SCS-C004823

bacillopeptin B1

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

Chemical Structure

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Source Information

Bacillus amyloliquefaciens (NA)

Kingdom Bacillati Phylum Bacillota Class Bacilli Order Caryophanales Family Bacillaceae Genus Bacillus Species Bacillus amyloliquefaciens

South China Sea

DOI: 10.1038/ja.2013.89 · The Journal of Antibiotics

Drug-likeness (Lipinski Ro5)

Molecular Weight

1035.2 Da

Threshold ≤ 500

ALogP

-3.49

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:

C47H74N10O16

Molecular Weight:

1035.1630 Da

SMILES:

CCCCCCCCCCCCC1CC(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](CO)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H]([C@H](C)O)C(=O)N1

InChIKey:

                        UCDGUELTMAXEGK-CGYQQBKFSA-N
                        
                    

InChI:

InChI=1S/C47H74N10O16/c1-3-4-5-6-7-8-9-10-11-12-13-28-21-38(64)51-32(22-36(48)62)43(69)53-31(20-27-14-16-29(61)17-15-27)42(68)54-33(23-37(49)63)44(70)56-34(24-58)45(71)52-30(18-19-39(65)66)41(67)55-35(25-59)46(72)57-40(26(2)60)47(73)50-28/h14-17,26,28,30-35,40,58-61H,3-13,18-25H2,1-2H3,(H2,48,62)(H2,49,63)(H,50,73)(H,51,64)(H,52,71)(H,53,69)(H,54,68)(H,55,67)(H,56,70)(H,57,72)(H,65,66)/t26-,28?,30+,31-,32+,33-,34+,35-,40+/m0/s1

Calculated Properties

ALogP:

-3.491 lipophilicity

TPSA:

437.20 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.6383 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004823

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 CMNPD: CMNPD24382

Biological Activity Data

No bioactivity data available for this compound.

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