SCS-C005271

thielavin W

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

4.50

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:

Cc1cc(O)cc(O)c1C(=O)Oc1c(C)c(C)c(C(=O)Oc2cc(C)c(C(=O)O)c(O)c2C)c(O)c1C

InChIKey:

                        XFPQAQWPFDKAQJ-UHFFFAOYSA-N
                        
                    

InChI:

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

Calculated Properties

ALogP:

4.496 lipophilicity

TPSA:

170.82 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-C005271

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: CMNPD29071

Biological Activity Data

No bioactivity data available for this compound.

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