SCS-C005648

diaporphasine B

Pathway: Alkaloids

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

329.3 Da

Threshold ≤ 500

ALogP

2.45

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C17H15NO6

Molecular Weight:

329.3080 Da

SMILES:

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

InChIKey:

                        DSIZIDLZALKUMH-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C17H15NO6/c1-8-5-11-10(7-18-8)14(19)13-9(17(20)23-4)6-12(21-2)15(22-3)16(13)24-11/h5-7H,1-4H3

Calculated Properties

ALogP:

2.453 lipophilicity

TPSA:

87.86 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (3 aromatic)

Chiral Centers:

Fsp³:

0.2353 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005648

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD29164

Biological Activity Data

No bioactivity data available for this compound.

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