SCS-C003739

xylaolide A

Pathway: Polyketides

Chemical Structure

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Source Information

unidentified family Xylariaceae (NA)

Original source name: unidentified species of Family Xylariaceae

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Xylariales Family Xylariaceae Genus NA Species NA

Sanya

DOI: 10.1080/14786419.2014.901318 · Natural Product Research

Drug-likeness (Lipinski Ro5)

Molecular Weight

224.3 Da

Threshold ≤ 500

ALogP

1.46

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C12H16O4

Molecular Weight:

224.2560 Da

SMILES:

CC[C@H]1CCC(O)=C2C=C(CO)C(=O)O[C@H]21

InChIKey:

                        KPDHBJMYFIFZIJ-CPCISQLKSA-N
                        
                    

InChI:

InChI=1S/C12H16O4/c1-2-7-3-4-10(14)9-5-8(6-13)12(15)16-11(7)9/h5,7,11,13-14H,2-4,6H2,1H3/t7-,11-/m0/s1

Calculated Properties

ALogP:

1.463 lipophilicity

TPSA:

66.76 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.5833 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003739

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD24955

Biological Activity Data

No bioactivity data available for this compound.

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