SCS-C002255

Emodin-1,6-dimethyl ether

Pathway: Polyketides Superclass: Polycyclic aromatic polyketides Class: Anthraquinones and anthrones

Chemical Structure

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Source Information

Penicillium sp. (soft coral-derived fungus)

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

Zhanjiang

Study on the Secondary Metabolites of Two Fungi from the South China Sea.

Drug-likeness (Lipinski Ro5)

Molecular Weight

298.0 Da

Threshold ≤ 500

ALogP

2.49

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C17H14O5

Molecular Weight:

298.0000 Da

SMILES:

COc1cc(O)c2c(c1)C(=O)c1cc(C)cc(OC)c1C2=O

InChIKey:

                        UPIWKOZOBCLHSX-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C17H14O5/c1-8-4-10-15(13(5-8)22-3)17(20)14-11(16(10)19)6-9(21-2)7-12(14)18/h4-7,18H,1-3H3

Calculated Properties

ALogP:

2.493 lipophilicity

TPSA:

72.83 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (2 aromatic)

Chiral Centers:

Fsp³:

0.1765 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002255

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Polycyclic aromatic polyketides

NPClassifier Class:

Anthraquinones and anthrones

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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