SCS-C001198
pepticinnamin L
Pathway: Amino acids and Peptides
Superclass: Oligopeptides
Class: Cyclic peptides
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
Streptomyces sp. PKU-MA01144 mutant
(bacterium)
Kingdom
Bacillati
Phylum
Actinomycetota
Class
Actinomycetes
Order
Kitasatosporales
Family
Streptomycetaceae
Genus
Streptomyces
Species
NA
Beibu Gulf
DOI:
10.1021/acs.joc.0c01113
· Chem
Drug-likeness (Lipinski Ro5)
Molecular Weight
735.9 Da
Threshold ≤ 500
ALogP
3.77
Threshold ≤ 5
H-Bond Donors
4
Threshold ≤ 5
H-Bond Acceptors
7
Threshold ≤ 10
1 violation (MW) — borderline drug-like
Chemical Properties
Molecular Formula:
C42H49N5O7
Molecular Weight:
735.8820 Da
SMILES:
CC/C=C\C=C/C=C\c1ccccc1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N(C)[C@@H](C)OC[C@H]1NC(=O)CNC1=O
InChIKey:
SPXLVYBOIMSLKP-BLFWVTHWSA-N
InChI:
InChI=1S/C42H49N5O7/c1-5-6-7-8-9-13-18-32-19-14-15-20-34(32)39(50)45-35(25-31-21-23-33(48)24-22-31)41(52)47(4)37(26-30-16-11-10-12-17-30)42(53)46(3)29(2)54-28-36-40(51)43-27-38(49)44-36/h6-24,29,35-37,48H,5,25-28H2,1-4H3,(H,43,51)(H,44,49)(H,45,50)/b7-6-,9-8-,18-13-/t29-,35+,36-,37+/m1/s1
Calculated Properties
ALogP:
3.774 lipophilicity
TPSA:
157.38 Ų polar surface area
H-Bond Donors:
4
H-Bond Acceptors:
7
Rotatable Bonds:
17
Ring Count:
4
(3 aromatic)
Chiral Centers:
4
Fsp³:
0.3095 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001198
NPClassifier Pathway:
Amino acids and Peptides
NPClassifier Superclass:
Oligopeptides
NPClassifier Class:
Cyclic peptides
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.