SCS-C002571

emeriphenolicin C

Pathway: Alkaloids Superclass: Pseudoalkaloids Class: Isoindole alkaloids

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

Emericella sp. (NA)

Kingdom Fungi Phylum Ascomycota Class Eurotiomycetes Order Eurotiales Family Aspergillaceae Genus Emericella Species NA

Haikou

DOI: 10.1016/j.phytochem.2011.04.014 · Phytochemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

447.6 Da

Threshold ≤ 500

ALogP

3.91

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C25H37NO6

Molecular Weight:

447.5720 Da

SMILES:

COc1cc2c(c(OC)c1OC/C=C(\C)CC/C=C(\C)CC[C@@H](O)C(C)(C)O)CNC2=O

InChIKey:

                        HUPCLVPOGQIJQN-LIWSNNFWSA-N
                        
                    

InChI:

InChI=1S/C25H37NO6/c1-16(10-11-21(27)25(3,4)29)8-7-9-17(2)12-13-32-23-20(30-5)14-18-19(22(23)31-6)15-26-24(18)28/h8,12,14,21,27,29H,7,9-11,13,15H2,1-6H3,(H,26,28)/b16-8+,17-12+/t21-/m1/s1

Calculated Properties

ALogP:

3.911 lipophilicity

TPSA:

97.25 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.5600 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002571

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

Pseudoalkaloids

NPClassifier Class:

Isoindole alkaloids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD20980

Biological Activity Data

No bioactivity data available for this compound.

Back to Compounds