SCS-C001486

pepticinnamin Q

Pathway: Amino acids and 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.

Download: SDF SMILES

Source Information

Streptomyces sp. SCSIO 68065 (bacterium)

Kingdom Bacillati Phylum Actinomycetota Class Actinomycetes Order Kitasatosporales Family Streptomycetaceae Genus Streptomyces Species NA

South China Sea

DOI: 10.1021/acs.jnatprod.5c00991 · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

722.2 Da

Threshold ≤ 500

ALogP

4.74

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (MW) — borderline drug-like

Chemical Properties

Molecular Formula:

C38H44ClN3O9

Molecular Weight:

722.2350 Da

SMILES:

CCC[C@H]1O[C@H]1c1ccccc1/C=C/C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N(C)[C@@H](Cc1ccc(OC)c(O)c1Cl)C(=O)N(C)[C@@H](C)C(=O)O

InChIKey:

                        BPXSSJJFYXLWCL-IBAFYLELSA-N
                        
                    

InChI:

InChI=1S/C38H44ClN3O9/c1-6-9-31-35(51-31)27-11-8-7-10-24(27)15-19-32(44)40-28(20-23-12-16-26(43)17-13-23)36(46)42(4)29(37(47)41(3)22(2)38(48)49)21-25-14-18-30(50-5)34(45)33(25)39/h7-8,10-19,22,28-29,31,35,43,45H,6,9,20-21H2,1-5H3,(H,40,44)(H,48,49)/b19-15+/t22-,28-,29-,31+,35-/m0/s1

Calculated Properties

ALogP:

4.742 lipophilicity

TPSA:

169.24 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (3 aromatic)

Chiral Centers:

Fsp³:

0.3684 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001486

NPClassifier Pathway:

Amino acids and Peptides

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

No bioactivity data available for this compound.

Back to Compounds