SCS-C001210
spongiamine A
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
Spongia sp.
(marine sponge)
Kingdom
Metazoa
Phylum
Porifera
Class
Demospongiae
Order
Dictyoceratida
Family
Spongiidae
Genus
Spongia
Species
NA
Weizhou Island
DOI:
10.3390/md21020063
· Chemical Journal of Chinese Universities
Drug-likeness (Lipinski Ro5)
Molecular Weight
547.8 Da
Threshold ≤ 500
ALogP
4.11
Threshold ≤ 5
H-Bond Donors
7
Threshold ≤ 5
H-Bond Acceptors
7
Threshold ≤ 10
2 violations (MW, HBD) — not drug-like by Ro5
Chemical Properties
Molecular Formula:
C30H61NO7
Molecular Weight:
547.8180 Da
SMILES:
CCCCCCCCCCCCCCCCCCCCCC[C@@H](O)C(=O)NC[C@@H](O)C(O)C(O)C(O)CO
InChIKey:
XDHLQMAESMKSKK-CTOKJITGSA-N
InChI:
InChI=1S/C30H61NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(33)30(38)31-23-26(34)28(36)29(37)27(35)24-32/h25-29,32-37H,2-24H2,1H3,(H,31,38)/t25-,26-,27?,28?,29?/m1/s1
Calculated Properties
ALogP:
4.111 lipophilicity
TPSA:
150.48 Ų polar surface area
H-Bond Donors:
7
H-Bond Acceptors:
7
Rotatable Bonds:
28
Ring Count:
0
(0 aromatic)
Chiral Centers:
5
Fsp³:
0.9667 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001210
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
No bioactivity data available for this compound.