SCS-C005344

6-hydroxy-4-[(1S)-1-hydroxyethyl]-8-methoxyisochromen-1-one

Pathway: Shikimates and Phenylpropanoids Superclass: Coumarins Class: Isocoumarins

Chemical Structure

Structure of 6-hydroxy-4-[(1S)-1-hydroxyethyl]-8-methoxyisochromen-1-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.

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Source Information

Talaromyces amestolkiae (mangrove plant)

Kingdom Fungi Phylum Ascomycota Class Eurotiomycetes Order Eurotiales Family Trichocomaceae Genus Talaromyces Species Talaromyces amestolkiae

Zhanjiang

DOI: 10.1039/c6ra02566h · RSC Advances

Drug-likeness (Lipinski Ro5)

Molecular Weight

236.2 Da

Threshold ≤ 500

ALogP

1.56

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C12H12O5

Molecular Weight:

236.2200 Da

SMILES:

COc1cc(O)cc2c([C@H](C)O)coc(=O)c12

InChIKey:

                        FSBBOUZYRWGCEM-LURJTMIESA-N
                        
                    

InChI:

InChI=1S/C12H12O5/c1-6(13)9-5-17-12(15)11-8(9)3-7(14)4-10(11)16-2/h3-6,13-14H,1-2H3/t6-/m0/s1

Calculated Properties

ALogP:

1.560 lipophilicity

TPSA:

79.90 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (2 aromatic)

Chiral Centers:

Fsp³:

0.2500 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005344

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 CMNPD: CMNPD27752

Biological Activity Data

No bioactivity data available for this compound.

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