SCS-C004653

marformycin D

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

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 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

887.1 Da

Threshold ≤ 500

ALogP

0.32

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:

C44H70N8O11

Molecular Weight:

887.0890 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@@H](C)CC)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:

                        VWDLVQAYWYDQTI-KNOURTHNSA-N
                        
                    

InChI:

InChI=1S/C44H70N8O11/c1-12-25(7)34(45-22-53)40(57)50-36-27(9)63-44(61)37(24(5)6)51(10)42(59)32(18-23(3)4)48-39(56)33-20-29(54)21-46-52(33)43(60)35(26(8)13-2)49-38(55)31(47-41(36)58)19-28-14-16-30(62-11)17-15-28/h14-17,22-27,29,31-37,46,54H,12-13,18-21H2,1-11H3,(H,45,53)(H,47,58)(H,48,56)(H,49,55)(H,50,57)/t25-,26+,27-,29+,31-,32+,33+,34+,35-,36+,37+/m1/s1

Calculated Properties

ALogP:

0.325 lipophilicity

TPSA:

253.91 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (1 aromatic)

Chiral Centers:

Fsp³:

0.6818 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004653

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: CMNPD24441

Biological Activity Data

No bioactivity data available for this compound.

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