SCS-C002872

talaperoxide D

Pathway: Terpenoids Superclass: Sesquiterpenoids Class: Chamigrane sesquiterpenoids

Chemical Structure

Loading 3D structure...

3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.

Download: SDF SMILES

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

252.3 Da

Threshold ≤ 500

ALogP

2.20

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C14H20O4

Molecular Weight:

252.3100 Da

SMILES:

CC1(C)CCC(=O)[C@]2(C)OO[C@@H]3C[C@@]12CCC3=O

InChIKey:

                        JENHNTUYAQEPPI-SWHYSGLUSA-N
                        
                    

InChI:

InChI=1S/C14H20O4/c1-12(2)6-5-11(16)13(3)14(12)7-4-9(15)10(8-14)17-18-13/h10H,4-8H2,1-3H3/t10-,13+,14+/m1/s1

Calculated Properties

ALogP:

2.204 lipophilicity

TPSA:

52.60 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.8571 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002872

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: CMNPD21017

Biological Activity Data

No bioactivity data available for this compound.

Back to Compounds