SCS-C000846

TMC-120C

Pathway: Alkaloids Superclass: Nicotinic acid alkaloids Class: Pyridine alkaloids

Chemical Structure

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Source Information

Aspergillus insuetus SD-512 (deep-sea fungus)

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

South China Sea · -1331m

DOI: 10.1002/cbdv.202100512 · Chemistry & Biodiversity

Drug-likeness (Lipinski Ro5)

Molecular Weight

257.3 Da

Threshold ≤ 500

ALogP

2.46

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H15NO3

Molecular Weight:

257.2890 Da

SMILES:

Cc1cc2ccc3c(c2cn1)O[C@@](O)(C(C)C)C3=O

InChIKey:

                        CYCJFMKXQPLWCL-HNNXBMFYSA-N
                        
                    

InChI:

InChI=1S/C15H15NO3/c1-8(2)15(18)14(17)11-5-4-10-6-9(3)16-7-12(10)13(11)19-15/h4-8,18H,1-3H3/t15-/m0/s1

Calculated Properties

ALogP:

2.463 lipophilicity

TPSA:

59.42 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (2 aromatic)

Chiral Centers:

Fsp³:

0.3333 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000846

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

Nicotinic acid alkaloids

NPClassifier Class:

Pyridine 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
Neuroprotective / Neuromodulatory	—	PTZ-induced seizures in larval zebrafish	— Structured numeric value is not available in this record; see the primary reference.	10.1002/cbdv.202100512 Chemistry & Biodiversity

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