SCS-C004233

anteiso-C17 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

1112.3 Da

Threshold ≤ 500

ALogP

-2.56

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:

C52H81N13O14

Molecular Weight:

1112.2970 Da

SMILES:

CCC(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:

                        XKKADACNPRYILN-JGGCOJTKSA-N
                        
                    

InChI:

InChI=1S/C52H81N13O14/c1-3-29(2)13-10-8-6-4-5-7-9-11-14-31-24-45(72)59-35(25-41(54)68)48(75)61-34(23-30-16-18-32(66)19-17-30)47(74)63-37(27-43(56)70)49(76)60-33(20-21-40(53)67)52(79)65-22-12-15-39(65)51(78)64-38(28-44(57)71)50(77)62-36(26-42(55)69)46(73)58-31/h16-19,29,31,33-39,66H,3-15,20-28H2,1-2H3,(H2,53,67)(H2,54,68)(H2,55,69)(H2,56,70)(H2,57,71)(H,58,73)(H,59,72)(H,60,76)(H,61,75)(H,62,77)(H,63,74)(H,64,78)/t29?,31?,33-,34+,35+,36+,37-,38+,39+/m1/s1

Calculated Properties

ALogP:

-2.563 lipophilicity

TPSA:

459.69 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (1 aromatic)

Chiral Centers:

Fsp³:

0.6346 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004233

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: CMNPD24387

Biological Activity Data

No bioactivity data available for this compound.

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