SCS-C005641

pestalol B

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

302.4 Da

Threshold ≤ 500

ALogP

4.28

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C19H26O3

Molecular Weight:

302.4140 Da

SMILES:

CC(C)=CCc1ccc(O)c(C=O)c1/C=C/CCCC(C)O

InChIKey:

                        VNPZQZKWSOMLFI-SOFGYWHQSA-N
                        
                    

InChI:

InChI=1S/C19H26O3/c1-14(2)9-10-16-11-12-19(22)18(13-20)17(16)8-6-4-5-7-15(3)21/h6,8-9,11-13,15,21-22H,4-5,7,10H2,1-3H3/b8-6+

Calculated Properties

ALogP:

4.278 lipophilicity

TPSA:

57.53 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.4211 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005641

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: CMNPD24923

Biological Activity Data

No bioactivity data available for this compound.

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