SCS-C005687

triticone D

Pathway: Amino acids and Peptides | Polyketides Superclass: Cyclic polyketides Class: 3-Spirotetramic acids

Chemical Structure

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Source Information

Westerdykella dispersa (NA)

Kingdom Fungi Phylum Ascomycota Class Dothideomycetes Order Pleosporales Family Sporormiaceae Genus Westerdykella Species Westerdykella dispersa

Guangzhou

DOI: 10.1038/s41598-017-12327-1 · Scientific Reports

Drug-likeness (Lipinski Ro5)

Molecular Weight

279.3 Da

Threshold ≤ 500

ALogP

0.09

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C14H17NO5

Molecular Weight:

279.2920 Da

SMILES:

C=C1[C@H](O)[C@@]2(C(=O)N1OC)/C(=C\CC)C=CC(=O)[C@@H]2O

InChIKey:

                        UEEZHRJFRYRGNC-WNJMZAGESA-N
                        
                    

InChI:

InChI=1S/C14H17NO5/c1-4-5-9-6-7-10(16)12(18)14(9)11(17)8(2)15(20-3)13(14)19/h5-7,11-12,17-18H,2,4H2,1,3H3/b9-5-/t11-,12-,14-/m0/s1

Calculated Properties

ALogP:

0.087 lipophilicity

TPSA:

87.07 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.4286 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005687

NPClassifier Pathway:

Amino acids and Peptides Polyketides

NPClassifier Superclass:

Cyclic polyketides

NPClassifier Class:

3-Spirotetramic acids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD29117

Biological Activity Data

No bioactivity data available for this compound.

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