SCS-C007183

asperorydine O

Pathway: Amino acids and Peptides

Chemical Structure

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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

358.4 Da

Threshold ≤ 500

ALogP

0.94

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C19H22N2O5

Molecular Weight:

358.3940 Da

SMILES:

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

InChIKey:

                        YZWMDGQSNMBXKK-DJJJIMSYSA-N
                        
                    

InChI:

InChI=1S/C19H22N2O5/c1-10(22)8-14(23)21-17(25)19(26)13(18(21,2)3)9-11-6-5-7-12(20-4)15(11)16(19)24/h5-7,13,20,26H,8-9H2,1-4H3/t13-,19-/m0/s1

Calculated Properties

ALogP:

0.941 lipophilicity

TPSA:

103.78 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (1 aromatic)

Chiral Centers:

Fsp³:

0.4737 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007183

NPClassifier Pathway:

Amino acids and Peptides

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

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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