SCS-C005637

pestalol C

Pathway: Polyketides Superclass: Aromatic polyketides Class: Simple aromatic polyketides

Chemical Structure

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Source Information

Pestalotiopsis sp. (coral-associated fungus)

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Amphisphaeriales Family Sporocadaceae Genus Pestalotiopsis Species NA

Nansha, Guangdong

DOI: 10.1038/ja.2014.24 · The Journal of Antibiotics

Drug-likeness (Lipinski Ro5)

Molecular Weight

320.4 Da

Threshold ≤ 500

ALogP

3.47

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C19H28O4

Molecular Weight:

320.4290 Da

SMILES:

CCCCC/C=C/c1c(CC(O)C(C)(C)O)ccc(O)c1C=O

InChIKey:

                        CKOAUYZTCAMGDC-CMDGGOBGSA-N
                        
                    

InChI:

InChI=1S/C19H28O4/c1-4-5-6-7-8-9-15-14(12-18(22)19(2,3)23)10-11-17(21)16(15)13-20/h8-11,13,18,21-23H,4-7,12H2,1-3H3/b9-8+

Calculated Properties

ALogP:

3.473 lipophilicity

TPSA:

77.76 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.5263 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005637

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Aromatic polyketides

NPClassifier Class:

Simple aromatic polyketides

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD24924

Biological Activity Data

No bioactivity data available for this compound.

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