SCS-C003026

talaperoxide A

Pathway: Terpenoids Superclass: Sesquiterpenoids Class: Chamigrane sesquiterpenoids

Chemical Structure

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Source Information

Talaromyces flavus (NA)

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

Hainan Island

DOI: 10.1021/np200164k · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

296.4 Da

Threshold ≤ 500

ALogP

2.57

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C16H24O5

Molecular Weight:

296.3630 Da

SMILES:

CC(=O)O[C@@H]1CC[C@@]23C[C@H]1OO[C@]2(C)C(=O)CCC3(C)C

InChIKey:

                        KLVLZPYIONMIPB-BHTHQVBYSA-N
                        
                    

InChI:

InChI=1S/C16H24O5/c1-10(17)19-11-5-8-16-9-12(11)20-21-15(16,4)13(18)6-7-14(16,2)3/h11-12H,5-9H2,1-4H3/t11-,12-,15-,16+/m1/s1

Calculated Properties

ALogP:

2.567 lipophilicity

TPSA:

61.83 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.8750 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003026

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Sesquiterpenoids

NPClassifier Class:

Chamigrane sesquiterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD21014

Biological Activity Data

No bioactivity data available for this compound.

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