SCS-C002653

terpeptin B

Pathway: Amino acids and Peptides Superclass: Small peptides Class: Tripeptides

Chemical Structure

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Source Information

Aspergillus sp. (coral-derived fungus)

Kingdom Fungi Phylum Ascomycota Class Eurotiomycetes Order Eurotiales Family Aspergillaceae Genus Aspergillus Species NA

Dongzhaigang

DOI: 10.1002/mrc.2341 · Magnetic Resonance in Chemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

496.7 Da

Threshold ≤ 500

ALogP

3.51

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C28H40N4O4

Molecular Weight:

496.6520 Da

SMILES:

CC(=O)N[C@H](C(=O)N(C)[C@H](C(=O)N/C=C\[C@]1(CC=C(C)C)C(=O)Nc2ccccc21)C(C)C)C(C)C

InChIKey:

                        RVCGZLLNFZYJTG-AUDVIQTNSA-N
                        
                    

InChI:

InChI=1S/C28H40N4O4/c1-17(2)13-14-28(21-11-9-10-12-22(21)31-27(28)36)15-16-29-25(34)24(19(5)6)32(8)26(35)23(18(3)4)30-20(7)33/h9-13,15-16,18-19,23-24H,14H2,1-8H3,(H,29,34)(H,30,33)(H,31,36)/b16-15-/t23-,24-,28-/m0/s1

Calculated Properties

ALogP:

3.506 lipophilicity

TPSA:

107.61 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.5000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002653

NPClassifier Pathway:

Amino acids and Peptides

NPClassifier Superclass:

Small peptides

NPClassifier Class:

Tripeptides

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD18565

Biological Activity Data

No bioactivity data available for this compound.

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