SCS-C002737

micrometam D

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

343.4 Da

Threshold ≤ 500

ALogP

2.31

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C19H21NO5

Molecular Weight:

343.3790 Da

SMILES:

COc1cc(/C=C/C(=O)N(C)CC(O)c2ccc(O)cc2)ccc1O

InChIKey:

                        OMVMCDNNZUWLJK-ONNFQVAWSA-N
                        
                    

InChI:

InChI=1S/C19H21NO5/c1-20(12-17(23)14-5-7-15(21)8-6-14)19(24)10-4-13-3-9-16(22)18(11-13)25-2/h3-11,17,21-23H,12H2,1-2H3/b10-4+

Calculated Properties

ALogP:

2.312 lipophilicity

TPSA:

90.23 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-C002737

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: CMNPD25681

Biological Activity Data

No bioactivity data available for this compound.

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