SCS-C004672

marformycin B

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

Chemical Structure

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Download: SDF SMILES

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

871.1 Da

Threshold ≤ 500

ALogP

1.35

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:

C44H70N8O10

Molecular Weight:

871.0900 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)N2NCCC[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:

                        HXFWPNXPSPZSFJ-KFUBJHMNSA-N
                        
                    

InChI:

InChI=1S/C44H70N8O10/c1-12-26(7)34(45-23-53)40(56)50-36-28(9)62-44(60)37(25(5)6)51(10)42(58)32(21-24(3)4)48-39(55)33-15-14-20-46-52(33)43(59)35(27(8)13-2)49-38(54)31(47-41(36)57)22-29-16-18-30(61-11)19-17-29/h16-19,23-28,31-37,46H,12-15,20-22H2,1-11H3,(H,45,53)(H,47,57)(H,48,55)(H,49,54)(H,50,56)/t26-,27+,28-,31-,32+,33+,34+,35-,36+,37+/m1/s1

Calculated Properties

ALogP:

1.354 lipophilicity

TPSA:

233.68 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-C004672

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: CMNPD24439

Biological Activity Data

No bioactivity data available for this compound.

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