SCS-C004710
(E)-7-[12-(dimethylamino)-7-methyl-4-(methylamino)-3,5,11,13-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2(6),4,7,9,11-hexaen-3-yl]hept-5-enoic acid
Pathway: Alkaloids
Superclass: Pseudoalkaloids
Class: Purine alkaloids
Chemical Structure
![Structure of (E)-7-[12-(dimethylamino)-7-methyl-4-(methylamino)-3,5,11,13-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2(6),4,7,9,11-hexaen-3-yl]hept-5-enoic acid](/scsmarinenp/static/images/structures/SCS-C004710.png)
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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
Echinogorgia pseudosassapo
(NA)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Plexauridae
Genus
Echinogorgia
Species
Echinogorgia pseudosassapo
South China Sea
DOI:
10.1021/ol200234r
· Organic Letters
Drug-likeness (Lipinski Ro5)
Molecular Weight
382.5 Da
Threshold ≤ 500
ALogP
3.16
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
7
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C20H26N6O2
Molecular Weight:
382.4680 Da
SMILES:
CNc1nc2c(C)ccc3nc(N(C)C)nc-3c2n1C/C=C/CCCC(=O)O
InChIKey:
PMDGXSAZAHEGNW-SOFGYWHQSA-N
InChI:
InChI=1S/C20H26N6O2/c1-13-10-11-14-17(24-20(22-14)25(3)4)18-16(13)23-19(21-2)26(18)12-8-6-5-7-9-15(27)28/h6,8,10-11H,5,7,9,12H2,1-4H3,(H,21,23)(H,27,28)/b8-6+
Calculated Properties
ALogP:
3.158 lipophilicity
TPSA:
96.17 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
7
Rotatable Bonds:
8
Ring Count:
3
(1 aromatic)
Chiral Centers:
0
Fsp³:
0.4000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C004710
NPClassifier Pathway:
Alkaloids
NPClassifier Superclass:
Pseudoalkaloids
NPClassifier Class:
Purine alkaloids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.