SCS-C004695

pteridic acid F

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

382.5 Da

Threshold ≤ 500

ALogP

2.74

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C21H34O6

Molecular Weight:

382.4970 Da

SMILES:

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

InChIKey:

                        COFIVWDWWDQMEE-VQTSIWCNSA-N
                        
                    

InChI:

InChI=1S/C21H34O6/c1-6-16-15(5)26-21(11-17(16)22)14(4)19(25)13(3)20(27-21)12(2)9-7-8-10-18(23)24/h7-10,12-17,19-20,22,25H,6,11H2,1-5H3,(H,23,24)/b9-7+,10-8+/t12-,13-,14-,15+,16+,17+,19+,20-,21-/m0/s1

Calculated Properties

ALogP:

2.744 lipophilicity

TPSA:

96.22 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.7619 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004695

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: CMNPD28530

Biological Activity Data

No bioactivity data available for this compound.

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