SCS-C003867

ethyl 2-(3,5-dibromo-4-ethoxy-1-hydroxy-4-methoxycyclohexa-2,5-dien-1-yl)acetate

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/s11172-011-0088-9 · Russian Chemical Bulletin

Drug-likeness (Lipinski Ro5)

Molecular Weight

414.1 Da

Threshold ≤ 500

ALogP

2.62

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C13H18Br2O5

Molecular Weight:

414.0900 Da

SMILES:

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

InChIKey:

                        MAXMLDHTQBMTTK-BETUJISGSA-N
                        
                    

InChI:

InChI=1S/C13H18Br2O5/c1-4-19-11(16)8-12(17)6-9(14)13(18-3,20-5-2)10(15)7-12/h6-7,17H,4-5,8H2,1-3H3/t12-,13+

Calculated Properties

ALogP:

2.621 lipophilicity

TPSA:

64.99 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.6154 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003867

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: CMNPD21328

Biological Activity Data

No bioactivity data available for this compound.

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