SCS-C002836

iso-monodictyphenone

Pathway: Polyketides Superclass: Aromatic polyketides Class: Benzophenones

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. (soft coral-derived fungus)

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

Hainan Island

DOI: 10.1016/j.phytol.2014.03.012 · Phytochemistry Letters

Drug-likeness (Lipinski Ro5)

Molecular Weight

288.3 Da

Threshold ≤ 500

ALogP

2.04

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H12O6

Molecular Weight:

288.2550 Da

SMILES:

Cc1cc(C(=O)O)c(O)c(C(=O)c2c(O)cccc2O)c1

InChIKey:

                        KNTHDBSPDWUDHE-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C15H12O6/c1-7-5-8(13(18)9(6-7)15(20)21)14(19)12-10(16)3-2-4-11(12)17/h2-6,16-18H,1H3,(H,20,21)

Calculated Properties

ALogP:

2.041 lipophilicity

TPSA:

115.06 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (2 aromatic)

Chiral Centers:

Fsp³:

0.0667 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002836

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Aromatic polyketides

NPClassifier Class:

Benzophenones

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD24918

Biological Activity Data

No bioactivity data available for this compound.

Back to Compounds