SCS-C004287

talaromycin A

Pathway: Polyketides

Chemical Structure

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Source Information

Talaromyces sp. (soft coral-derived fungus)

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

Weizhou Island

DOI: 10.1002/cbdv.201400267 · Chemistry & Biodiversity

Drug-likeness (Lipinski Ro5)

Molecular Weight

368.4 Da

Threshold ≤ 500

ALogP

5.37

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C22H24O5

Molecular Weight:

368.4290 Da

SMILES:

COc1c(C(CC(C)C)OC(C)=O)ccc2oc3c(C=O)cc(C)cc3c12

InChIKey:

                        XFDOVRAXXFIUNS-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C22H24O5/c1-12(2)8-19(26-14(4)24)16-6-7-18-20(22(16)25-5)17-10-13(3)9-15(11-23)21(17)27-18/h6-7,9-12,19H,8H2,1-5H3

Calculated Properties

ALogP:

5.366 lipophilicity

TPSA:

65.74 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (3 aromatic)

Chiral Centers:

Fsp³:

0.3636 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004287

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD26210

Biological Activity Data

No bioactivity data available for this compound.

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