SCS-C002736

micrometam C

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

431.5 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:

C23H29NO7

Molecular Weight:

431.4850 Da

SMILES:

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

InChIKey:

                        KTSZDMMLUBPDNF-ONNFQVAWSA-N
                        
                    

InChI:

InChI=1S/C23H29NO7/c1-24(23(28)10-4-17-3-9-20(27)21(15-17)29-2)16-22(31-14-13-30-12-11-25)18-5-7-19(26)8-6-18/h3-10,15,22,25-27H,11-14,16H2,1-2H3/b10-4+

Calculated Properties

ALogP:

2.345 lipophilicity

TPSA:

108.69 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (2 aromatic)

Chiral Centers:

Fsp³:

0.3478 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002736

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: CMNPD25680

Biological Activity Data

No bioactivity data available for this compound.

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