SCS-C005642

diaporphasine D

Pathway: Polyketides Superclass: Xanthones

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

301.3 Da

Threshold ≤ 500

ALogP

1.33

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H11NO6

Molecular Weight:

301.2540 Da

SMILES:

COC(=O)c1cc(O)cc2oc3cc(CO)ncc3c(=O)c12

InChIKey:

                        JDZGBVCERSGMDB-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C15H11NO6/c1-21-15(20)9-3-8(18)4-12-13(9)14(19)10-5-16-7(6-17)2-11(10)22-12/h2-5,17-18H,6H2,1H3

Calculated Properties

ALogP:

1.326 lipophilicity

TPSA:

109.86 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (3 aromatic)

Chiral Centers:

Fsp³:

0.1333 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005642

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Xanthones

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD29166

Biological Activity Data

No bioactivity data available for this compound.

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