SCS-C002735

micrometam B

Pathway: Shikimates and Phenylpropanoids

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

401.5 Da

Threshold ≤ 500

ALogP

2.34

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C22H27NO6

Molecular Weight:

401.4590 Da

SMILES:

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

InChIKey:

                        RPXFUCRCSXDWEY-NYYWCZLTSA-N
                        
                    

InChI:

InChI=1S/C22H27NO6/c1-23(22(27)11-4-17-2-7-19(25)8-3-17)16-21(29-15-14-28-13-12-24)18-5-9-20(26)10-6-18/h2-11,21,24-26H,12-16H2,1H3/b11-4+

Calculated Properties

ALogP:

2.336 lipophilicity

TPSA:

99.46 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (2 aromatic)

Chiral Centers:

Fsp³:

0.3182 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002735

NPClassifier Pathway:

Shikimates and Phenylpropanoids

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: CMNPD25679

Biological Activity Data

No bioactivity data available for this compound.

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