SCS-C004260
xestospongiene Z10
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
529.1 Da
Threshold ≤ 500
ALogP
5.06
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
2 violations (MW, ALogP) — not drug-like by Ro5
Chemical Properties
Molecular Formula:
C17H21Br3O4
Molecular Weight:
529.0630 Da
SMILES:
COC(=O)CCC[C@H](O)/C(Br)=C/C=C/C(=O)CC/C=C(Br)/C=C\Br
InChIKey:
ICUVBWMMNCNNKR-VKNVXSNCSA-N
InChI:
InChI=1S/C17H21Br3O4/c1-24-17(23)10-4-9-16(22)15(20)8-3-7-14(21)6-2-5-13(19)11-12-18/h3,5,7-8,11-12,16,22H,2,4,6,9-10H2,1H3/b7-3+,12-11-,13-5-,15-8-/t16-/m0/s1
Calculated Properties
ALogP:
5.062 lipophilicity
TPSA:
63.60 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
4
Rotatable Bonds:
11
Ring Count:
0
(0 aromatic)
Chiral Centers:
1
Fsp³:
0.4118 fraction sp³ carbon
Database Information
Compound ID:
SCS-C004260
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.