SCS-C004574

dichotocejpin B

Pathway: Alkaloids | Amino acids and Peptides

Chemical Structure

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Source Information

Aspergillus cejpii (NA)

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

South China Sea

DOI: 10.3390/md14090164 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

304.3 Da

Threshold ≤ 500

ALogP

-0.31

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H16N2O5

Molecular Weight:

304.3020 Da

SMILES:

C=C1C(=O)N2[C@H]3C(=CC=C[C@@H]3OC(C)=O)C[C@@]2(O)C(=O)N1C

InChIKey:

                        NRCIYWRYSKBDSB-SLEUVZQESA-N
                        
                    

InChI:

InChI=1S/C15H16N2O5/c1-8-13(19)17-12-10(5-4-6-11(12)22-9(2)18)7-15(17,21)14(20)16(8)3/h4-6,11-12,21H,1,7H2,2-3H3/t11-,12-,15+/m0/s1

Calculated Properties

ALogP:

-0.310 lipophilicity

TPSA:

87.15 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.4000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004574

NPClassifier Pathway:

Alkaloids 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 CMNPD: CMNPD27405

Biological Activity Data

No bioactivity data available for this compound.

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