SCS-C004869

pteridic acid E

Pathway: Polyketides Superclass: Linear polyketides Class: Open-chain polyketides

Chemical Structure

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Download: SDF SMILES

Source Information

Streptomyces sp. (bacterium)

Kingdom Bacillati Phylum Actinomycetota Class Actinomycetes Order Kitasatosporales Family Streptomycetaceae Genus Streptomyces Species NA

South China Sea

DOI: 10.1038/ja.2017.105 · The Journal of Antibiotics

Drug-likeness (Lipinski Ro5)

Molecular Weight

368.5 Da

Threshold ≤ 500

ALogP

2.35

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C20H32O6

Molecular Weight:

368.4700 Da

SMILES:

C[C@H]1[C@@H](O)[C@H](C)[C@]2(C[C@@H](O)[C@H](C)[C@@H](C)O2)O[C@H]1[C@@H](C)/C=C/C=C/C(=O)O

InChIKey:

                        GYTVZXLCIFKWMV-QKDYPMQGSA-N
                        
                    

InChI:

InChI=1S/C20H32O6/c1-11(8-6-7-9-17(22)23)19-13(3)18(24)14(4)20(26-19)10-16(21)12(2)15(5)25-20/h6-9,11-16,18-19,21,24H,10H2,1-5H3,(H,22,23)/b8-6+,9-7+/t11-,12+,13-,14-,15+,16+,18+,19-,20-/m0/s1

Calculated Properties

ALogP:

2.353 lipophilicity

TPSA:

96.22 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.7500 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004869

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Linear polyketides

NPClassifier Class:

Open-chain polyketides

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD28529

Biological Activity Data

No bioactivity data available for this compound.

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