SCS-C005368

methyl peniphenone

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

Zhanjiang

DOI: 10.3390/md14120217 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

288.3 Da

Threshold ≤ 500

ALogP

1.82

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:

288.2600 Da

SMILES:

COC(=O)c1cccc(O)c1C(=O)c1c(O)cccc1O

InChIKey:

                        KHHJYIHJODJKBJ-UHFFFAOYSA-N
                        
                    

InChI:

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

Calculated Properties

ALogP:

1.821 lipophilicity

TPSA:

104.06 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-C005368

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: CMNPD27698

Biological Activity Data

No bioactivity data available for this compound.

Back to Compounds