SCS-C005263

thielavin Z6

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

587.0 Da

Threshold ≤ 500

ALogP

6.07

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

2 violations (MW, ALogP) — not drug-like by Ro5

Chemical Properties

Molecular Formula:

C30H31ClO10

Molecular Weight:

587.0200 Da

SMILES:

COc1c(C)c(OC(=O)c2c(C)c(Cl)c(O)c(C)c2O)c(C)c(C)c1C(=O)Oc1c(C)c(C)c(C(=O)O)c(O)c1C

InChIKey:

                        MJZHMSVXOFMDTF-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C30H31ClO10/c1-10-12(3)25(16(7)23(33)18(10)28(35)36)40-30(38)20-11(2)13(4)26(17(8)27(20)39-9)41-29(37)19-14(5)21(31)24(34)15(6)22(19)32/h32-34H,1-9H3,(H,35,36)

Calculated Properties

ALogP:

6.069 lipophilicity

TPSA:

159.82 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (3 aromatic)

Chiral Centers:

Fsp³:

0.3000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005263

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: CMNPD29080

Biological Activity Data

No bioactivity data available for this compound.

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