SCS-C002738

micrometam E

Pathway: Amino acids and Peptides | Shikimates and Phenylpropanoids Superclass: Phenylpropanoids (C6-C3) Class: Cinnamic acid amides

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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.

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Source Information

Micromelum falcatum (NA)

Kingdom Viridiplantae Phylum Streptophyta Class Magnoliopsida Order Sapindales Family Rutaceae Genus Micromelum Species Micromelum falcatum

Wenchang

DOI: 10.1016/j.bse.2014.05.018 · Biochemical Systematics and Ecology

Drug-likeness (Lipinski Ro5)

Molecular Weight

327.4 Da

Threshold ≤ 500

ALogP

2.96

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C19H21NO4

Molecular Weight:

327.3800 Da

SMILES:

COC(CN(C)C(=O)/C=C/c1ccc(O)cc1)c1ccc(O)cc1

InChIKey:

                        QPCZYADEALSAPY-LFYBBSHMSA-N
                        
                    

InChI:

InChI=1S/C19H21NO4/c1-20(13-18(24-2)15-6-10-17(22)11-7-15)19(23)12-5-14-3-8-16(21)9-4-14/h3-12,18,21-22H,13H2,1-2H3/b12-5+

Calculated Properties

ALogP:

2.957 lipophilicity

TPSA:

70.00 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (2 aromatic)

Chiral Centers:

Fsp³:

0.2105 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002738

NPClassifier Pathway:

Amino acids and Peptides Shikimates and Phenylpropanoids

NPClassifier Superclass:

Phenylpropanoids (C6-C3)

NPClassifier Class:

Cinnamic acid amides

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD25682

Biological Activity Data

No bioactivity data available for this compound.

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