SCS-C008018

eurotamine E

Pathway: Alkaloids Superclass: Nicotinic acid alkaloids Class: Pyridine alkaloids

Chemical Structure

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Source Information

Eurotium sp. (gorgonian-derived fungus)

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

South China Sea

DOI: 10.1021/acs.orglett.5c03641 · Organic Letters

Drug-likeness (Lipinski Ro5)

Molecular Weight

339.5 Da

Threshold ≤ 500

ALogP

5.19

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C22H29NO2

Molecular Weight:

339.4790 Da

SMILES:

C/C=C/CCCCC1(O)C=C(CC=C(C)C)C(=O)c2cnc(C)cc21

InChIKey:

                        BZOADQUQHUBVJE-AATRIKPKSA-N
                        
                    

InChI:

InChI=1S/C22H29NO2/c1-5-6-7-8-9-12-22(25)14-18(11-10-16(2)3)21(24)19-15-23-17(4)13-20(19)22/h5-6,10,13-15,25H,7-9,11-12H2,1-4H3/b6-5+

Calculated Properties

ALogP:

5.193 lipophilicity

TPSA:

50.19 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.4545 fraction sp³ carbon

Database Information

Compound ID:

SCS-C008018

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

Nicotinic acid alkaloids

NPClassifier Class:

Pyridine alkaloids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

No bioactivity data available for this compound.

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