SCS-C005273

thielavin Z5

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)cc2O)cc(C)c1C(=O)Oc1c(C)c(C)c(C(=O)O)c(O)c1C

InChIKey:

                        RSJWOBATSKEXTC-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C28H28O10/c1-11-8-17(29)10-18(30)20(11)27(34)37-19-9-12(2)21(25(36-7)15(19)5)28(35)38-24-14(4)13(3)22(26(32)33)23(31)16(24)6/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-C005273

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: CMNPD29079

Biological Activity Data

No bioactivity data available for this compound.

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