SCS-C003555

dichotomocej D

Pathway: Alkaloids Superclass: Tryptophan 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

DOI: 10.3390/md15110339 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

382.5 Da

Threshold ≤ 500

ALogP

4.31

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C23H30N2O3

Molecular Weight:

382.5040 Da

SMILES:

C/C=C/C=C(/C)C(=O)N[C@H](COC(=O)Cc1c[nH]c2ccccc12)CC(C)C

InChIKey:

                        XAFLMOKLZWDATP-XQMNPTEPSA-N
                        
                    

InChI:

InChI=1S/C23H30N2O3/c1-5-6-9-17(4)23(27)25-19(12-16(2)3)15-28-22(26)13-18-14-24-21-11-8-7-10-20(18)21/h5-11,14,16,19,24H,12-13,15H2,1-4H3,(H,25,27)/b6-5+,17-9-/t19-/m0/s1

Calculated Properties

ALogP:

4.307 lipophilicity

TPSA:

71.19 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (2 aromatic)

Chiral Centers:

Fsp³:

0.3913 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003555

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

Tryptophan alkaloids

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD28802

Biological Activity Data

No bioactivity data available for this compound.

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