SCS-C002960

aeroplysinin 1

Chemical Structure

Loading 3D structure...

3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.

Download: SDF SMILES

Source Information

Pseudoceratina sp. (NA)

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Verongiida Family Pseudoceratinidae Genus Pseudoceratina Species NA

Hainan Island

DOI: 10.1039/p19720000016 · Journal of the Chemical Society, Perkin Transactions 1

Drug-likeness (Lipinski Ro5)

Molecular Weight

357.0 Da

Threshold ≤ 500

ALogP

0.50

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C9H11Br2NO4

Molecular Weight:

356.9980 Da

SMILES:

COC1=C(Br)[C@H](O)[C@](O)(CC(N)=O)C=C1Br

InChIKey:

                        KPHMWCROXZHPKY-DTWKUNHWSA-N
                        
                    

InChI:

InChI=1S/C9H11Br2NO4/c1-16-7-4(10)2-9(15,3-5(12)13)8(14)6(7)11/h2,8,14-15H,3H2,1H3,(H2,12,13)/t8-,9+/m0/s1

Calculated Properties

ALogP:

0.499 lipophilicity

TPSA:

92.78 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.4444 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002960

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: CMNPD998

Biological Activity Data

No bioactivity data available for this compound.

Back to Compounds