SCS-C004045

speradine D

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

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Chemical Structure

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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.

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Source Information

Aspergillus flavus (NA)

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

Xisha Islands

DOI: 10.1016/j.tet.2015.03.050 · Tetrahedron

Drug-likeness (Lipinski Ro5)

Molecular Weight

370.4 Da

Threshold ≤ 500

ALogP

0.77

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C20H22N2O5

Molecular Weight:

370.4050 Da

SMILES:

CC(=O)CC(=O)N1C(=O)[C@@H]2[C@@H](Cc3cccc4c3[C@@]2(O)C(=O)N4C)C1(C)C

InChIKey:

                        KKGFMAANSDFYDF-QROBEVECSA-N
                        
                    

InChI:

InChI=1S/C20H22N2O5/c1-10(23)8-14(24)22-17(25)16-12(19(22,2)3)9-11-6-5-7-13-15(11)20(16,27)18(26)21(13)4/h5-7,12,16,27H,8-9H2,1-4H3/t12-,16+,20+/m1/s1

Calculated Properties

ALogP:

0.766 lipophilicity

TPSA:

94.99 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (1 aromatic)

Chiral Centers:

Fsp³:

0.5000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004045

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 CMNPD: CMNPD25926

Biological Activity Data

No bioactivity data available for this compound.

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