SCS-C002344
1,3-di-O-hexadecanoyl-2-O-β-D-(6-O-α-D-galactopyranosyl)-galactopyranosyl glycerol
Pathway: Fatty acids
Superclass: Glycerolipids
Class: Glycosyldiacylglycerols
Glycoside
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
Sargassum sp.
(NA)
Original source name: Sargassum vachellianum, Ulva lactuca, Sargassum polycystcum, Caulerpa sertularioides, Hypnea charoides, Laurencia majuscule lucas, Hydroclathrus clathratus
Kingdom
NA
Phylum
Ochrophyta
Class
Phaeophyceae
Order
Fucales
Family
Sargassaceae
Genus
Sargassum
Species
NA
Xisha Islands
The Journal of Organic Chemistry, 2005.
Drug-likeness (Lipinski Ro5)
Molecular Weight
837.1 Da
Threshold ≤ 500
ALogP
4.48
Threshold ≤ 5
H-Bond Donors
7
Threshold ≤ 5
H-Bond Acceptors
15
Threshold ≤ 10
3 violations (MW, HBD, HBA) — not drug-like by Ro5
Chemical Properties
Molecular Formula:
C43H80O15
Molecular Weight:
837.0980 Da
SMILES:
CCCCCCCCCCCCCC(=O)OCC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCC
InChIKey:
QYQXYZFJTGRFOE-UHFFFAOYSA-N
InChI:
InChI=1S/C43H80O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-34(45)53-28-31(56-35(46)26-24-22-20-18-16-14-12-10-8-6-4-2)29-54-42-41(52)39(50)37(48)33(58-42)30-55-43-40(51)38(49)36(47)32(27-44)57-43/h31-33,36-44,47-52H,3-30H2,1-2H3
Calculated Properties
ALogP:
4.484 lipophilicity
TPSA:
231.13 Ų polar surface area
H-Bond Donors:
7
H-Bond Acceptors:
15
Rotatable Bonds:
34
Ring Count:
2
(0 aromatic)
Chiral Centers:
11
Fsp³:
0.9535 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002344
NPClassifier Pathway:
Fatty acids
NPClassifier Superclass:
Glycerolipids
NPClassifier Class:
Glycosyldiacylglycerols
Glycoside:
Yes
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 | — | fibrosarcoma cell | — Structured numeric value is not available in this record; see the primary reference. | — |