SCS-C002521
nuttingin A
Pathway: Alkaloids
Superclass: Pseudoalkaloids
Class: Purine 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
Melitodes squarnata
(Melitodes squarnata)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Plexauridae
Genus
Melitodes
Species
Melitodes squarnata
Sanya
Chemical Constituents of South China Sea Gorgonian Melitodes squarnata Nutting.
Drug-likeness (Lipinski Ro5)
Molecular Weight
468.6 Da
Threshold ≤ 500
ALogP
4.84
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
7
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C27H40N4O3
Molecular Weight:
468.6000 Da
SMILES:
C/C(=C\CC/C(C)=C/Cn1cnc2c1c(=O)n(C)c(=O)n2C)CC/C=C(\C)CC(=O)CC(C)C
InChIKey:
SNMBJCGYFMKJRR-YIZVWSOXSA-N
InChI:
InChI=1S/C27H40N4O3/c1-19(2)16-23(32)17-22(5)13-9-11-20(3)10-8-12-21(4)14-15-31-18-28-25-24(31)26(33)30(7)27(34)29(25)6/h10,13-14,18-19H,8-9,11-12,15-17H2,1-7H3/b20-10+,21-14+,22-13+
Calculated Properties
ALogP:
4.838 lipophilicity
TPSA:
78.89 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
7
Rotatable Bonds:
12
Ring Count:
2
(2 aromatic)
Chiral Centers:
0
Fsp³:
0.5556 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002521
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.