SCS-C000249

pseudellone D

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

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Chemical Structure

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Source Information

Pseudallescheria ellipsoidea (soft coral-derived fungus)

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Microascales Family Microascaceae Genus Pseudallescheria Species Pseudallescheria ellipsoidea

South China Sea

DOI: 10.3390/molecules21040442 · Molecules

Drug-likeness (Lipinski Ro5)

Molecular Weight

303.4 Da

Threshold ≤ 500

ALogP

1.40

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H17N3O2S

Molecular Weight:

303.4000 Da

SMILES:

CS[C@@]1(Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC1=O

InChIKey:

                        QPRWHEUQOMQXFW-BJOHPYRUSA-N
                        
                    

InChI:

InChI=1S/C15H17N3O2S/c1-9-13(19)18-15(21-2,14(20)17-9)7-10-8-16-12-6-4-3-5-11(10)12/h3-6,8-9,16H,7H2,1-2H3,(H,17,20)(H,18,19)/t9-,15+/m0/s1

Calculated Properties

ALogP:

1.404 lipophilicity

TPSA:

73.99 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (2 aromatic)

Chiral Centers:

Fsp³:

0.3333 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000249

NPClassifier Pathway:

Alkaloids Amino acids and Peptides

NPClassifier Superclass:

Peptide alkaloids

NPClassifier Class:

Other indole 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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