SCS-C006144

JBIR-75

Pathway: Alkaloids Superclass: Histidine alkaloids Class: Imidazole alkaloids

Chemical Structure

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Source Information

Aspergillus sp. SYPUF29 (coral-derived fungus)

Kingdom Fungi Phylum Ascomycota Class Eurotiomycetes Order Eurotiales Family Aspergillaceae Genus Aspergillus Species Aspergillus sp. SYPUF29

South China Sea

DOI: 10.3390/jof10090636 · Journal of Fungi

Drug-likeness (Lipinski Ro5)

Molecular Weight

234.3 Da

Threshold ≤ 500

ALogP

0.02

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C11H14N4O2

Molecular Weight:

234.2590 Da

SMILES:

CC(C)[C@H]1NC(=O)/C(=C/c2cnc[nH]2)NC1=O

InChIKey:

                        VFDJEJCELMPUBS-PTDYZRSTSA-N
                        
                    

InChI:

InChI=1S/C11H14N4O2/c1-6(2)9-11(17)14-8(10(16)15-9)3-7-4-12-5-13-7/h3-6,9H,1-2H3,(H,12,13)(H,14,17)(H,15,16)/b8-3-/t9-/m1/s1

Calculated Properties

ALogP:

0.021 lipophilicity

TPSA:

86.88 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.3636 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006144

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

Histidine alkaloids

NPClassifier Class:

Imidazole alkaloids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

Activity values are displayed only when a quantitative or clearly reported result is available. Tested organisms, cell lines and molecular targets are shown under Target / model.

Activity	Assay	Target / model	Result	Reference
Anti-inflammatory	IC50	NO production	< 23.63 μmol	10.3390/jof10090636 Journal of Fungi

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