SCS-C004782

3-hydroxy-5-[(4-hydroxyphenyl)methyl]oxolan-2-one

Pathway: Polyketides

Chemical Structure

Structure of 3-hydroxy-5-[(4-hydroxyphenyl)methyl]oxolan-2-one

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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.

Download: SDF SMILES

Source Information

Trichoderma atroviride (NA)

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Hypocreales Family Hypocreaceae Genus Trichoderma Species Trichoderma atroviride

South China Sea

DOI: 10.1080/10286020903193102 · Journal of Asian Natural Products Research

Drug-likeness (Lipinski Ro5)

Molecular Weight

208.2 Da

Threshold ≤ 500

ALogP

0.61

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C11H12O4

Molecular Weight:

208.2130 Da

SMILES:

O=C1OC(Cc2ccc(O)cc2)CC1O

InChIKey:

                        UDOHEOHCGKTDFH-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C11H12O4/c12-8-3-1-7(2-4-8)5-9-6-10(13)11(14)15-9/h1-4,9-10,12-13H,5-6H2

Calculated Properties

ALogP:

0.611 lipophilicity

TPSA:

66.76 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.3636 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004782

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: CMNPD18847

Biological Activity Data

No bioactivity data available for this compound.

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