SCS-C002572

emeriphenolicin D

Pathway: Alkaloids Superclass: Pseudoalkaloids Class: Isoindole alkaloids

Chemical Structure

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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

399.5 Da

Threshold ≤ 500

ALogP

5.44

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C24H33NO4

Molecular Weight:

399.5310 Da

SMILES:

COc1c2c(cc(O)c1OC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=O)NC2

InChIKey:

                        QQJUOXNBECRACA-VZRGJMDUSA-N
                        
                    

InChI:

InChI=1S/C24H33NO4/c1-16(2)8-6-9-17(3)10-7-11-18(4)12-13-29-23-21(26)14-19-20(22(23)28-5)15-25-24(19)27/h8,10,12,14,26H,6-7,9,11,13,15H2,1-5H3,(H,25,27)/b17-10+,18-12+

Calculated Properties

ALogP:

5.442 lipophilicity

TPSA:

67.79 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.4583 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002572

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: CMNPD20981

Biological Activity Data

No bioactivity data available for this compound.

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