SCS-C008126

guinolactacin A1

Pathway: Alkaloids Superclass: Anthranilic acid alkaloids Class: Acridone alkaloids

Chemical Structure

Loading 3D structure...

3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.

Download: SDF SMILES

Source Information

Penicillium sp. SCSIO 41429 (soft coral-derived fungus)

Original source name: Penicillium sp. SCSIO 41429 | Penicillium sp.

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

South China Sea · 21.235° N, 110.451° E

DOI: 10.3390/md22090393 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

270.3 Da

Threshold ≤ 500

ALogP

2.37

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C16H18N2O2

Molecular Weight:

270.3320 Da

SMILES:

CC[C@@H](C)[C@@H]1NC(=O)c2c1n(C)c1ccccc1c2=O

InChIKey:

                        FLHQAMWKNPOTDV-RNCFNFMXSA-N
                        
                    

InChI:

InChI=1S/C16H18N2O2/c1-4-9(2)13-14-12(16(20)17-13)15(19)10-7-5-6-8-11(10)18(14)3/h5-9,13H,4H2,1-3H3,(H,17,20)/t9-,13+/m1/s1

Calculated Properties

ALogP:

2.369 lipophilicity

TPSA:

51.10 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (2 aromatic)

Chiral Centers:

Fsp³:

0.3750 fraction sp³ carbon

Database Information

Compound ID:

SCS-C008126

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

Anthranilic acid alkaloids

NPClassifier Class:

Acridone 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.

Back to Compounds