SCS-C006354
2-methyl-3-hexyl-prodiginine
Pathway: Alkaloids
Superclass: Proline alkaloids
Class: Prodigiosins
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
Hahella chejuensis NBU794
(NA)
Kingdom
Pseudomonadati
Phylum
Pseudomonadota
Class
Gammaproteobacteria
Order
Oceanospirillales
Family
Hahellaceae
Genus
Hahella
Species
Hahella chejuensis
South China Sea
DOI:
10.3390/md20040269
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
337.5 Da
Threshold ≤ 500
ALogP
5.73
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C21H27N3O
Molecular Weight:
337.4670 Da
SMILES:
CCCCCCC1=C/C(=C\c2[nH]c(-c3ccc[nH]3)cc2OC)N=C1C
InChIKey:
BXXMQNCDPMEIHH-GHRIWEEISA-N
InChI:
InChI=1S/C21H27N3O/c1-4-5-6-7-9-16-12-17(23-15(16)2)13-20-21(25-3)14-19(24-20)18-10-8-11-22-18/h8,10-14,22,24H,4-7,9H2,1-3H3/b17-13+
Calculated Properties
ALogP:
5.731 lipophilicity
TPSA:
53.17 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
2
Rotatable Bonds:
8
Ring Count:
3
(2 aromatic)
Chiral Centers:
0
Fsp³:
0.3810 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006354
NPClassifier Pathway:
Alkaloids
NPClassifier Superclass:
Proline alkaloids
NPClassifier Class:
Prodigiosins
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.