Natural Product: NPC262962

Natural Product ID:  NPC262962
Common Name:   Monoethanolamine
IUPAC Name:   2-aminoethanol
Synonyms:   Monoethanolamine; Monoethanolamine Oleate
Molecular Formula:   C2H7NO
Standard InCHIKey:  HZAXFHJVJLSVMW-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2
Canonical SMILES:  NCCO
First Find Year:  
Max Developmental Stage:  
Synthetic Gene Cluster:   ;

  Species Source

Organism ID Organism Name Taxonomy Level Family SuperKingdom Isolation Part Collection Location Collection Time Reference
NPO28964 Astragalus verrucosus Species Fabaceae Eukaryota UNPD*
NPO28945 Dahlia tenuicaulis Species Asteraceae Eukaryota UNPD*
NPO29376 Rhinoceros unicornis Species Rhinocerotidae Eukaryota UNPD*
NPO1797 Homo sapiens Species Hominidae Eukaryota blood Geigy Scientific Tables, 8th Rev edition. Edited by C. Lentner, West Cadwell, N.J.: Medical education Div., Ciba-Geigy Corp., Basel, Switzerland c1981-1992.
NPO1797 Homo sapiens Species Hominidae Eukaryota cerebrospinal fluid Geigy Scientific Tables, 8th Rev edition. Edited by C. Lentner, West Cadwell, N.J.: Medical education Div., Ciba-Geigy Corp., Basel, Switzerland c1981-1992.
NPO1797 Homo sapiens Species Hominidae Eukaryota PMID[24023812]
NPO1797 Homo sapiens Species Hominidae Eukaryota urine PMID[19309105]
NPO1797 Homo sapiens Species Hominidae Eukaryota saliva PMID[20300169]
NPO1797 Homo sapiens Species Hominidae Eukaryota breast milk PMID[24027187]
NPO1797 Homo sapiens Species Hominidae Eukaryota Faeces PMID[21761941]
NPO20338 Mus musculus Species Muridae Eukaryota PMID[19425150]
NPO20831 Rhinoceros sumatrensis Species Rhinocerotidae Eukaryota TCM_Taiwan*
NPO29376 Rhinoceros unicornis Species Rhinocerotidae Eukaryota TCM_Taiwan*
NPO31420 Rhinoceros sondalcus Species Rhinocerotidae Eukaryota TCM_Taiwan*
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria PMID[21988831]
NPO26505 Cola acuminata Species Malvaceae Eukaryota UNPD*
NPO28999 Schizothrix calcicola Species Schizotrichaceae Bacteria UNPD*
NPO29325 Lappa officinalis NA NA NA UNPD*
NPO29117 Drimys confertifolia Species Winteraceae Eukaryota UNPD*
NPO25448 Ababaena flos-aquae NA NA NA UNPD*
NPO29639 Aucklandiae radix NA NA NA TCMSP*
NPO8707.1 Pueraria montana var. lobata Varieties Fabaceae Eukaryota TM-MC*
NPO523 Tussilago farfara Species Asteraceae Eukaryota TM-MC*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT4543 Individual Protein Creatine transporter Rattus norvegicus Ki = 903000 nM 15149650
NPT3043 Individual Protein Choline transporter Mus musculus Ki = 150003019.1 nM 20637607
NPT210 Individual Protein Thyroid stimulating hormone receptor Homo sapiens Potency = 39810.7 nM PubChem BioAssay data set
NPT94 Individual Protein Aldehyde dehydrogenase 1A1 Homo sapiens Potency = 39810.7 nM PubChem BioAssay data set
NPT108 Individual Protein Estrogen receptor alpha Homo sapiens Potency 12589.3 nM PubChem BioAssay data set
NPT106 Individual Protein Peroxisome proliferator-activated receptor delta Homo sapiens Potency 31622.8 nM PubChem BioAssay data set
NPT106 Individual Protein Peroxisome proliferator-activated receptor delta Homo sapiens Potency 44668.4 nM PubChem BioAssay data set
NPT153 Individual Protein Androgen Receptor Homo sapiens Potency 54947.7 nM PubChem BioAssay data set
NPT153 Individual Protein Androgen Receptor Homo sapiens Potency 121971.5 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 61652.4 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 489.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 68589.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 4897.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 5446.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 6859 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 1949.4 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 11220.2 nM PubChem BioAssay data set
NPT152 Individual Protein Nuclear factor erythroid 2-related factor 2 Homo sapiens Potency 38570.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 12299.8 nM PubChem BioAssay data set
NPT106 Individual Protein Peroxisome proliferator-activated receptor delta Homo sapiens Potency 21875.1 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 48557.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 1368.5 nM PubChem BioAssay data set
NPT153 Individual Protein Androgen Receptor Homo sapiens Potency 38895.2 nM PubChem BioAssay data set
NPT162 Individual Protein Heat shock protein beta-1 Homo sapiens Potency 48972.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 21872.4 nM PubChem BioAssay data set
NPT153 Individual Protein Androgen Receptor Homo sapiens Potency 61130.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 7760.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 30899.4 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 27306 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 61130.6 nM PubChem BioAssay data set
NPT106 Individual Protein Peroxisome proliferator-activated receptor delta Homo sapiens Potency 12299.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 69.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 54947.7 nM PubChem BioAssay data set
NPT163 Individual Protein Nuclear factor NF-kappa-B p105 subunit Homo sapiens Potency 61644.8 nM PubChem BioAssay data set
NPT74 Individual Protein Proto-oncogene c-JUN Homo sapiens Potency 61652.4 nM PubChem BioAssay data set
NPT2 Others Unspecified AC50 11220.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 3.5 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 17373.9 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 9770 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 1087.1 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 9688.5 nM PubChem BioAssay data set
NPT2 Others Unspecified AC50 1412.5 nM PubChem BioAssay data set
NPT2 Others Unspecified AC50 1258.9 nM PubChem BioAssay data set

  Similar Natural Products in NPASS

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient

●  The left chart: Distribution of similarity level between NPC262962 and all remaining natural products in the NPASS database.
●  The right table: Most similar natural products (Tc>=0.56 or Top200).

Similarity Score Similarity Level Natural Product ID
0.8214 Intermediate Similarity NPC141902
0.7931 Intermediate Similarity NPC84444
0.7931 Intermediate Similarity NPC145217
0.7419 Intermediate Similarity NPC328729
0.6562 Remote Similarity NPC292422
0.6333 Remote Similarity NPC136014
0.6333 Remote Similarity NPC126681
0.625 Remote Similarity NPC313303
0.6129 Remote Similarity NPC304836
0.6053 Remote Similarity NPC226265
0.6053 Remote Similarity NPC219143
0.5938 Remote Similarity NPC325909
0.5806 Remote Similarity NPC65940
0.5641 Remote Similarity NPC105488

  Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

●  The left chart: Distribution of similarity level between NPC262962 and all drugs/candidates.
●  The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

Similarity Score Similarity Level Drug ID Developmental Stage
0.7419 Intermediate Similarity NPD8556 Phase 3
0.6333 Remote Similarity NPD8821 Approved
0.6333 Remote Similarity NPD9262 Approved
0.6333 Remote Similarity NPD8819 Approved
0.6333 Remote Similarity NPD7371 Approved
0.6333 Remote Similarity NPD8817 Phase 3
0.6333 Remote Similarity NPD8818 Approved
0.6333 Remote Similarity NPD110 Approved
0.6333 Remote Similarity NPD8820 Approved
0.625 Remote Similarity NPD8558 Approved
0.625 Remote Similarity NPD8557 Approved
0.6176 Remote Similarity NPD9112 Discontinued
0.6129 Remote Similarity NPD9060 Approved
0.6053 Remote Similarity NPD8216 Approved
0.6053 Remote Similarity NPD8217 Clinical (unspecified phase)
0.5667 Remote Similarity NPD7367 Approved
0.5667 Remote Similarity NPD51 Approved
0.5667 Remote Similarity NPD7368 Approved
0.5641 Remote Similarity NPD8198 Approved
0.5641 Remote Similarity NPD8197 Approved

Structure

External Identifiers

PubChem CID   700
ChEMBL   CHEMBL104943
ZINC  

Physicochemical Properties

Molecular Weight:  61.05
ALogP:  -1.187
MLogP:  1.46
XLogP:  -1.275
# Rotatable Bonds:  3
Polar Surface Area:  46.25
# H-Bond Aceptor:  2
# H-Bond Donor:  2
# Rings:  0
# Heavy Atoms:  4

Download Data

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