SCS-C005264

thielavin Z4

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

510.5 Da

Threshold ≤ 500

ALogP

4.49

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (MW) — borderline drug-like

Chemical Properties

Molecular Formula:

C27H26O10

Molecular Weight:

510.5000 Da

SMILES:

COc1c(C)c(OC(=O)c2c(C)cc(O)cc2O)cc(C)c1C(=O)Oc1cc(C)c(C(=O)O)c(O)c1C

InChIKey:

                        GYMXYUCNOOOJKD-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C27H26O10/c1-11-7-16(28)10-17(29)20(11)26(33)37-19-9-13(3)22(24(35-6)15(19)5)27(34)36-18-8-12(2)21(25(31)32)23(30)14(18)4/h7-10,28-30H,1-6H3,(H,31,32)

Calculated Properties

ALogP:

4.491 lipophilicity

TPSA:

159.82 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (3 aromatic)

Chiral Centers:

Fsp³:

0.2222 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005264

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: CMNPD29078

Biological Activity Data

No bioactivity data available for this compound.

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