SCS-C005381

phomopside B

Pathway: Polyketides Superclass: Diphenyl ethers (DPEs) Class: Fungal DPEs

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

Phomopsis sp. (fungus)

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Diaporthales Family Diaporthaceae Genus Phomopsis Species NA

Zhanjiang

DOI: 10.1002/mrc.2236 · Magnetic Resonance in Chemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

330.3 Da

Threshold ≤ 500

ALogP

2.70

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C17H14O7

Molecular Weight:

330.2900 Da

SMILES:

Cc1cc(O)c(C=O)c(Oc2c(O)c(C)c3c(c2O)C(=O)OC3)c1

InChIKey:

                        PBKRVJIQYYYZMX-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C17H14O7/c1-7-3-11(19)9(5-18)12(4-7)24-16-14(20)8(2)10-6-23-17(22)13(10)15(16)21/h3-5,19-21H,6H2,1-2H3

Calculated Properties

ALogP:

2.695 lipophilicity

TPSA:

113.29 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (2 aromatic)

Chiral Centers:

Fsp³:

0.1765 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005381

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Diphenyl ethers (DPEs)

NPClassifier Class:

Fungal DPEs

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD18582

Biological Activity Data

No bioactivity data available for this compound.

Back to Compounds