SCS-C004803

vaccinol I

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

Chemical Structure

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Source Information

Pestalotiopsis vaccinii (NA)

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

South China Sea

DOI: 10.1016/j.phytol.2015.02.013 · Phytochemistry Letters

Drug-likeness (Lipinski Ro5)

Molecular Weight

290.4 Da

Threshold ≤ 500

ALogP

2.81

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C17H22O4

Molecular Weight:

290.3590 Da

SMILES:

CC(=O)[C@H](O)C[C@@H]1OCc2c(O)ccc(CC=C(C)C)c21

InChIKey:

                        ZHPRFHOTZYMSBB-CVEARBPZSA-N
                        
                    

InChI:

InChI=1S/C17H22O4/c1-10(2)4-5-12-6-7-14(19)13-9-21-16(17(12)13)8-15(20)11(3)18/h4,6-7,15-16,19-20H,5,8-9H2,1-3H3/t15-,16+/m1/s1

Calculated Properties

ALogP:

2.812 lipophilicity

TPSA:

66.76 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.4706 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004803

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: CMNPD26365

Biological Activity Data

No bioactivity data available for this compound.

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