SCS-C002515

o-dimethoxybenzene

Pathway: Shikimates and Phenylpropanoids Superclass: Phenylpropanoids (C6-C3)

Chemical Structure

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Download: SDF SMILES

Source Information

ZJP1 fungus (symbiotic fungus)

Kingdom Fungi Phylum NA Class NA Order NA Family NA Genus ZJP Species NA

Xuwen Coral Reef

Master's thesis, Guangdong Pharmaceutical University, 2012.

Drug-likeness (Lipinski Ro5)

Molecular Weight

138.2 Da

Threshold ≤ 500

ALogP

1.70

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C8H10O2

Molecular Weight:

138.1600 Da

SMILES:

COc1ccccc1OC

InChIKey:

                        ABDKAPXRBAPSQN-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C8H10O2/c1-9-7-5-3-4-6-8(7)10-2/h3-6H,1-2H3

Calculated Properties

ALogP:

1.704 lipophilicity

TPSA:

18.46 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.2500 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002515

NPClassifier Pathway:

Shikimates and Phenylpropanoids

NPClassifier Superclass:

Phenylpropanoids (C6-C3)

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
Inactive / negative	—	—	no activity	—

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