SCS-C003718

6,8,5′,6′-tetrahydroxy-3′-methylflavone

Pathway: Shikimates and Phenylpropanoids Superclass: Flavonoids Class: Flavones

Chemical Structure

Structure of 6,8,5′,6′-tetrahydroxy-3′-methylflavone

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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 sp. (soft coral-derived fungus)

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

Sanya

DOI: 10.1038/ja.2012.110 · The Journal of Antibiotics

Drug-likeness (Lipinski Ro5)

Molecular Weight

300.3 Da

Threshold ≤ 500

ALogP

2.59

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C16H12O6

Molecular Weight:

300.2660 Da

SMILES:

Cc1cc(O)c(O)c(-c2cc(=O)c3cc(O)cc(O)c3o2)c1

InChIKey:

                        RKKNEAULDUVCCO-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C16H12O6/c1-7-2-10(15(21)12(19)3-7)14-6-11(18)9-4-8(17)5-13(20)16(9)22-14/h2-6,17,19-21H,1H3

Calculated Properties

ALogP:

2.591 lipophilicity

TPSA:

111.13 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (3 aromatic)

Chiral Centers:

Fsp³:

0.0625 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003718

NPClassifier Pathway:

Shikimates and Phenylpropanoids

NPClassifier Superclass:

Flavonoids

NPClassifier Class:

Flavones

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD23468

Biological Activity Data

No bioactivity data available for this compound.

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