SCS-C004130

aplysinketal A

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: 10.3390/md9112316 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

413.1 Da

Threshold ≤ 500

ALogP

2.32

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C13H19Br2NO4

Molecular Weight:

413.1100 Da

SMILES:

CCCCO[C@]1(OC)C(Br)=C[C@](O)(CC(N)=O)C=C1Br

InChIKey:

                        IKUMLOOFWYUABH-JOCQHMNTSA-N
                        
                    

InChI:

InChI=1S/C13H19Br2NO4/c1-3-4-5-20-13(19-2)9(14)6-12(18,7-10(13)15)8-11(16)17/h6-7,18H,3-5,8H2,1-2H3,(H2,16,17)/t12-,13-

Calculated Properties

ALogP:

2.324 lipophilicity

TPSA:

81.78 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-C004130

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: CMNPD21324

Biological Activity Data

No bioactivity data available for this compound.

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