SCS-C006145

JBIR-74

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

248.3 Da

Threshold ≤ 500

ALogP

0.41

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C12H16N4O2

Molecular Weight:

248.2860 Da

SMILES:

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

InChIKey:

                        NDEACPULNGPFLX-RVAOVDKHSA-N
                        
                    

InChI:

InChI=1S/C12H16N4O2/c1-3-7(2)10-12(18)15-9(11(17)16-10)4-8-5-13-6-14-8/h4-7,10H,3H2,1-2H3,(H,13,14)(H,15,18)(H,16,17)/b9-4-/t7-,10+/m0/s1

Calculated Properties

ALogP:

0.411 lipophilicity

TPSA:

86.88 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.4167 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006145

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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