SCS-C002812

pallidin

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

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

Rhaphoxya pallida (NA)

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Bubarida Family Dictyonellidae Genus Rhaphoxya Species Rhaphoxya pallida

Hainan Island

DOI: 10.1021/np9600917 · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

371.4 Da

Threshold ≤ 500

ALogP

2.52

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C20H25N3O4

Molecular Weight:

371.4370 Da

SMILES:

CCC(C)[C@H]1NC(=O)[C@@H](CCCc2cn(C(=O)O)c3ccccc23)NC1=O

InChIKey:

                        RPOAITLDEGVXBM-VUOSCMKMSA-N
                        
                    

InChI:

InChI=1S/C20H25N3O4/c1-3-12(2)17-19(25)21-15(18(24)22-17)9-6-7-13-11-23(20(26)27)16-10-5-4-8-14(13)16/h4-5,8,10-12,15,17H,3,6-7,9H2,1-2H3,(H,21,25)(H,22,24)(H,26,27)/t12?,15-,17-/m1/s1

Calculated Properties

ALogP:

2.519 lipophilicity

TPSA:

100.43 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (2 aromatic)

Chiral Centers:

Fsp³:

0.4500 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002812

NPClassifier Pathway:

Amino acids and Peptides

NPClassifier Superclass:

Small peptides

NPClassifier Class:

Dipeptides

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD8171

Biological Activity Data

No bioactivity data available for this compound.

Back to Compounds