SCS-C004799

aspergilol F

Pathway: Shikimates and Phenylpropanoids Superclass: Phenolic acids (C6-C1) Class: Simple phenolic acids

Chemical Structure

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Source Information

Aspergillus versicolor (coral-associated fungus)

Kingdom Fungi Phylum Ascomycota Class Eurotiomycetes Order Eurotiales Family Aspergillaceae Genus Aspergillus Species Aspergillus versicolor

South China Sea

DOI: 10.1016/j.tet.2015.10.038 · Tetrahedron

Drug-likeness (Lipinski Ro5)

Molecular Weight

292.2 Da

Threshold ≤ 500

ALogP

2.31

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C14H12O7

Molecular Weight:

292.2430 Da

SMILES:

Cc1cc(O)c(O)c(Oc2cc(C(=O)O)cc(O)c2O)c1

InChIKey:

                        CFHMGNAHQVEKIA-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C14H12O7/c1-6-2-8(15)12(17)10(3-6)21-11-5-7(14(19)20)4-9(16)13(11)18/h2-5,15-18H,1H3,(H,19,20)

Calculated Properties

ALogP:

2.308 lipophilicity

TPSA:

127.45 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (2 aromatic)

Chiral Centers:

Fsp³:

0.0714 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004799

NPClassifier Pathway:

Shikimates and Phenylpropanoids

NPClassifier Superclass:

Phenolic acids (C6-C1)

NPClassifier Class:

Simple phenolic acids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD27320

Biological Activity Data

No bioactivity data available for this compound.

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