SCS-C003607

dichotomocej B

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

Chemical Structure

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Download: SDF SMILES

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

239.4 Da

Threshold ≤ 500

ALogP

2.42

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C14H25NO2

Molecular Weight:

239.3590 Da

SMILES:

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

InChIKey:

                        UIQVERVYMJRCAG-CXTOUNGCSA-N
                        
                    

InChI:

InChI=1S/C14H25NO2/c1-5-7-8-12(4)14(17)15-13(10-16)9-11(3)6-2/h5,7-8,11,13,16H,6,9-10H2,1-4H3,(H,15,17)/b7-5+,12-8-/t11-,13+/m1/s1

Calculated Properties

ALogP:

2.422 lipophilicity

TPSA:

49.33 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

0 (0 aromatic)

Chiral Centers:

Fsp³:

0.6429 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003607

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: CMNPD28800

Biological Activity Data

No bioactivity data available for this compound.

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