SCS-C007184

asperorydine P

Pathway: Alkaloids | Amino acids and Peptides Superclass: Tetramate alkaloids Class: Cyclopiazonic acid-tpye tetramate alkaloids

Back to List

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

Aspergillus flavus (NA)

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

Dongsha Atoll · 1781 m · 117.062°E, 20.077°N

DOI: 10.1016/j.fitote.2021.104839 · Fitoterapia

Drug-likeness (Lipinski Ro5)

Molecular Weight

258.3 Da

Threshold ≤ 500

ALogP

1.61

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H18N2O2

Molecular Weight:

258.3210 Da

SMILES:

CNc1cccc2c1C(=O)[C@@H]1C(=O)NC(C)(C)[C@@H]1C2

InChIKey:

                        JXLPCPICBBTCHE-BXKDBHETSA-N
                        
                    

InChI:

InChI=1S/C15H18N2O2/c1-15(2)9-7-8-5-4-6-10(16-3)11(8)13(18)12(9)14(19)17-15/h4-6,9,12,16H,7H2,1-3H3,(H,17,19)/t9-,12-/m1/s1

Calculated Properties

ALogP:

1.608 lipophilicity

TPSA:

58.20 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (1 aromatic)

Chiral Centers:

Fsp³:

0.4667 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007184

NPClassifier Pathway:

Alkaloids Amino acids and Peptides

NPClassifier Superclass:

Tetramate alkaloids

NPClassifier Class:

Cyclopiazonic acid-tpye tetramate 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.

Back to Compounds