SCS-C005050

marformycin C

Pathway: Amino acids and Peptides | Polyketides Superclass: Oligopeptides Class: Cyclic peptides | Depsipeptides

Chemical Structure

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Source Information

Streptomyces drozdowiczii (NA)

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

South China Sea

DOI: 10.1016/j.tet.2014.02.007 · Tetrahedron

Drug-likeness (Lipinski Ro5)

Molecular Weight

873.1 Da

Threshold ≤ 500

ALogP

-0.07

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

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

Chemical Properties

Molecular Formula:

C43H68N8O11

Molecular Weight:

873.0620 Da

SMILES:

CC[C@@H](C)[C@H](NC=O)C(=O)N[C@@H]1C(=O)N[C@H](Cc2ccc(OC)cc2)C(=O)N[C@H](C(C)C)C(=O)N2NC[C@@H](O)C[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]1C

InChIKey:

                        RXMDKFNPKLMBJB-YJKWTHAISA-N
                        
                    

InChI:

InChI=1S/C43H68N8O11/c1-12-25(8)34(44-21-52)39(56)49-35-26(9)62-43(60)36(24(6)7)50(10)41(58)31(17-22(2)3)47-38(55)32-19-28(53)20-45-51(32)42(59)33(23(4)5)48-37(54)30(46-40(35)57)18-27-13-15-29(61-11)16-14-27/h13-16,21-26,28,30-36,45,53H,12,17-20H2,1-11H3,(H,44,52)(H,46,57)(H,47,55)(H,48,54)(H,49,56)/t25-,26-,28+,30-,31+,32+,33-,34+,35+,36+/m1/s1

Calculated Properties

ALogP:

-0.066 lipophilicity

TPSA:

253.91 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (1 aromatic)

Chiral Centers:

Fsp³:

0.6744 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005050

NPClassifier Pathway:

Amino acids and Peptides Polyketides

NPClassifier Superclass:

Oligopeptides

NPClassifier Class:

Cyclic peptides Depsipeptides

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD24440

Biological Activity Data

No bioactivity data available for this compound.

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