SCS-C002057
sporochartine D
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
3.47
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:
CCCCCC[C@H]1OC(=O)[C@@H]2[C@H]1OC(=O)[C@@]21CCC=C[C@@H]1/C=C/[C@@H]1O[C@H](C)C[C@@H]1O
InChIKey:
WDMFLGRPNWGRCQ-JTRWCKAUSA-N
InChI:
InChI=1S/C24H34O6/c1-3-4-5-6-10-19-21-20(22(26)29-19)24(23(27)30-21)13-8-7-9-16(24)11-12-18-17(25)14-15(2)28-18/h7,9,11-12,15-21,25H,3-6,8,10,13-14H2,1-2H3/b12-11+/t15-,16-,17+,18+,19-,20+,21+,24-/m1/s1
Calculated Properties
ALogP:
3.471 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:
8
Fsp³:
0.7500 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002057
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 | 15.2 μM | 10.3389/fmars.2017.00399 Frontiers in Marine Science |