SCS-C005659

diaporphasine C

Pathway: Polyketides Superclass: Chromanes Class: Chromones

Chemical Structure

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Source Information

Phomopsis phaseoli (NA)

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

Guangzhou

DOI: 10.1016/j.bmcl.2017.01.029 · Bioorganic & Medicinal Chemistry Letters

Drug-likeness (Lipinski Ro5)

Molecular Weight

357.3 Da

Threshold ≤ 500

ALogP

2.37

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C18H15NO7

Molecular Weight:

357.3180 Da

SMILES:

COC(=O)c1cc(OC)c(OC(C)=O)c2oc3cc(C)ncc3c(=O)c12

InChIKey:

                        DPALMJMZXLVEDD-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C18H15NO7/c1-8-5-12-11(7-19-8)15(21)14-10(18(22)24-4)6-13(23-3)16(17(14)26-12)25-9(2)20/h5-7H,1-4H3

Calculated Properties

ALogP:

2.370 lipophilicity

TPSA:

104.93 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (3 aromatic)

Chiral Centers:

Fsp³:

0.2222 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005659

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Chromanes

NPClassifier Class:

Chromones

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD29165

Biological Activity Data

No bioactivity data available for this compound.

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