SCS-C004684

4-(Hydroxymethyl)-3-methoxy-5-methylcyclopent-2-enone

Chemical Structure

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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

unidentified family Xylariaceae (NA)

Original source name: Unknown-fungus sp. SCSGAF0086|unidentified species of Family Xylariaceae

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

South China Sea

DOI: 10.3390/md11051718 · Marine Drugs

Unknown-fungus sp. SCSGAF 0086 (NA)

Original source name: Unknown-fungus sp. SCSGAF0086|unidentified species of Family Xylariaceae

Kingdom Fungi Phylum NA Class NA Order NA Family NA Genus Unknown-fungus Species NA

South China Sea

DOI: 10.3390/md11051718 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

156.2 Da

Threshold ≤ 500

ALogP

0.34

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C8H12O3

Molecular Weight:

156.1810 Da

SMILES:

COC1=CC(=O)[C@@H](C)[C@@H]1CO

InChIKey:

                        RJBDPQXGKZZTDM-WDSKDSINSA-N
                        
                    

InChI:

InChI=1S/C8H12O3/c1-5-6(4-9)8(11-2)3-7(5)10/h3,5-6,9H,4H2,1-2H3/t5-,6-/m0/s1

Calculated Properties

ALogP:

0.344 lipophilicity

TPSA:

46.53 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.6250 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004684

NPClassifier Pathway:

N/A

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

No classification

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD23532

Biological Activity Data

No bioactivity data available for this compound.

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