SCS-C004976
1-[[(1S,2S,5S,6S,9S)-9,11,11-trimethyl-3-oxo-2-tricyclo[4.3.2.01,5]undecanyl]methyl]-7,9-dihydropurine-6,8-dione
Pathway: Terpenoids
Superclass: Pseudoalkaloids
Class: Purine alkaloids
Chemical Structure
![Structure of 1-[[(1S,2S,5S,6S,9S)-9,11,11-trimethyl-3-oxo-2-tricyclo[4.3.2.01,5]undecanyl]methyl]-7,9-dihydropurine-6,8-dione](/scsmarinenp/static/images/structures/SCS-C004976.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
Subergorgia suberosa
(gorgonian)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Subergorgiidae
Genus
Subergorgia
Species
Subergorgia suberosa
South China Sea
DOI:
10.1021/np0705110
· Journal of Natural Products
Drug-likeness (Lipinski Ro5)
Molecular Weight
370.5 Da
Threshold ≤ 500
ALogP
2.08
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C20H26N4O3
Molecular Weight:
370.4530 Da
SMILES:
C[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H](Cn4cnc5[nH]c(=O)[nH]c5c4=O)[C@@]13CC2(C)C
InChIKey:
AWGDSXSZEPCQQP-BWZXQIPNSA-N
InChI:
InChI=1S/C20H26N4O3/c1-10-4-5-11-12-6-14(25)13(20(10,12)8-19(11,2)3)7-24-9-21-16-15(17(24)26)22-18(27)23-16/h9-13H,4-8H2,1-3H3,(H2,22,23,27)/t10-,11-,12-,13-,20-/m0/s1
Calculated Properties
ALogP:
2.080 lipophilicity
TPSA:
100.61 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
5
Rotatable Bonds:
2
Ring Count:
5
(2 aromatic)
Chiral Centers:
5
Fsp³:
0.7000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C004976
NPClassifier Pathway:
Terpenoids
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.