SCS-C000340

sinulariapeptide D

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

Chemical Structure

Loading 3D structure...

3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.

Download: SDF SMILES

Source Information

Simplicillium sp. (soft coral-derived fungus)

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Hypocreales Family Cordycipitaceae Genus Simplicillium Species NA

South China Sea

DOI: 10.1016/j.phytochem.2018.06.014 · Phytochemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

411.5 Da

Threshold ≤ 500

ALogP

2.68

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C23H29N3O4

Molecular Weight:

411.5000 Da

SMILES:

CN[C@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccccc1C(=O)O

InChIKey:

                        UBDWLHPISVQREF-UXHICEINSA-N
                        
                    

InChI:

InChI=1S/C23H29N3O4/c1-15(2)13-20(22(28)25-18-12-8-7-11-17(18)23(29)30)26-21(27)19(24-3)14-16-9-5-4-6-10-16/h4-12,15,19-20,24H,13-14H2,1-3H3,(H,25,28)(H,26,27)(H,29,30)/t19-,20+/m1/s1

Calculated Properties

ALogP:

2.685 lipophilicity

TPSA:

107.53 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (2 aromatic)

Chiral Centers:

Fsp³:

0.3478 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000340

NPClassifier Pathway:

Amino acids and Peptides

NPClassifier Superclass:

Small peptides

NPClassifier Class:

Dipeptides Tripeptides

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

No bioactivity data available for this compound.

Back to Compounds