SCS-C003443

dichotomocej E

Pathway: Alkaloids Superclass: Tyrosine alkaloids Class: Isoquinoline 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

438.5 Da

Threshold ≤ 500

ALogP

3.48

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C24H26N2O6

Molecular Weight:

438.4800 Da

SMILES:

COC(=O)c1cnc(Cc2cc(OC)c(OC)c(OC)c2)c(Cc2ccc(OC)cc2)n1

InChIKey:

                        UGWFTBAQGBWWLR-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C24H26N2O6/c1-28-17-8-6-15(7-9-17)10-19-18(25-14-20(26-19)24(27)32-5)11-16-12-21(29-2)23(31-4)22(13-16)30-3/h6-9,12-14H,10-11H2,1-5H3

Calculated Properties

ALogP:

3.479 lipophilicity

TPSA:

89.00 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (3 aromatic)

Chiral Centers:

Fsp³:

0.2917 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003443

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

Tyrosine alkaloids

NPClassifier Class:

Isoquinoline alkaloids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD30517

Biological Activity Data

No bioactivity data available for this compound.

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