SCS-C005266

thielavin Z1

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

524.5 Da

Threshold ≤ 500

ALogP

4.80

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (MW) — borderline drug-like

Chemical Properties

Molecular Formula:

C28H28O10

Molecular Weight:

524.5200 Da

SMILES:

COc1c(C)c(OC(=O)c2c(C)cc(O)c(C)c2O)cc(C)c1C(=O)Oc1cc(C)c(C(=O)O)c(O)c1C

InChIKey:

                        QGSZHRACSAATDD-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C28H28O10/c1-11-8-17(29)14(4)23(30)21(11)27(34)38-19-10-13(3)22(25(36-7)16(19)6)28(35)37-18-9-12(2)20(26(32)33)24(31)15(18)5/h8-10,29-31H,1-7H3,(H,32,33)

Calculated Properties

ALogP:

4.799 lipophilicity

TPSA:

159.82 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (3 aromatic)

Chiral Centers:

Fsp³:

0.2500 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005266

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: CMNPD29075

Biological Activity Data

No bioactivity data available for this compound.

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