SCS-C000586
subereamolline C
Pathway: Alkaloids
Superclass: Ornithine alkaloids
Class: Polyamines
Chemical Structure
Loading 3D structure...
3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Fascaplysinopsis reticulata
(NA)
Kingdom
Metazoa
Phylum
Porifera
Class
Demospongiae
Order
Dictyoceratida
Family
Thorectidae
Genus
Fascaplysinopsis
Species
Fascaplysinopsis reticulata
Xisha Islands
DOI:
10.1038/s41598-019-38696-3
· Scientific Reports
Drug-likeness (Lipinski Ro5)
Molecular Weight
511.2 Da
Threshold ≤ 500
ALogP
1.66
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
7
Threshold ≤ 10
1 violation (MW) — borderline drug-like
Chemical Properties
Molecular Formula:
C16H21Br2N3O6
Molecular Weight:
511.1670 Da
SMILES:
COC(=O)NCCCCNC(=O)C1=NO[C@]2(C=C(Br)C(OC)=C(Br)[C@@H]2O)C1
InChIKey:
GDKYFVYJOABXKN-XJKSGUPXSA-N
InChI:
InChI=1S/C16H21Br2N3O6/c1-25-12-9(17)7-16(13(22)11(12)18)8-10(21-27-16)14(23)19-5-3-4-6-20-15(24)26-2/h7,13,22H,3-6,8H2,1-2H3,(H,19,23)(H,20,24)/t13-,16+/m0/s1
Calculated Properties
ALogP:
1.660 lipophilicity
TPSA:
118.48 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
7
Rotatable Bonds:
7
Ring Count:
2
(0 aromatic)
Chiral Centers:
2
Fsp³:
0.5625 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000586
NPClassifier Pathway:
Alkaloids
NPClassifier Superclass:
Ornithine alkaloids
NPClassifier Class:
Polyamines
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.