SCS-C003317

quinomycin G

Pathway: Alkaloids | Amino acids and Peptides Superclass: Tetramate alkaloids | Peptide alkaloids Class: Pyrazine and Piperazine alkaloids

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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.

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Source Information

Streptomyces sp. (bacterium)

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

Lingshui

DOI: 10.3390/md13116947 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

1101.3 Da

Threshold ≤ 500

ALogP

1.31

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

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

Chemical Properties

Molecular Formula:

C51H64N12O12S2

Molecular Weight:

1101.2790 Da

SMILES:

C=C(NC(=O)c1cnc2ccccc2n1)C(=O)N[C@@H](C)C(=O)N(C)[C@H]1CSC(SC)[C@@H](C(=O)N(C)[C@H](C(=O)O)C(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@H](NC(=O)c2cnc3ccccc3n2)COC(=O)[C@H](C(C)C)N(C)C1=O

InChIKey:

                        ADNJLVHPFULEDD-DBFOERGLSA-N
                        
                    

InChI:

InChI=1S/C51H64N12O12S2/c1-25(2)38(49(72)73)61(9)48(71)40-51(76-12)77-24-37(60(8)45(68)28(6)55-41(64)27(5)54-42(65)34-21-52-30-17-13-15-19-32(30)57-34)47(70)62(10)39(26(3)4)50(74)75-23-36(44(67)56-29(7)46(69)63(40)11)59-43(66)35-22-53-31-18-14-16-20-33(31)58-35/h13-22,25-26,28-29,36-40,51H,5,23-24H2,1-4,6-12H3,(H,54,65)(H,55,64)(H,56,67)(H,59,66)(H,72,73)/t28-,29-,36+,37-,38-,39-,40+,51?/m0/s1

Calculated Properties

ALogP:

1.308 lipophilicity

TPSA:

312.80 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

5 (4 aromatic)

Chiral Centers:

Fsp³:

0.4510 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003317

NPClassifier Pathway:

Alkaloids Amino acids and Peptides

NPClassifier Superclass:

Tetramate alkaloids Peptide alkaloids

NPClassifier Class:

Pyrazine and Piperazine alkaloids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD25782

Biological Activity Data

No bioactivity data available for this compound.

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