SCS-C001091

talaromyone A

Pathway: Polyketides Superclass: Aromatic polyketides Class: Depsidones

Chemical Structure

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Source Information

Talaromyces stipitatus (fungus)

Kingdom Fungi Phylum Ascomycota Class Eurotiomycetes Order Eurotiales Family Trichocomaceae Genus Talaromyces Species Talaromyces stipitatus

Beibu Gulf

DOI: 10.1016/j.phytol.2017.04.023 · Phytochemistry Letters

Drug-likeness (Lipinski Ro5)

Molecular Weight

372.4 Da

Threshold ≤ 500

ALogP

3.90

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C21H24O6

Molecular Weight:

372.4000 Da

SMILES:

COc1c([C@@H](O)CC(C)C)ccc2c1C(=O)Oc1cc(C)cc(CO)c1O2

InChIKey:

                        DIZUXJSZKZHMGX-HNNXBMFYSA-N
                        
                    

InChI:

InChI=1S/C21H24O6/c1-11(2)7-15(23)14-5-6-16-18(20(14)25-4)21(24)27-17-9-12(3)8-13(10-22)19(17)26-16/h5-6,8-9,11,15,22-23H,7,10H2,1-4H3/t15-/m0/s1

Calculated Properties

ALogP:

3.900 lipophilicity

TPSA:

85.22 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (2 aromatic)

Chiral Centers:

Fsp³:

0.3810 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001091

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Aromatic polyketides

NPClassifier Class:

Depsidones

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

No bioactivity data available for this compound.

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