SCS-C002376

S-6-hydroxy-8-methoxy-3,5-dimethylisochroman

Pathway: Polyketides Superclass: Chromanes Class: Azaphilones

Chemical Structure

Structure of S-6-hydroxy-8-methoxy-3,5-dimethylisochroman

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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

Penicillium steckii (Penicillium)

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

South China Sea

2025.

Drug-likeness (Lipinski Ro5)

Molecular Weight

208.3 Da

Threshold ≤ 500

ALogP

2.17

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C12H16O3

Molecular Weight:

208.2570 Da

SMILES:

COc1cc(O)c(C)c2c1COC(C)C2

InChIKey:

                        WEOOJHUZRJSUAQ-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C12H16O3/c1-7-4-9-8(2)11(13)5-12(14-3)10(9)6-15-7/h5,7,13H,4,6H2,1-3H3

Calculated Properties

ALogP:

2.170 lipophilicity

TPSA:

38.69 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.5000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002376

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Chromanes

NPClassifier Class:

Azaphilones

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
Antioxidant	IC50	DPPH	8.66 μg/mL	—

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