SCS-C001209
ceramide
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
Sigmadocia sp.
(marine sponge)
Kingdom
Metazoa
Phylum
Porifera
Class
Demospongiae
Order
Haplosclerida
Family
Chalinidae
Genus
Haliclona
Species
NA
Weizhou Island
DOI:
10.3390/md21020063
· Chemical Journal of Chinese Universities
Drug-likeness (Lipinski Ro5)
Molecular Weight
772.1 Da
Threshold ≤ 500
ALogP
7.92
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:
C44H85NO9
Molecular Weight:
772.1000 Da
SMILES:
CCCCCCCCCCCCCCCCC/C=C/C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCCCCC
InChIKey:
RHRWRRHWGAOQBC-NHQGMKOOSA-N
InChI:
InChI=1S/C44H85NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-24-26-28-30-32-37(47)36(35-53-44-42(51)41(50)40(49)39(34-46)54-44)45-43(52)38(48)33-31-29-27-25-22-16-14-12-10-8-6-4-2/h30,32,36-42,44,46-51H,3-29,31,33-35H2,1-2H3,(H,45,52)/b32-30+
Calculated Properties
ALogP:
7.918 lipophilicity
TPSA:
168.94 Ų polar surface area
H-Bond Donors:
7
H-Bond Acceptors:
9
Rotatable Bonds:
37
Ring Count:
1
(0 aromatic)
Chiral Centers:
8
Fsp³:
0.9318 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001209
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
No bioactivity data available for this compound.