SCS-C000910

pericochlorosin A

Pathway: Shikimates and Phenylpropanoids Superclass: Coumarins Class: Isocoumarins

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

Amorosia sp. SCSIO 41026 (NA)

Kingdom Fungi Phylum Ascomycota Class Dothideomycetes Order Pleosporales Family Amorosiaceae Genus Amorosia Species NA

Zhanjiang Mangrove · 21.235° N, 110.451° E

DOI: 10.3389/fmicb.2022.976399 · Frontiers in Microbiology

Drug-likeness (Lipinski Ro5)

Molecular Weight

263.1 Da

Threshold ≤ 500

ALogP

2.51

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C10H8Cl2O4

Molecular Weight:

263.0760 Da

SMILES:

C[C@@H]1Cc2c(Cl)c(O)c(Cl)c(O)c2C(=O)O1

InChIKey:

                        OIFHVJVDVULOQO-GSVOUGTGSA-N
                        
                    

InChI:

InChI=1S/C10H8Cl2O4/c1-3-2-4-5(10(15)16-3)8(13)7(12)9(14)6(4)11/h3,13-14H,2H2,1H3/t3-/m1/s1

Calculated Properties

ALogP:

2.506 lipophilicity

TPSA:

66.76 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.3000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000910

NPClassifier Pathway:

Shikimates and Phenylpropanoids

NPClassifier Superclass:

Coumarins

NPClassifier Class:

Isocoumarins

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