SCS-C007644

5-hydroxy-6-O-methylasperentin

Pathway: Shikimates and Phenylpropanoids Superclass: Coumarins Class: Isocoumarins

Chemical Structure

Structure of 5-hydroxy-6-O-methylasperentin

Loading 3D structure...

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

Penicillium sp. (soft coral-derived fungus)

Kingdom Fungi Phylum Ascomycota Class Eurotiomycetes Order Eurotiales Family Aspergillaceae Genus Penicillium Species NA

South China Sea

DOI: 10.1002/cbdv.202401544 · Chemistry & Biodiversity

Drug-likeness (Lipinski Ro5)

Molecular Weight

322.4 Da

Threshold ≤ 500

ALogP

2.54

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C17H22O6

Molecular Weight:

322.3570 Da

SMILES:

COc1cc(O)c2c(c1O)C[C@H](C[C@H]1CCC[C@H](C)O1)OC2=O

InChIKey:

                        UOABJMSKCCCLDH-AXFHLTTASA-N
                        
                    

InChI:

InChI=1S/C17H22O6/c1-9-4-3-5-10(22-9)6-11-7-12-15(17(20)23-11)13(18)8-14(21-2)16(12)19/h8-11,18-19H,3-7H2,1-2H3/t9-,10+,11-/m0/s1

Calculated Properties

ALogP:

2.536 lipophilicity

TPSA:

85.22 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (1 aromatic)

Chiral Centers:

Fsp³:

0.5882 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007644

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

Activity values are displayed only when a quantitative or clearly reported result is available. Tested organisms, cell lines and molecular targets are shown under Target / model.

Activity	Assay	Target / model	Result	Reference
Antibacterial	MIC	Micrococcus luteus	— Structured numeric value is not available in this record; see the primary reference.	10.1002/cbdv.202401544 Chemistry & Biodiversity

Back to Compounds