SCS-C005334

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: 10.1039/c6ra02566h · RSC Advances

Drug-likeness (Lipinski Ro5)

Molecular Weight

274.2 Da

Threshold ≤ 500

ALogP

1.73

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C14H10O6

Molecular Weight:

274.2300 Da

SMILES:

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

InChIKey:

                        NIEOVCLPEHLZFT-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C14H10O6/c15-8-4-1-3-7(14(19)20)11(8)13(18)12-9(16)5-2-6-10(12)17/h1-6,15-17H,(H,19,20)

Calculated Properties

ALogP:

1.733 lipophilicity

TPSA:

115.06 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (2 aromatic)

Chiral Centers:

Fsp³:

0.0000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005334

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: CMNPD27697

Biological Activity Data

No bioactivity data available for this compound.

Back to Compounds