SCS-C002734

micrometam A

Pathway: Shikimates and Phenylpropanoids Superclass: Phenylpropanoids (C6-C3) Class: Cinnamic acid amides

Chemical Structure

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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

313.4 Da

Threshold ≤ 500

ALogP

2.30

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C18H19NO4

Molecular Weight:

313.3530 Da

SMILES:

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

InChIKey:

                        MIJVOIYIPNJYSV-NYYWCZLTSA-N
                        
                    

InChI:

InChI=1S/C18H19NO4/c1-19(12-17(22)14-5-9-16(21)10-6-14)18(23)11-4-13-2-7-15(20)8-3-13/h2-11,17,20-22H,12H2,1H3/b11-4+

Calculated Properties

ALogP:

2.303 lipophilicity

TPSA:

81.00 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (2 aromatic)

Chiral Centers:

Fsp³:

0.1667 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002734

NPClassifier Pathway:

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: CMNPD25678

Biological Activity Data

No bioactivity data available for this compound.

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