SCS-C005261

thielavin Z7

Pathway: Polyketides Superclass: Aromatic polyketides Class: Depsides

Chemical Structure

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Source Information

Thielavia sp. (NA)

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Sordariales Family Chaetomiaceae Genus Thielavia Species NA

Hong Kong

DOI: 10.3390/md15050128 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

374.4 Da

Threshold ≤ 500

ALogP

3.35

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C20H22O7

Molecular Weight:

374.3900 Da

SMILES:

COC(=O)c1c(C)c(C)c(OC(=O)c2c(C)cc(O)c(C)c2O)c(C)c1O

InChIKey:

                        LTMJJMNIPUQFPU-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C20H22O7/c1-8-7-13(21)11(4)16(22)14(8)20(25)27-18-10(3)9(2)15(19(24)26-6)17(23)12(18)5/h7,21-23H,1-6H3

Calculated Properties

ALogP:

3.351 lipophilicity

TPSA:

113.29 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (2 aromatic)

Chiral Centers:

Fsp³:

0.3000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005261

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Aromatic polyketides

NPClassifier Class:

Depsides

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD29081

Biological Activity Data

No bioactivity data available for this compound.

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