SCS-C004273
xestospongiene R
Pathway: Fatty acids
Superclass: Fatty Acids and Conjugates
Class: Hydroxy fatty acids
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
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
414.1 Da
Threshold ≤ 500
ALogP
3.71
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C14H22Br2O4
Molecular Weight:
414.1340 Da
SMILES:
O=C(O)CC/C=C\[C@@H](O)[C@H](O)CCCCCC=C(Br)Br
InChIKey:
ZFXQBFPZXYPLPE-OBBGCOQJSA-N
InChI:
InChI=1S/C14H22Br2O4/c15-13(16)9-4-2-1-3-7-11(17)12(18)8-5-6-10-14(19)20/h5,8-9,11-12,17-18H,1-4,6-7,10H2,(H,19,20)/b8-5-/t11-,12-/m1/s1
Calculated Properties
ALogP:
3.711 lipophilicity
TPSA:
77.76 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
3
Rotatable Bonds:
11
Ring Count:
0
(0 aromatic)
Chiral Centers:
2
Fsp³:
0.6429 fraction sp³ carbon
Database Information
Compound ID:
SCS-C004273
NPClassifier Pathway:
Fatty acids
NPClassifier Superclass:
Fatty Acids and Conjugates
NPClassifier Class:
Hydroxy fatty acids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.