SCS-C003858

2-(3,5-dibromo-4-ethoxy-1-hydroxy-4-methoxycyclohexa-2,5-dien-1-yl)-N-(1-ethoxyethyl)acetamide

Chemical Structure

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Source Information

Aplysina sp. (NA)

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Verongiida Family Aplysinidae Genus Aplysina Species NA

Ladd Reef

DOI: 10.1007/s10600-013-0508 · Chemistry of Natural Compounds

Drug-likeness (Lipinski Ro5)

Molecular Weight

457.2 Da

Threshold ≤ 500

ALogP

2.56

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H23Br2NO5

Molecular Weight:

457.1600 Da

SMILES:

CCOC(C)NC(=O)C[C@]1(O)C=C(Br)[C@@](OC)(OCC)C(Br)=C1

InChIKey:

                        XKSUTLAGTIILDT-BWXMKOSVSA-N
                        
                    

InChI:

InChI=1S/C15H23Br2NO5/c1-5-22-10(3)18-13(19)9-14(20)7-11(16)15(21-4,23-6-2)12(17)8-14/h7-8,10,20H,5-6,9H2,1-4H3,(H,18,19)/t10?,14-,15+

Calculated Properties

ALogP:

2.557 lipophilicity

TPSA:

77.02 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.6667 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003858

NPClassifier Pathway:

N/A

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

No classification

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD23821

Biological Activity Data

No bioactivity data available for this compound.

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