SCS-C003871

(3aS,6R,7S,7aR)-5,7-dibromo-6-ethoxy-3a-hydroxy-6-methoxy-7,7a-dihydro-3H-1-benzofuran-2-one

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

386.0 Da

Threshold ≤ 500

ALogP

1.47

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C11H14Br2O5

Molecular Weight:

386.0400 Da

SMILES:

CCO[C@@]1(OC)C(Br)=C[C@@]2(O)CC(=O)O[C@H]2[C@@H]1Br

InChIKey:

                        METYCVPWPKHKRD-MMWGEVLESA-N
                        
                    

InChI:

InChI=1S/C11H14Br2O5/c1-3-17-11(16-2)6(12)4-10(15)5-7(14)18-9(10)8(11)13/h4,8-9,15H,3,5H2,1-2H3/t8-,9-,10+,11-/m0/s1

Calculated Properties

ALogP:

1.468 lipophilicity

TPSA:

64.99 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.7273 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003871

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: CMNPD21336

Biological Activity Data

No bioactivity data available for this compound.

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