SCS-C003705

dichocerazine B

Pathway: Alkaloids | Amino acids and Peptides Superclass: Peptide alkaloids Class: Thiodiketopiperazine alkaloids

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.

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

430.5 Da

Threshold ≤ 500

ALogP

-1.03

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C17H22N2O7S2

Molecular Weight:

430.5040 Da

SMILES:

CS[C@]1(CO)C(=O)N2[C@H]3[C@H](OC(C)=O)C(=O)C=C[C@@]3(O)C[C@@]2(SC)C(=O)N1C

InChIKey:

                        UDENPRNEBPZXPX-QMWOBKFGSA-N
                        
                    

InChI:

InChI=1S/C17H22N2O7S2/c1-9(21)26-11-10(22)5-6-15(25)7-16(27-3)13(23)18(2)17(8-20,28-4)14(24)19(16)12(11)15/h5-6,11-12,20,25H,7-8H2,1-4H3/t11-,12+,15-,16-,17-/m1/s1

Calculated Properties

ALogP:

-1.028 lipophilicity

TPSA:

124.45 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.6471 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003705

NPClassifier Pathway:

Alkaloids Amino acids and Peptides

NPClassifier Superclass:

Peptide alkaloids

NPClassifier Class:

Thiodiketopiperazine alkaloids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD28805

Biological Activity Data

No bioactivity data available for this compound.

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