C@]1(C)O2
InChIKey:
IIAGASOFCPRGKH-IBRIGMFSSA-N
InChI:
InChI=1S/C15H18O4/c1-8-7-18-15(3)12(8)6-11-13(19-15)5-4-10(9(2)16)14(11)17/h4-5,8,12,17H,6-7H2,1-3H3/t8-,12+,15+/m0/s1
Calculated Properties
ALogP:
2.528 lipophilicity
TPSA:
55.76 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
4
Rotatable Bonds:
1
Ring Count:
3
(1 aromatic)
Chiral Centers:
3
Fsp³:
0.5333 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002295
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Cyclic polyketides
NPClassifier Class:
Fungal cyclic polyketides (Miscellaneous)
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 |
|---|---|---|---|---|
| Ion channel / Electrophysiology | — | L-type calcium channel | — Structured numeric value is not available in this record; see the primary reference. | — |