SCS-C005332
tribenglthin A
Pathway: Amino acids and Peptides
Superclass: Small peptides
Class: Tripeptides
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
Bacillus subtilis
(NA)
Kingdom
Bacillati
Phylum
Bacillota
Class
Bacilli
Order
Caryophanales
Family
Bacillaceae
Genus
Bacillus
Species
Bacillus subtilis
Zhanjiang
DOI:
10.1016/j.tet.2017.07.007
· Tetrahedron
Drug-likeness (Lipinski Ro5)
Molecular Weight
882.8 Da
Threshold ≤ 500
ALogP
-1.55
Threshold ≤ 5
H-Bond Donors
13
Threshold ≤ 5
H-Bond Acceptors
17
Threshold ≤ 10
3 violations (MW, HBD, HBA) — not drug-like by Ro5
Chemical Properties
Molecular Formula:
C39H42N6O18
Molecular Weight:
882.7900 Da
SMILES:
C/C=C(\NC(=O)CNC(=O)c1cccc(O)c1O)C(=O)O[C@H](C)[C@H](NC(=O)CNC(=O)c1cccc(O)c1O)C(=O)O[C@H](C)[C@H](NC(=O)CNC(=O)c1cccc(O)c1O)C(=O)O
InChIKey:
PVVZJVCYKGHEJK-ADHBOQDSSA-N
InChI:
InChI=1S/C39H42N6O18/c1-4-22(43-26(49)14-40-34(55)19-8-5-11-23(46)31(19)52)38(60)62-18(3)30(45-28(51)16-42-36(57)21-10-7-13-25(48)33(21)54)39(61)63-17(2)29(37(58)59)44-27(50)15-41-35(56)20-9-6-12-24(47)32(20)53/h4-13,17-18,29-30,46-48,52-54H,14-16H2,1-3H3,(H,40,55)(H,41,56)(H,42,57)(H,43,49)(H,44,50)(H,45,51)(H,58,59)/b22-4-/t17-,18-,29+,30+/m1/s1
Calculated Properties
ALogP:
-1.552 lipophilicity
TPSA:
385.88 Ų polar surface area
H-Bond Donors:
13
H-Bond Acceptors:
17
Rotatable Bonds:
19
Ring Count:
3
(3 aromatic)
Chiral Centers:
4
Fsp³:
0.2564 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005332
NPClassifier Pathway:
Amino acids and Peptides
NPClassifier Superclass:
Small peptides
NPClassifier Class:
Tripeptides
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.