SCS-C003615

scedapin G

Pathway: Alkaloids Superclass: Tyrosine alkaloids Class: Phenylethylamines

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

Pseudallescheria boydii (NA)

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Microascales Family Microascaceae Genus Pseudallescheria Species Pseudallescheria boydii

Sanya

DOI: 10.1021/acs.orglett.7b02238 · Organic Letters

Drug-likeness (Lipinski Ro5)

Molecular Weight

387.4 Da

Threshold ≤ 500

ALogP

2.19

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C21H25NO6

Molecular Weight:

387.4320 Da

SMILES:

COc1ccc(C[C@H](NC=O)C(=O)Cc2cc(OC)c(OC)c(OC)c2)cc1

InChIKey:

                        ISLZSBCNTPPXAF-KRWDZBQOSA-N
                        
                    

InChI:

InChI=1S/C21H25NO6/c1-25-16-7-5-14(6-8-16)9-17(22-13-23)18(24)10-15-11-19(26-2)21(28-4)20(12-15)27-3/h5-8,11-13,17H,9-10H2,1-4H3,(H,22,23)/t17-/m0/s1

Calculated Properties

ALogP:

2.190 lipophilicity

TPSA:

83.09 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (2 aromatic)

Chiral Centers:

Fsp³:

0.3333 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003615

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

Tyrosine alkaloids

NPClassifier Class:

Phenylethylamines

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD29005

Biological Activity Data

No bioactivity data available for this compound.

Back to Compounds