SCS-C000692

Pseurotin F1

Pathway: Amino acids and Peptides | Polyketides Superclass: Cyclic polyketides Class: 3-Spirotetramic acids

Chemical Structure

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Source Information

Talaromyces helicus (NA)

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

South China Sea · -1138

DOI: 10.1007/s13205-022-03237-9 · 3 Biotech

Drug-likeness (Lipinski Ro5)

Molecular Weight

415.4 Da

Threshold ≤ 500

ALogP

0.62

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C22H25NO7

Molecular Weight:

415.4420 Da

SMILES:

CC/C=C\[C@H](O)[C@H](O)C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](O)(C(=O)c1ccccc1)[C@@H]2C

InChIKey:

                        ZYGPWKXCESVILS-BKEDKTOLSA-N
                        
                    

InChI:

InChI=1S/C22H25NO7/c1-4-5-11-15(24)16(25)17-12(2)18(26)21(30-17)13(3)22(29,23-20(21)28)19(27)14-9-7-6-8-10-14/h5-11,13,15-16,24-25,29H,4H2,1-3H3,(H,23,28)/b11-5-/t13-,15+,16+,21+,22+/m1/s1

Calculated Properties

ALogP:

0.624 lipophilicity

TPSA:

133.16 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (1 aromatic)

Chiral Centers:

Fsp³:

0.4091 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000692

NPClassifier Pathway:

Amino acids and Peptides Polyketides

NPClassifier Superclass:

Cyclic polyketides

NPClassifier Class:

3-Spirotetramic acids

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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