Natural Product: NPC119655

Natural Product ID:  NPC119655
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C22H31NO
Standard InCHIKey:  UZBWCKBPXRODJT-UFDOCAHHSA-N
Standard InCHI:  InChI=1S/C22H31NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h6-7,10-13,16-19,21H,4-5,14-15,20H2,1-3H3,(H,23,24)/b7-6-,11-10-,13-12+,17-16+,19-18+
Canonical SMILES:  CCC/C=CC#C/C=CC=CCC/C=C/C=C/C(=NCC(C)C)O
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
NPO15033 Emiliania huxleyi Species Noelaerhabdaceae Eukaryota UNPD*
NPO15606 Smyrnium olusatrum Species Apiaceae Eukaryota UNPD*
NPO18553.1 Heliopsis helianthoides Under-species NA NA PMID[24972328]
NPO18988 Lepidium meyenii Species Brassicaceae Eukaryota PMID[24972328]
NPO15418 Canavalia obtusifolia Species Fabaceae Eukaryota UNPD*
NPO17854 Neobeguea mahafalensis Species Meliaceae Eukaryota UNPD*
NPO22240 Microbulbifer variabilis Species Microbulbiferaceae Bacteria UNPD*
NPO16716 Gracilaria edulis Species Gracilariaceae Eukaryota UNPD*
NPO16935 Heliopsis buphthalmoides Species Asteraceae Eukaryota UNPD*
NPO6745 Montanoa leucantha Species Asteraceae Eukaryota UNPD*
NPO15775 Kielmeyera pumila Species Calophyllaceae Eukaryota UNPD*
NPO3631 Euphorbia boetica Species Euphorbiaceae Eukaryota UNPD*
NPO18095 Siphocampylus macropodus Species Campanulaceae Eukaryota UNPD*
NPO17463 Geijera balansae Species Rutaceae Eukaryota UNPD*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT1287 Individual Protein Cannabinoid CB2 receptor Homo sapiens Ki = 9180 nM 24972328
NPT232 Individual Protein Cannabinoid CB1 receptor Homo sapiens Ki = 8600 nM 24972328
NPT2985 Individual Protein Monoglyceride lipase Mus musculus IC50 > 100000 nM 24972328
NPT1418 Individual Protein Anandamide amidohydrolase Homo sapiens IC50 = 17780 nM 24972328
NPT2 Others Unspecified IC50 = 2450 nM 24972328

  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 NPC119655 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
0.98 High Similarity NPC167759
0.98 High Similarity NPC305288
0.98 High Similarity NPC56028
0.98 High Similarity NPC163912
0.9608 High Similarity NPC471991
0.9592 High Similarity NPC304223
0.9592 High Similarity NPC267340
0.9592 High Similarity NPC145032
0.9592 High Similarity NPC54542
0.9592 High Similarity NPC243539
0.9423 High Similarity NPC477049
0.9412 High Similarity NPC123669
0.9388 High Similarity NPC267692
0.9388 High Similarity NPC307435
0.9216 High Similarity NPC303672
0.902 High Similarity NPC195986
0.8868 High Similarity NPC471992
0.8868 High Similarity NPC297020
0.8868 High Similarity NPC273023
0.8704 High Similarity NPC261158
0.8704 High Similarity NPC104138
0.8704 High Similarity NPC24216
0.8704 High Similarity NPC306420
0.8679 High Similarity NPC246519
0.8679 High Similarity NPC124382
0.8679 High Similarity NPC13011
0.8679 High Similarity NPC14234
0.8679 High Similarity NPC184014
0.8679 High Similarity NPC44193
0.8679 High Similarity NPC269800
0.8679 High Similarity NPC132669
0.8103 Intermediate Similarity NPC6795
0.7931 Intermediate Similarity NPC312826
0.7895 Intermediate Similarity NPC245650
0.7885 Intermediate Similarity NPC91044
0.7541 Intermediate Similarity NPC471023
0.75 Intermediate Similarity NPC309877
0.746 Intermediate Similarity NPC187315
0.7419 Intermediate Similarity NPC235311
0.7419 Intermediate Similarity NPC253468
0.7333 Intermediate Similarity NPC150505
0.7333 Intermediate Similarity NPC74617
0.7302 Intermediate Similarity NPC477525
0.7258 Intermediate Similarity NPC77891
0.7188 Intermediate Similarity NPC315141
0.7188 Intermediate Similarity NPC129995
0.7119 Intermediate Similarity NPC4881
0.7115 Intermediate Similarity NPC470439
0.7115 Intermediate Similarity NPC86121
0.7097 Intermediate Similarity NPC324077
0.6935 Remote Similarity NPC130807
0.6866 Remote Similarity NPC471022
0.6825 Remote Similarity NPC273614
0.6613 Remote Similarity NPC210999
0.6604 Remote Similarity NPC206906
0.6571 Remote Similarity NPC314678
0.6562 Remote Similarity NPC29468
0.6545 Remote Similarity NPC299114
0.6462 Remote Similarity NPC182758
0.6429 Remote Similarity NPC180575
0.6393 Remote Similarity NPC242930
0.6364 Remote Similarity NPC138935
0.6232 Remote Similarity NPC249713
0.6102 Remote Similarity NPC328784
0.6102 Remote Similarity NPC291437
0.6094 Remote Similarity NPC321030
0.6094 Remote Similarity NPC325734
0.6026 Remote Similarity NPC14326
0.6 Remote Similarity NPC71053
0.6 Remote Similarity NPC325550
0.6 Remote Similarity NPC59408
0.6 Remote Similarity NPC304151
0.6 Remote Similarity NPC329003
0.6 Remote Similarity NPC326524
0.5965 Remote Similarity NPC269074
0.5915 Remote Similarity NPC45060
0.5915 Remote Similarity NPC280065
0.5915 Remote Similarity NPC291196
0.5915 Remote Similarity NPC103712
0.5902 Remote Similarity NPC208638
0.5844 Remote Similarity NPC314854
0.5844 Remote Similarity NPC313911
0.5818 Remote Similarity NPC269823
0.5806 Remote Similarity NPC61177
0.5741 Remote Similarity NPC103213
0.5741 Remote Similarity NPC182840
0.5741 Remote Similarity NPC255042
0.5741 Remote Similarity NPC29091
0.5741 Remote Similarity NPC15934
0.5738 Remote Similarity NPC261571
0.5735 Remote Similarity NPC477106
0.5735 Remote Similarity NPC316674
0.5714 Remote Similarity NPC256766
0.5714 Remote Similarity NPC213538
0.5714 Remote Similarity NPC110732
0.569 Remote Similarity NPC276825
0.5667 Remote Similarity NPC153538
0.5667 Remote Similarity NPC85079
0.5667 Remote Similarity NPC31194
0.5667 Remote Similarity NPC248884
0.5645 Remote Similarity NPC49494
0.5645 Remote Similarity NPC188341
0.5636 Remote Similarity NPC145077
0.5636 Remote Similarity NPC56917
0.5625 Remote Similarity NPC474644
0.5614 Remote Similarity NPC116934
0.561 Remote Similarity NPC3210
0.56 Remote Similarity NPC288086

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC119655 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
0.625 Remote Similarity NPD860 Phase 2
0.5932 Remote Similarity NPD4220 Pre-registration

Structure

External Identifiers

PubChem CID  
ChEMBL   CHEMBL3314941
ZINC  

Physicochemical Properties

Molecular Weight:  325.24
ALogP:  3.6315
MLogP:  3.66
XLogP:  7.557
# Rotatable Bonds:  14
Polar Surface Area:  32.59
# H-Bond Aceptor:  2
# H-Bond Donor:  1
# Rings:  0
# Heavy Atoms:  24

Download Data

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Structure MOL file  
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Biological Activities  
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