SCS-C002303
N-(1-hydroxymethyl-2,3-dihydroxy)heptadecyl-2-hydroxytetracosanamide
Pathway: Fatty acids
Superclass: Sphingolipids
Class: Ceramides
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
Stysanus like 2492
(mangrove endophytic fungus)
Original source name: Stysanus like sp. 2492
Hong Kong
Chemical Research and Application,2006,17(6),790-793.
Drug-likeness (Lipinski Ro5)
Molecular Weight
683.6 Da
Threshold ≤ 500
ALogP
10.85
Threshold ≤ 5
H-Bond Donors
5
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
2 violations (MW, ALogP) — not drug-like by Ro5
Chemical Properties
Molecular Formula:
C42H85NO5
Molecular Weight:
683.6500 Da
SMILES:
CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCC
InChIKey:
ZFUXWVVVWGWGPQ-UHFFFAOYSA-N
InChI:
InChI=1S/C42H85NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-40(46)42(48)43-38(37-44)41(47)39(45)35-33-31-29-27-25-16-14-12-10-8-6-4-2/h38-41,44-47H,3-37H2,1-2H3,(H,43,48)
Calculated Properties
ALogP:
10.849 lipophilicity
TPSA:
110.02 Ų polar surface area
H-Bond Donors:
5
H-Bond Acceptors:
5
Rotatable Bonds:
39
Ring Count:
0
(0 aromatic)
Chiral Centers:
4
Fsp³:
0.9762 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002303
NPClassifier Pathway:
Fatty acids
NPClassifier Superclass:
Sphingolipids
NPClassifier Class:
Ceramides
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 |
|---|---|---|---|---|
| Enzyme inhibition | — | — | — Structured numeric value is not available in this record; see the primary reference. | — |