SCS-C001489

pepticinnamin T

Pathway: Amino acids and Peptides

Chemical Structure

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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

706.2 Da

Threshold ≤ 500

ALogP

5.32

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

2 violations (MW, ALogP) — not drug-like by Ro5

Chemical Properties

Molecular Formula:

C38H44ClN3O8

Molecular Weight:

706.2360 Da

SMILES:

CCC/C=C\c1ccccc1/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:

                        ZPLHHAUHGHSJMJ-UMFIQLMSSA-N
                        
                    

InChI:

InChI=1S/C38H44ClN3O8/c1-6-7-8-11-26-12-9-10-13-27(26)17-21-33(44)40-30(22-25-14-18-29(43)19-15-25)36(46)42(4)31(37(47)41(3)24(2)38(48)49)23-28-16-20-32(50-5)35(45)34(28)39/h8-21,24,30-31,43,45H,6-7,22-23H2,1-5H3,(H,40,44)(H,48,49)/b11-8-,21-17+/t24-,30-,31-/m0/s1

Calculated Properties

ALogP:

5.315 lipophilicity

TPSA:

156.71 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (3 aromatic)

Chiral Centers:

Fsp³:

0.3158 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001489

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.

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