SCS-C004247

iso-C16 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

1098.3 Da

Threshold ≤ 500

ALogP

-2.95

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:

C51H79N13O14

Molecular Weight:

1098.2700 Da

SMILES:

CC(C)CCCCCCCCCCC1CC(=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:

                        QTPRMJPCOGYGDC-VPXFXMGISA-N
                        
                    

InChI:

InChI=1S/C51H79N13O14/c1-28(2)12-9-7-5-3-4-6-8-10-13-30-23-44(71)58-34(24-40(53)67)47(74)60-33(22-29-15-17-31(65)18-16-29)46(73)62-36(26-42(55)69)48(75)59-32(19-20-39(52)66)51(78)64-21-11-14-38(64)50(77)63-37(27-43(56)70)49(76)61-35(25-41(54)68)45(72)57-30/h15-18,28,30,32-38,65H,3-14,19-27H2,1-2H3,(H2,52,66)(H2,53,67)(H2,54,68)(H2,55,69)(H2,56,70)(H,57,72)(H,58,71)(H,59,75)(H,60,74)(H,61,76)(H,62,73)(H,63,77)/t30?,32-,33+,34+,35+,36-,37+,38+/m1/s1

Calculated Properties

ALogP:

-2.953 lipophilicity

TPSA:

459.69 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (1 aromatic)

Chiral Centers:

Fsp³:

0.6275 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004247

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: CMNPD24386

Biological Activity Data

No bioactivity data available for this compound.

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