SCS-C008176

nocardamine

Pathway: Amino acids and Peptides Superclass: Oligopeptides Class: Cyclic 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.

Download: SDF SMILES

Source Information

Streptomyces atratus SCSIO ZH16 (NA)

Original source name: Streptomyces atratus SCSIO ZH16 | S. atratus SCSIO ZH16

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

South China Sea · -3536 m

DOI: 10.1021/acssynbio.2c00362 · ACS Synthetic Biology

Drug-likeness (Lipinski Ro5)

Molecular Weight

600.7 Da

Threshold ≤ 500

ALogP

0.85

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

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

Chemical Properties

Molecular Formula:

C27H48N6O9

Molecular Weight:

600.7140 Da

SMILES:

O=C1CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN1

InChIKey:

                        NHKCCADZVLTPPO-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C27H48N6O9/c34-22-10-14-26(38)32(41)20-8-3-6-18-30-24(36)12-15-27(39)33(42)21-9-2-5-17-29-23(35)11-13-25(37)31(40)19-7-1-4-16-28-22/h40-42H,1-21H2,(H,28,34)(H,29,35)(H,30,36)

Calculated Properties

ALogP:

0.854 lipophilicity

TPSA:

208.92 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.7778 fraction sp³ carbon

Database Information

Compound ID:

SCS-C008176

NPClassifier Pathway:

Amino acids and Peptides

NPClassifier Superclass:

Oligopeptides

NPClassifier Class:

Cyclic peptides

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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