SCS-C002305

1,8-dimethoxynaphthalene

Pathway: Polyketides Superclass: Naphthalenes Class: Naphthalenes and derivatives

Chemical Structure

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Source Information

Mangrove endophytic fungus 3920 (NA)

Kingdom Fungi Phylum NA Class NA Order NA Family NA Genus NA Species Mangrove endophytic

Hong Kong

Acta Scientiarum Naturalium Universitatis Sunyatseni, 2005, 44(6), 137-138.

Drug-likeness (Lipinski Ro5)

Molecular Weight

188.2 Da

Threshold ≤ 500

ALogP

2.86

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C12H12O2

Molecular Weight:

188.2200 Da

SMILES:

COc1cccc2cccc(OC)c12

InChIKey:

                        QRPDMEIIZPOYED-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C12H12O2/c1-13-10-7-3-5-9-6-4-8-11(14-2)12(9)10/h3-8H,1-2H3

Calculated Properties

ALogP:

2.857 lipophilicity

TPSA:

18.46 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (2 aromatic)

Chiral Centers:

Fsp³:

0.1667 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002305

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Naphthalenes

NPClassifier Class:

Naphthalenes and derivatives

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

No bioactivity data available for this compound.

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