SCS-C005336

phomopsichin 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: 10.3390/md14110215 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

320.3 Da

Threshold ≤ 500

ALogP

1.89

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C16H16O7

Molecular Weight:

320.3000 Da

SMILES:

COC(=O)c1cc(O)cc2oc3c(c(=O)c12)[C@H](OC)O[C@@H](C)C3

InChIKey:

                        PGWKRBJNCRRVGG-HYORBCNSSA-N
                        
                    

InChI:

InChI=1S/C16H16O7/c1-7-4-10-13(16(21-3)22-7)14(18)12-9(15(19)20-2)5-8(17)6-11(12)23-10/h5-7,16-17H,4H2,1-3H3/t7-,16+/m0/s1

Calculated Properties

ALogP:

1.891 lipophilicity

TPSA:

95.20 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (2 aromatic)

Chiral Centers:

Fsp³:

0.3750 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005336

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: CMNPD27713

Biological Activity Data

No bioactivity data available for this compound.

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