SCS-C005012

pteridic acid C

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

Chemical Structure

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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

356.5 Da

Threshold ≤ 500

ALogP

2.19

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C19H32O6

Molecular Weight:

356.4590 Da

SMILES:

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

InChIKey:

                        YCCKJDBCKPNDFZ-SIXBHZPHSA-N
                        
                    

InChI:

InChI=1S/C19H32O6/c1-6-14-13(5)24-19(9-15(14)20)12(4)17(23)11(3)18(25-19)10(2)7-8-16(21)22/h7-8,10-15,17-18,20,23H,6,9H2,1-5H3,(H,21,22)/b8-7+/t10-,11-,12-,13+,14+,15+,17+,18-,19-/m0/s1

Calculated Properties

ALogP:

2.187 lipophilicity

TPSA:

96.22 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.8421 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005012

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: CMNPD28527

Biological Activity Data

No bioactivity data available for this compound.

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