SCS-C008405

5-methylmellein

Pathway: Shikimates and Phenylpropanoids Superclass: Coumarins Class: Isocoumarins

Chemical Structure

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Source Information

Guignardia sp. (NA)

Kingdom Fungi Phylum Ascomycota Class Dothideomycetes Order Botryosphaeriales Family Phyllostictaceae Genus Guignardia Species NA

South China Sea

DOI: 10.13863/j.issn1001-4454.2009.09.036

Drug-likeness (Lipinski Ro5)

Molecular Weight

192.2 Da

Threshold ≤ 500

ALogP

1.80

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C11H12O3

Molecular Weight:

192.2140 Da

SMILES:

Cc1ccc(O)c2c1C[C@@H](C)OC2=O

InChIKey:

                        YETSBBYQOFXYGV-SSDOTTSWSA-N
                        
                    

InChI:

InChI=1S/C11H12O3/c1-6-3-4-9(12)10-8(6)5-7(2)14-11(10)13/h3-4,7,12H,5H2,1-2H3/t7-/m1/s1

Calculated Properties

ALogP:

1.802 lipophilicity

TPSA:

46.53 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-C008405

NPClassifier Pathway:

Shikimates and Phenylpropanoids

NPClassifier Superclass:

Coumarins

NPClassifier Class:

Isocoumarins

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

No bioactivity data available for this compound.

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