SCS-C002058
sporochartine E
Pathway: Polyketides
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
Hypoxylon monticulosum CLL-205
(sponge)
Kingdom
Fungi
Phylum
Ascomycota
Class
Sordariomycetes
Order
Xylariales
Family
Hypoxylaceae
Genus
Hypoxylon
Species
Hypoxylon monticulosum
South China Sea
DOI:
10.3389/fmars.2017.00399
· Frontiers in Marine Science
Drug-likeness (Lipinski Ro5)
Molecular Weight
418.5 Da
Threshold ≤ 500
ALogP
3.33
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
6
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C24H34O6
Molecular Weight:
418.5300 Da
SMILES:
C=C[C@H]1C=C[C@@H](C2O[C@H](C)C[C@@H]2O)C[C@@]12C(=O)O[C@@H]1[C@H]2C(=O)O[C@@H]1CCCCCC
InChIKey:
ZJUDOGLMKSAFSS-ROYZCVQFSA-N
InChI:
InChI=1S/C24H34O6/c1-4-6-7-8-9-18-21-19(22(26)29-18)24(23(27)30-21)13-15(10-11-16(24)5-2)20-17(25)12-14(3)28-20/h5,10-11,14-21,25H,2,4,6-9,12-13H2,1,3H3/t14-,15-,16+,17+,18-,19+,20?,21+,24-/m1/s1
Calculated Properties
ALogP:
3.327 lipophilicity
TPSA:
82.06 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
6
Rotatable Bonds:
7
Ring Count:
4
(0 aromatic)
Chiral Centers:
9
Fsp³:
0.7500 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002058
NPClassifier Pathway:
Polyketides
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 | 5.96 μM | 10.3389/fmars.2017.00399 Frontiers in Marine Science |