Natural Product: NPC471991

Natural Product ID:  NPC471991
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C20H27NO
Standard InCHIKey:  SGRIYIPZNBGXKS-PVKYBCDNSA-N
Standard InCHI:  InChI=1S/C20H27NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19(2)3/h9-10,14-17,19H,8,11-13,18H2,1-3H3,(H,21,22)/b10-9-,15-14+,17-16+
Canonical SMILES:  CC#CC#CC/C=CCCC/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
NPO18553.1 Heliopsis helianthoides Under-species NA NA PMID[24972328]
NPO18988 Lepidium meyenii Species Brassicaceae Eukaryota PMID[24972328]

  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 = 22550 nM PubChem BioAssay data set
NPT232 Individual Protein Cannabinoid CB1 receptor Homo sapiens Ki > 20000 nM PubChem BioAssay data set
NPT2 Others Unspecified IC50 = 4330 nM 24844534
NPT2985 Individual Protein Monoglyceride lipase Mus musculus IC50 > 100000 nM 23876104
NPT1418 Individual Protein Anandamide amidohydrolase Homo sapiens IC50 = 12300 nM DrugMatrix in vitro pharmacology data

  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 NPC471991 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
0.9804 High Similarity NPC56028
0.9804 High Similarity NPC163912
0.9804 High Similarity NPC167759
0.9804 High Similarity NPC305288
0.9608 High Similarity NPC119655
0.9434 High Similarity NPC477049
0.9423 High Similarity NPC123669
0.9231 High Similarity NPC303672
0.9216 High Similarity NPC267340
0.9216 High Similarity NPC304223
0.9216 High Similarity NPC54542
0.9216 High Similarity NPC243539
0.9216 High Similarity NPC145032
0.9057 High Similarity NPC124382
0.9057 High Similarity NPC13011
0.9038 High Similarity NPC195986
0.902 High Similarity NPC267692
0.902 High Similarity NPC307435
0.8889 High Similarity NPC273023
0.8889 High Similarity NPC297020
0.8889 High Similarity NPC471992
0.8727 High Similarity NPC261158
0.8727 High Similarity NPC24216
0.8727 High Similarity NPC306420
0.8727 High Similarity NPC104138
0.8364 Intermediate Similarity NPC132669
0.8364 Intermediate Similarity NPC14234
0.8364 Intermediate Similarity NPC184014
0.8364 Intermediate Similarity NPC246519
0.8364 Intermediate Similarity NPC44193
0.8364 Intermediate Similarity NPC269800
0.8136 Intermediate Similarity NPC6795
0.7966 Intermediate Similarity NPC312826
0.7833 Intermediate Similarity NPC309877
0.7627 Intermediate Similarity NPC245650
0.7593 Intermediate Similarity NPC91044
0.7581 Intermediate Similarity NPC471023
0.75 Intermediate Similarity NPC187315
0.7344 Intermediate Similarity NPC477525
0.7231 Intermediate Similarity NPC129995
0.7231 Intermediate Similarity NPC315141
0.7188 Intermediate Similarity NPC253468
0.7188 Intermediate Similarity NPC235311
0.7167 Intermediate Similarity NPC4881
0.7143 Intermediate Similarity NPC324077
0.7097 Intermediate Similarity NPC150505
0.7097 Intermediate Similarity NPC74617
0.7031 Intermediate Similarity NPC77891
0.6984 Remote Similarity NPC130807
0.6912 Remote Similarity NPC471022
0.6852 Remote Similarity NPC470439
0.6852 Remote Similarity NPC86121
0.6786 Remote Similarity NPC180575
0.6667 Remote Similarity NPC206906
0.6667 Remote Similarity NPC210999
0.662 Remote Similarity NPC314678
0.6615 Remote Similarity NPC29468
0.6615 Remote Similarity NPC273614
0.6515 Remote Similarity NPC182758
0.6452 Remote Similarity NPC242930
0.6441 Remote Similarity NPC328784
0.6441 Remote Similarity NPC291437
0.6429 Remote Similarity NPC138935
0.6364 Remote Similarity NPC304151
0.6316 Remote Similarity NPC299114
0.6316 Remote Similarity NPC269074
0.6286 Remote Similarity NPC249713
0.6154 Remote Similarity NPC321030
0.6154 Remote Similarity NPC325734
0.6076 Remote Similarity NPC14326
0.6066 Remote Similarity NPC59408
0.6066 Remote Similarity NPC71053
0.6061 Remote Similarity NPC329003
0.6061 Remote Similarity NPC326524
0.6061 Remote Similarity NPC325550
0.6034 Remote Similarity NPC276825
0.6032 Remote Similarity NPC110732
0.6 Remote Similarity NPC248884
0.6 Remote Similarity NPC153538
0.6 Remote Similarity NPC31194
0.6 Remote Similarity NPC85079
0.5972 Remote Similarity NPC280065
0.5972 Remote Similarity NPC291196
0.5972 Remote Similarity NPC103712
0.5972 Remote Similarity NPC45060
0.5968 Remote Similarity NPC208638
0.5938 Remote Similarity NPC474644
0.5932 Remote Similarity NPC55063
0.5932 Remote Similarity NPC35141
0.5932 Remote Similarity NPC19834
0.5932 Remote Similarity NPC124183
0.5902 Remote Similarity NPC72699
0.5902 Remote Similarity NPC474642
0.5902 Remote Similarity NPC473913
0.5902 Remote Similarity NPC249670
0.5897 Remote Similarity NPC314854
0.5897 Remote Similarity NPC313911
0.5893 Remote Similarity NPC269823
0.5873 Remote Similarity NPC61177
0.5873 Remote Similarity NPC34577
0.5862 Remote Similarity NPC101616
0.5846 Remote Similarity NPC474643
0.5846 Remote Similarity NPC473865
0.5818 Remote Similarity NPC29091
0.5818 Remote Similarity NPC103213
0.5818 Remote Similarity NPC182840
0.5818 Remote Similarity NPC15934
0.5818 Remote Similarity NPC255042
0.5806 Remote Similarity NPC151782
0.5806 Remote Similarity NPC261571
0.5806 Remote Similarity NPC93639
0.5797 Remote Similarity NPC477106
0.5797 Remote Similarity NPC316674
0.5789 Remote Similarity NPC213538
0.5789 Remote Similarity NPC256766
0.5758 Remote Similarity NPC472445
0.5738 Remote Similarity NPC471280
0.5738 Remote Similarity NPC125122
0.5738 Remote Similarity NPC302310
0.5738 Remote Similarity NPC471275
0.5738 Remote Similarity NPC471276
0.5714 Remote Similarity NPC142092
0.5714 Remote Similarity NPC27444
0.5714 Remote Similarity NPC103236
0.5714 Remote Similarity NPC49494
0.5714 Remote Similarity NPC188341
0.5714 Remote Similarity NPC329762
0.569 Remote Similarity NPC116934
0.5663 Remote Similarity NPC3210
0.5658 Remote Similarity NPC288086
0.5645 Remote Similarity NPC199286
0.5645 Remote Similarity NPC471281
0.5645 Remote Similarity NPC477727

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC471991 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
0.6034 Remote Similarity NPD860 Phase 2
0.6 Remote Similarity NPD4220 Pre-registration

Structure

External Identifiers

PubChem CID  
ChEMBL   CHEMBL3314942
ZINC  

Physicochemical Properties

Molecular Weight:  297.21
ALogP:  3.9426
MLogP:  3.44
XLogP:  6.391
# Rotatable Bonds:  12
Polar Surface Area:  32.59
# H-Bond Aceptor:  2
# H-Bond Donor:  1
# Rings:  0
# Heavy Atoms:  22

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
Source Organisms  
Biological Activities  
Similar NPs/Drugs