SCS-C004741

dichotocejpin C

Pathway: Alkaloids Superclass: Anthranilic acid alkaloids Class: Quinazoline 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

South China Sea

DOI: 10.3390/md14090164 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

262.3 Da

Threshold ≤ 500

ALogP

-0.90

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C13H14N2O4

Molecular Weight:

262.2650 Da

SMILES:

CN1C(=O)[C@]2(O)Cc3ccccc3N2C(=O)[C@H]1CO

InChIKey:

                        FHJQHCKBAXMQOE-ZWNOBZJWSA-N
                        
                    

InChI:

InChI=1S/C13H14N2O4/c1-14-10(7-16)11(17)15-9-5-3-2-4-8(9)6-13(15,19)12(14)18/h2-5,10,16,19H,6-7H2,1H3/t10-,13-/m1/s1

Calculated Properties

ALogP:

-0.903 lipophilicity

TPSA:

81.08 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (1 aromatic)

Chiral Centers:

Fsp³:

0.3846 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004741

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

Anthranilic acid alkaloids

NPClassifier Class:

Quinazoline alkaloids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD27406

Biological Activity Data

No bioactivity data available for this compound.

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