SCS-C001926
Ageleste C
Pathway: Alkaloids
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
Agelas sp.
(NA)
Kingdom
Metazoa
Phylum
Porifera
Class
Demospongiae
Order
Agelasida
Family
Agelasidae
Genus
Agelas
Species
NA
Yongxing Island
DOI:
10.1016/j.tet.2017.03.078
· Tetrahedron
Drug-likeness (Lipinski Ro5)
Molecular Weight
574.2 Da
Threshold ≤ 500
ALogP
1.85
Threshold ≤ 5
H-Bond Donors
4
Threshold ≤ 5
H-Bond Acceptors
6
Threshold ≤ 10
1 violation (MW) — borderline drug-like
Chemical Properties
Molecular Formula:
C20H22Br2N4O6
Molecular Weight:
574.2260 Da
SMILES:
COC(=O)[C@@H]1[C@@H](CNC(=O)c2cc(Br)c[nH]2)[C@H](CNC(=O)c2cc(Br)c[nH]2)[C@H]1C(=O)OC
InChIKey:
CEAUYVMKMXJWKV-YXAMBPQSSA-N
InChI:
InChI=1S/C20H22Br2N4O6/c1-31-19(29)15-11(7-25-17(27)13-3-9(21)5-23-13)12(16(15)20(30)32-2)8-26-18(28)14-4-10(22)6-24-14/h3-6,11-12,15-16,23-24H,7-8H2,1-2H3,(H,25,27)(H,26,28)/t11-,12-,15+,16+/m0/s1
Calculated Properties
ALogP:
1.852 lipophilicity
TPSA:
142.38 Ų polar surface area
H-Bond Donors:
4
H-Bond Acceptors:
6
Rotatable Bonds:
8
Ring Count:
3
(2 aromatic)
Chiral Centers:
4
Fsp³:
0.4000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001926
NPClassifier Pathway:
Alkaloids
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.