SCS-C001199
pepticinnamin M
Pathway: Amino acids and Peptides
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
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
667.8 Da
Threshold ≤ 500
ALogP
5.93
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
7
Threshold ≤ 10
2 violations (MW, ALogP) — not drug-like by Ro5
Chemical Properties
Molecular Formula:
C39H45N3O7
Molecular Weight:
667.8030 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(=O)OC
InChIKey:
NLLVEIZVHPHEKS-ZKIWTJEWSA-N
InChI:
InChI=1S/C39H45N3O7/c1-6-7-8-9-10-14-19-31-20-15-16-21-33(31)36(44)40-34(26-30-22-24-32(43)25-23-30)37(45)42(4)35(27-29-17-12-11-13-18-29)38(46)41(3)28(2)49-39(47)48-5/h7-25,28,34-35,43H,6,26-27H2,1-5H3,(H,40,44)/b8-7-,10-9-,19-14-/t28-,34+,35+/m1/s1
Calculated Properties
ALogP:
5.926 lipophilicity
TPSA:
125.48 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
7
Rotatable Bonds:
15
Ring Count:
3
(3 aromatic)
Chiral Centers:
3
Fsp³:
0.2821 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001199
NPClassifier Pathway:
Amino acids and Peptides
NPClassifier Superclass:
N/A
NPClassifier Class:
N/A
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.