SCS-C003300

(3aR,6aS)-3a-ethoxy-1-methyl-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-b]pyrrol-5-one

Pathway: Alkaloids

Chemical Structure

Structure of (3aR,6aS)-3a-ethoxy-1-methyl-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-b]pyrrol-5-one

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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/b906091j · Natural Product Reports

Drug-likeness (Lipinski Ro5)

Molecular Weight

184.2 Da

Threshold ≤ 500

ALogP

-0.06

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C9H16N2O2

Molecular Weight:

184.2390 Da

SMILES:

CCO[C@@]12CCN(C)[C@@H]1NC(=O)C2

InChIKey:

                        HTMVLFZDOAIJQD-DTWKUNHWSA-N
                        
                    

InChI:

InChI=1S/C9H16N2O2/c1-3-13-9-4-5-11(2)8(9)10-7(12)6-9/h8H,3-6H2,1-2H3,(H,10,12)/t8-,9+/m0/s1

Calculated Properties

ALogP:

-0.057 lipophilicity

TPSA:

41.57 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.8889 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003300

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD17962

Biological Activity Data

No bioactivity data available for this compound.

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