SCS-C004313
xestospongiene F
Pathway: Fatty acids
Chemical Structure
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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Xestospongia testudinaria
(sponge)
Kingdom
Metazoa
Phylum
Porifera
Class
Demospongiae
Order
Haplosclerida
Family
Petrosiidae
Genus
Xestospongia
Species
Xestospongia testudinaria
Weizhou Island
DOI:
10.1016/j.tet.2010.11.045
· Tetrahedron
Drug-likeness (Lipinski Ro5)
Molecular Weight
410.1 Da
Threshold ≤ 500
ALogP
4.84
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C15H22Br2O3
Molecular Weight:
410.1460 Da
SMILES:
CO[C@@H](/C=C/[C@@H]1CCC(=O)O1)CCCCCC=C(Br)Br
InChIKey:
VKOGIGKSQGLZNY-RYYBZQDPSA-N
InChI:
InChI=1S/C15H22Br2O3/c1-19-12(6-4-2-3-5-7-14(16)17)8-9-13-10-11-15(18)20-13/h7-9,12-13H,2-6,10-11H2,1H3/b9-8+/t12-,13-/m1/s1
Calculated Properties
ALogP:
4.845 lipophilicity
TPSA:
35.53 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
3
Rotatable Bonds:
9
Ring Count:
1
(0 aromatic)
Chiral Centers:
2
Fsp³:
0.6667 fraction sp³ carbon
Database Information
Compound ID:
SCS-C004313
NPClassifier Pathway:
Fatty acids
NPClassifier Superclass:
N/A
NPClassifier Class:
N/A
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.