SCS-C005547

(S)-alternariphent A1

Chemical Structure

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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

Alternaria sp. (mangrove endophytic fungus)

Kingdom Fungi Phylum Ascomycota Class Dothideomycetes Order Pleosporales Family Pleosporaceae Genus Alternaria Species NA

South China Sea

DOI: 10.3390/md16080280 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

234.3 Da

Threshold ≤ 500

ALogP

1.51

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C13H14O4

Molecular Weight:

234.2510 Da

SMILES:

COc1cc(O)cc(C2=C(C)C[C@H](O)C2=O)c1

InChIKey:

                        CWLFWIXNLVDJJO-NSHDSACASA-N
                        
                    

InChI:

InChI=1S/C13H14O4/c1-7-3-11(15)13(16)12(7)8-4-9(14)6-10(5-8)17-2/h4-6,11,14-15H,3H2,1-2H3/t11-/m0/s1

Calculated Properties

ALogP:

1.508 lipophilicity

TPSA:

66.76 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.3077 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005547

NPClassifier Pathway:

N/A

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

No classification

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD30256

Biological Activity Data

No bioactivity data available for this compound.

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