SCS-C001500

O-demethylrenierone

Pathway: Alkaloids Superclass: Nicotinic acid alkaloids Class: Pyridine alkaloids

Chemical Structure

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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

Jorunna funebris (nudibranch)

Kingdom Metazoa Phylum Mollusca Class Gastropoda Order Nudibranchia Family Discodorididae Genus Jorunna Species Jorunna funebris

Xidao Island · -15-20m

DOI: 10.1007/s42995-021-00096-w · Marine Life Science & Technology

Drug-likeness (Lipinski Ro5)

Molecular Weight

301.3 Da

Threshold ≤ 500

ALogP

2.15

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C16H15NO5

Molecular Weight:

301.2900 Da

SMILES:

C/C=C(/C)C(=O)OCc1nccc2c1C(=O)C(=O)C(C)=C2O

InChIKey:

                        UHGGVLIEIYEISB-YWEYNIOJSA-N
                        
                    

InChI:

InChI=1S/C16H15NO5/c1-4-8(2)16(21)22-7-11-12-10(5-6-17-11)13(18)9(3)14(19)15(12)20/h4-6,18H,7H2,1-3H3/b8-4-

Calculated Properties

ALogP:

2.145 lipophilicity

TPSA:

93.56 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.2500 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001500

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

Nicotinic acid alkaloids

NPClassifier Class:

Pyridine alkaloids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

No bioactivity data available for this compound.

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