SCS-C003442

dichotomocej F

Pathway: Alkaloids Superclass: Tryptophan alkaloids Class: Carbazole alkaloids

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

Sanya Coral Reef

DOI: 10.3390/md16070229 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

380.4 Da

Threshold ≤ 500

ALogP

3.71

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C21H20N2O5

Molecular Weight:

380.4000 Da

SMILES:

COc1ccc(-c2c3[nH]c(=O)[nH]c3cc3cc(OC)c(OC)c(OC)c23)cc1

InChIKey:

                        JEPFPBHJUISTIM-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C21H20N2O5/c1-25-13-7-5-11(6-8-13)16-17-12(9-14-18(16)23-21(24)22-14)10-15(26-2)19(27-3)20(17)28-4/h5-10H,1-4H3,(H2,22,23,24)

Calculated Properties

ALogP:

3.711 lipophilicity

TPSA:

85.57 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (4 aromatic)

Chiral Centers:

Fsp³:

0.1905 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003442

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

Tryptophan alkaloids

NPClassifier Class:

Carbazole alkaloids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD30518

Biological Activity Data

No bioactivity data available for this compound.

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