SCS-C002319
cerebroside D
Pathway: Fatty acids
Superclass: Sphingolipids
Class: Neutral glycosphingolipids
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
mangrove fungus 1850#
(unidentified)
Hong Kong
Chemistry and Industry of Forest Products, 2004, 24(04), 11-14.
Drug-likeness (Lipinski Ro5)
Molecular Weight
756.1 Da
Threshold ≤ 500
ALogP
7.30
Threshold ≤ 5
H-Bond Donors
7
Threshold ≤ 5
H-Bond Acceptors
9
Threshold ≤ 10
3 violations (MW, ALogP, HBD) — not drug-like by Ro5
Chemical Properties
Molecular Formula:
C43H81NO9
Molecular Weight:
756.1000 Da
SMILES:
CCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CC/C=C(\C)CCCCCCCCC
InChIKey:
RIZIAUKTHDLMQX-FEQQMLCXSA-N
InChI:
InChI=1S/C43H81NO9/c1-4-6-8-10-12-13-14-15-16-17-18-20-22-26-31-37(47)42(51)44-35(33-52-43-41(50)40(49)39(48)38(32-45)53-43)36(46)30-27-23-25-29-34(3)28-24-21-19-11-9-7-5-2/h27,29-30,35-41,43,45-50H,4-26,28,31-33H2,1-3H3,(H,44,51)/b30-27+,34-29+/t35-,36+,37?,38+,39+,40-,41+,43+/m0/s1
Calculated Properties
ALogP:
7.304 lipophilicity
TPSA:
168.94 Ų polar surface area
H-Bond Donors:
7
H-Bond Acceptors:
9
Rotatable Bonds:
34
Ring Count:
1
(0 aromatic)
Chiral Centers:
8
Fsp³:
0.8837 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002319
NPClassifier Pathway:
Fatty acids
NPClassifier Superclass:
Sphingolipids
NPClassifier Class:
Neutral glycosphingolipids
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 |
|---|---|---|---|---|
| Antibacterial | — | — | antibacterial activity | — |