SCS-C001925
Ageleste B
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
560.2 Da
Threshold ≤ 500
ALogP
1.76
Threshold ≤ 5
H-Bond Donors
5
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
1 violation (MW) — borderline drug-like
Chemical Properties
Molecular Formula:
C19H20Br2N4O6
Molecular Weight:
560.1990 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)O
InChIKey:
RBYBYXUJKKDQCZ-UOVKNHIHSA-N
InChI:
InChI=1S/C19H20Br2N4O6/c1-31-19(30)15-11(7-25-17(27)13-3-9(21)5-23-13)10(14(15)18(28)29)6-24-16(26)12-2-8(20)4-22-12/h2-5,10-11,14-15,22-23H,6-7H2,1H3,(H,24,26)(H,25,27)(H,28,29)/t10-,11-,14+,15+/m0/s1
Calculated Properties
ALogP:
1.764 lipophilicity
TPSA:
153.38 Ų polar surface area
H-Bond Donors:
5
H-Bond Acceptors:
5
Rotatable Bonds:
8
Ring Count:
3
(2 aromatic)
Chiral Centers:
4
Fsp³:
0.3684 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001925
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.