SCS-C002456

N-acyltryptamine

Pathway: Alkaloids Superclass: Tryptophan alkaloids Class: Simple indole alkaloids

Chemical Structure

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Download: SDF SMILES

Source Information

Aspergillus spelaeus (NA)

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

South China Sea · 21.573° N, 109.767° E

DOI: 10.3390/md23060251 · Marine Drugs

Eupenicillium sp. DX-SER3 (Eupenicillium)

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

South China Sea

Journal of Tropical Oceanography, 2019, 38(2), 43-47.

Drug-likeness (Lipinski Ro5)

Molecular Weight

202.3 Da

Threshold ≤ 500

ALogP

1.85

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C12H14N2O

Molecular Weight:

202.2570 Da

SMILES:

CC(=O)NCCc1c[nH]c2ccccc12

InChIKey:

                        NVUGEQAEQJTCIX-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C12H14N2O/c1-9(15)13-7-6-10-8-14-12-5-3-2-4-11(10)12/h2-5,8,14H,6-7H2,1H3,(H,13,15)

Calculated Properties

ALogP:

1.847 lipophilicity

TPSA:

44.89 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (2 aromatic)

Chiral Centers:

Fsp³:

0.2500 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002456

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

Tryptophan alkaloids

NPClassifier Class:

Simple indole 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
Antitumor	—	—	— Structured numeric value is not available in this record; see the primary reference.	—

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