SCS-C004309

iso-C14 mojavensin

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: 10.1007/s12010-014-0879-1 · Appl. Biochem. Biotechnol

Drug-likeness (Lipinski Ro5)

Molecular Weight

1070.2 Da

Threshold ≤ 500

ALogP

-3.73

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:

C49H75N13O14

Molecular Weight:

1070.2160 Da

SMILES:

CC(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:

                        VNAOEEPVUZZXLH-IFRIKFKTSA-N
                        
                    

InChI:

InChI=1S/C49H75N13O14/c1-26(2)10-7-5-3-4-6-8-11-28-21-42(69)56-32(22-38(51)65)45(72)58-31(20-27-13-15-29(63)16-14-27)44(71)60-34(24-40(53)67)46(73)57-30(17-18-37(50)64)49(76)62-19-9-12-36(62)48(75)61-35(25-41(54)68)47(74)59-33(23-39(52)66)43(70)55-28/h13-16,26,28,30-36,63H,3-12,17-25H2,1-2H3,(H2,50,64)(H2,51,65)(H2,52,66)(H2,53,67)(H2,54,68)(H,55,70)(H,56,69)(H,57,73)(H,58,72)(H,59,74)(H,60,71)(H,61,75)/t28?,30-,31+,32+,33+,34-,35+,36+/m1/s1

Calculated Properties

ALogP:

-3.733 lipophilicity

TPSA:

459.69 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (1 aromatic)

Chiral Centers:

Fsp³:

0.6122 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004309

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: CMNPD24385

Biological Activity Data

No bioactivity data available for this compound.

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