SCS-C002356

(2R,4S)-2,3-dihydro-2-methylbenzopyran-4,5-diol

Pathway: Polyketides

Chemical Structure

Structure of (2R,4S)-2,3-dihydro-2-methylbenzopyran-4,5-diol

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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

Nodulisporium sp. (BH 2-5)

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

Beibu Gulf

Chinese Journal of Marine Drugs, 2025, 44(3), 45-52.

Drug-likeness (Lipinski Ro5)

Molecular Weight

180.2 Da

Threshold ≤ 500

ALogP

1.60

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C10H12O3

Molecular Weight:

180.2000 Da

SMILES:

CC1CC(O)c2c(O)cccc2O1

InChIKey:

                        BXFIHDMPMGLIDF-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C10H12O3/c1-6-5-8(12)10-7(11)3-2-4-9(10)13-6/h2-4,6,8,11-12H,5H2,1H3

Calculated Properties

ALogP:

1.597 lipophilicity

TPSA:

49.69 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.4000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002356

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

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
Enzyme inhibition	inhibition	Pancreatic lipase	inhibition	—

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