SCS-C005369

phomopside A

Pathway: Polyketides Superclass: Aromatic polyketides

Chemical Structure

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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

332.3 Da

Threshold ≤ 500

ALogP

2.38

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C17H16O7

Molecular Weight:

332.3100 Da

SMILES:

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

InChIKey:

                        YMHISAVETPGYTK-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C17H16O7/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/h3-4,18-21H,5-6H2,1-2H3

Calculated Properties

ALogP:

2.375 lipophilicity

TPSA:

116.45 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (2 aromatic)

Chiral Centers:

Fsp³:

0.2353 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005369

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Aromatic polyketides

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD18581

Biological Activity Data

No bioactivity data available for this compound.

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