SCS-C004694

pteridic acid D

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

Chemical Structure

Loading 3D structure...

3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.

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

342.4 Da

Threshold ≤ 500

ALogP

1.80

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C18H30O6

Molecular Weight:

342.4320 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(=O)O

InChIKey:

                        LLALUPXXNUSSKT-DBVHRIDCSA-N
                        
                    

InChI:

InChI=1S/C18H30O6/c1-9(6-7-15(20)21)17-11(3)16(22)12(4)18(24-17)8-14(19)10(2)13(5)23-18/h6-7,9-14,16-17,19,22H,8H2,1-5H3,(H,20,21)/b7-6+/t9-,10+,11-,12-,13+,14+,16+,17-,18-/m0/s1

Calculated Properties

ALogP:

1.797 lipophilicity

TPSA:

96.22 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.8333 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004694

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: CMNPD28528

Biological Activity Data

No bioactivity data available for this compound.

Back to Compounds