SCS-C008345

Talaromynoid E

Pathway: Polyketides | Terpenoids Superclass: Meroterpenoids Class: Tetraketide meroterpenoids Glycoside

Chemical Structure

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Download: SDF SMILES

Source Information

Talaromyces purpureogenus SCSIO 41517 (NA)

Original source name: Talaromyces purpureogenus SCSIO 41517 | Talaromyces purpureogenus

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

South China Sea

DOI: 10.1021/acs.jnatprod.1c00681 · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

520.5 Da

Threshold ≤ 500

ALogP

0.25

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

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

Chemical Properties

Molecular Formula:

C26H32O11

Molecular Weight:

520.5310 Da

SMILES:

COC(=O)[C@@]12[C@]3(O)[C@H]4OC(=O)[C@]5(C)C[C@H]([C@]15C)[C@](C)(O)C1=CC(=O)OC(C)(C)/C1=C/[C@H]3O[C@]2(O)[C@H](C)O4

InChIKey:

                        GAKYMTFTQQXDNV-OKKBUEPVSA-N
                        
                    

InChI:

InChI=1S/C26H32O11/c1-11-26(32)25(18(29)33-7)23(6)14-10-21(23,4)17(28)35-19(34-11)24(25,31)15(36-26)8-12-13(22(14,5)30)9-16(27)37-20(12,2)3/h8-9,11,14-15,19,30-32H,10H2,1-7H3/b12-8+/t11-,14-,15+,19+,21-,22+,23-,24+,25-,26+/m0/s1

Calculated Properties

ALogP:

0.251 lipophilicity

TPSA:

158.05 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

6 (0 aromatic)

Chiral Centers:

Fsp³:

0.7308 fraction sp³ carbon

Database Information

Compound ID:

SCS-C008345

NPClassifier Pathway:

Polyketides Terpenoids

NPClassifier Superclass:

Meroterpenoids

NPClassifier Class:

Tetraketide meroterpenoids

Glycoside:

Yes

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

Activity values are displayed only when a quantitative or clearly reported result is available. Tested organisms, cell lines and molecular targets are shown under Target / model.

Activity	Assay	Target / model	Result	Reference
Other specified activity	IC50	CDC25B	13.0 μM	10.1021/acs.jnatprod.1c00681 Journal of Natural Products

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