SCS-C004277

mojavensin A

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

Chemical Structure

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Source Information

Bacillus mojavensis (NA)

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

Weizhou Island

DOI: 10.1038/ja.2012.19 · The Journal of Antibiotics

Drug-likeness (Lipinski Ro5)

Molecular Weight

1084.2 Da

Threshold ≤ 500

ALogP

-3.34

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:

C50H77N13O14

Molecular Weight:

1084.2430 Da

SMILES:

CCC(C)CCCCCCCCC1CC(=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](CCC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1

InChIKey:

                        CMYBONFRMPHHAP-OCQILOLVSA-N
                        
                    

InChI:

InChI=1S/C50H77N13O14/c1-3-27(2)11-8-6-4-5-7-9-12-29-22-43(70)57-33(23-39(52)66)46(73)59-32(21-28-14-16-30(64)17-15-28)45(72)61-35(25-41(54)68)47(74)58-31(18-19-38(51)65)50(77)63-20-10-13-37(63)49(76)62-36(26-42(55)69)48(75)60-34(24-40(53)67)44(71)56-29/h14-17,27,29,31-37,64H,3-13,18-26H2,1-2H3,(H2,51,65)(H2,52,66)(H2,53,67)(H2,54,68)(H2,55,69)(H,56,71)(H,57,70)(H,58,74)(H,59,73)(H,60,75)(H,61,72)(H,62,76)/t27?,29?,31-,32+,33-,34-,35+,36+,37-/m0/s1

Calculated Properties

ALogP:

-3.343 lipophilicity

TPSA:

459.69 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (1 aromatic)

Chiral Centers:

Fsp³:

0.6200 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004277

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: CMNPD21884

Biological Activity Data

No bioactivity data available for this compound.

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