SCS-C005467

resveratrodehyde A

Pathway: Shikimates and Phenylpropanoids Superclass: Stilbenoids Class: Monomeric stilbenes

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

Alternaria sp. (mangrove endophytic fungus)

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

Leizhou Peninsula

DOI: 10.3390/md12052840 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

256.3 Da

Threshold ≤ 500

ALogP

2.79

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H12O4

Molecular Weight:

256.2570 Da

SMILES:

O=Cc1cc(/C=C/c2cc(O)cc(O)c2)ccc1O

InChIKey:

                        WTQVAZILUGEBFG-OWOJBTEDSA-N
                        
                    

InChI:

InChI=1S/C15H12O4/c16-9-12-5-10(3-4-15(12)19)1-2-11-6-13(17)8-14(18)7-11/h1-9,17-19H/b2-1+

Calculated Properties

ALogP:

2.786 lipophilicity

TPSA:

77.76 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (2 aromatic)

Chiral Centers:

Fsp³:

0.0000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005467

NPClassifier Pathway:

Shikimates and Phenylpropanoids

NPClassifier Superclass:

Stilbenoids

NPClassifier Class:

Monomeric stilbenes

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD24881

Biological Activity Data

No bioactivity data available for this compound.

Back to Compounds