SCS-C003701

dichotomocej A

Pathway: Alkaloids Superclass: Peptide alkaloids Class: Simple amide alkaloids

Chemical Structure

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Source Information

Aspergillus cejpii (NA)

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

Sanya

DOI: 10.3390/md15110339 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

225.3 Da

Threshold ≤ 500

ALogP

2.03

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C13H23NO2

Molecular Weight:

225.3320 Da

SMILES:

C/C=C/C=C(/C)C(=O)N[C@H](CO)CC(C)C

InChIKey:

                        BITFKLCIIJKNRC-SEZUGVTOSA-N
                        
                    

InChI:

InChI=1S/C13H23NO2/c1-5-6-7-11(4)13(16)14-12(9-15)8-10(2)3/h5-7,10,12,15H,8-9H2,1-4H3,(H,14,16)/b6-5+,11-7-/t12-/m0/s1

Calculated Properties

ALogP:

2.032 lipophilicity

TPSA:

49.33 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

0 (0 aromatic)

Chiral Centers:

Fsp³:

0.6154 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003701

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

Peptide alkaloids

NPClassifier Class:

Simple amide alkaloids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD28799

Biological Activity Data

No bioactivity data available for this compound.

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