SCS-C000341

sinulariapeptide E

Pathway: Alkaloids | Amino acids and Peptides Superclass: Peptide alkaloids Class: Simple diketopiperazine alkaloids

Chemical Structure

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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

290.4 Da

Threshold ≤ 500

ALogP

0.57

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C16H22N2O3

Molecular Weight:

290.3600 Da

SMILES:

C[C@H]([C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C1=O)[C@@H](C)O

InChIKey:

                        INKLEHBIDANLJD-UNJBNNCHSA-N
                        
                    

InChI:

InChI=1S/C16H22N2O3/c1-10(11(2)19)14-16(21)18(3)13(15(20)17-14)9-12-7-5-4-6-8-12/h4-8,10-11,13-14,19H,9H2,1-3H3,(H,17,20)/t10-,11+,13+,14-/m0/s1

Calculated Properties

ALogP:

0.571 lipophilicity

TPSA:

69.64 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-C000341

NPClassifier Pathway:

Alkaloids Amino acids and Peptides

NPClassifier Superclass:

Peptide alkaloids

NPClassifier Class:

Simple diketopiperazine alkaloids

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.

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