SCS-C000353

penilumamide D

Pathway: Alkaloids Superclass: Pseudoalkaloids Class: pteridine alkaloids

Chemical Structure

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Source Information

Aspergillus sp. (coral-derived fungus)

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

South China Sea

DOI: 10.1021/np5001686 · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

425.4 Da

Threshold ≤ 500

ALogP

-1.12

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C19H19N7O5

Molecular Weight:

425.4000 Da

SMILES:

C[C@H](NC(=O)c1cnc2c(n1)c(=O)n(C)c(=O)n2C)C(=O)Nc1ccccc1C(N)=O

InChIKey:

                        IQOHPUBEUCHHAI-VIFPVBQESA-N
                        
                    

InChI:

InChI=1S/C19H19N7O5/c1-9(16(28)24-11-7-5-4-6-10(11)14(20)27)22-17(29)12-8-21-15-13(23-12)18(30)26(3)19(31)25(15)2/h4-9H,1-3H3,(H2,20,27)(H,22,29)(H,24,28)/t9-/m0/s1

Calculated Properties

ALogP:

-1.117 lipophilicity

TPSA:

171.07 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (3 aromatic)

Chiral Centers:

Fsp³:

0.2105 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000353

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

Pseudoalkaloids

NPClassifier Class:

pteridine alkaloids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

No bioactivity data available for this compound.

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