Natural Product: NPC471022

Natural Product ID:  NPC471022
Common Name:   6-Hydroxy-N-(2-Hydroxy-2-Methylpropyl)-11-Oxododeca-2,7,9-Trienamide
IUPAC Name:   (2E,7E,9E)-6-hydroxy-N-(2-hydroxy-2-methylpropyl)-11-oxododeca-2,7,9-trienamide
Synonyms:  
Molecular Formula:   C16H25NO4
Standard InCHIKey:  VCRNTFWOWYDPLY-LPPZWSRQSA-N
Standard InCHI:  InChI=1S/C16H25NO4/c1-13(18)8-4-5-9-14(19)10-6-7-11-15(20)17-12-16(2,3)21/h4-5,7-9,11,14,19,21H,6,10,12H2,1-3H3,(H,17,20)/b8-4+,9-5+,11-7+
Canonical SMILES:  OC(/C=C/C=C/C(=O)C)CC/C=C/C(=NCC(O)(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
NPO33007 nepalese zanthoxylum armatum Species NA NA pericarp PMID[23268719]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified Inhibition = 52 % 11087575
NPT3942 Protein Family Peroxisome proliferator-activated receptor Homo sapiens EC50 = 19100 nM 10.6019/CHEMBL1201861
NPT2 Others Unspecified Activity = 75 % 19902967
NPT2 Others Unspecified GI = 52 % 18993063

  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 NPC471022 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
0.9062 High Similarity NPC471023
0.8358 Intermediate Similarity NPC235311
0.8358 Intermediate Similarity NPC253468
0.8209 Intermediate Similarity NPC77891
0.8 Intermediate Similarity NPC245650
0.7812 Intermediate Similarity NPC246519
0.7812 Intermediate Similarity NPC269800
0.7812 Intermediate Similarity NPC184014
0.7812 Intermediate Similarity NPC14234
0.7812 Intermediate Similarity NPC132669
0.7812 Intermediate Similarity NPC44193
0.7761 Intermediate Similarity NPC74617
0.7761 Intermediate Similarity NPC150505
0.7647 Intermediate Similarity NPC6795
0.7606 Intermediate Similarity NPC315141
0.7606 Intermediate Similarity NPC129995
0.7536 Intermediate Similarity NPC273614
0.75 Intermediate Similarity NPC312826
0.7467 Intermediate Similarity NPC314678
0.7465 Intermediate Similarity NPC477525
0.7143 Intermediate Similarity NPC130807
0.7125 Intermediate Similarity NPC314854
0.7125 Intermediate Similarity NPC313911
0.7123 Intermediate Similarity NPC187315
0.7121 Intermediate Similarity NPC303672
0.7077 Intermediate Similarity NPC304223
0.7077 Intermediate Similarity NPC54542
0.7077 Intermediate Similarity NPC145032
0.7077 Intermediate Similarity NPC267340
0.7077 Intermediate Similarity NPC243539
0.7 Intermediate Similarity NPC175614
0.697 Remote Similarity NPC195986
0.6923 Remote Similarity NPC267692
0.6923 Remote Similarity NPC307435
0.6912 Remote Similarity NPC273023
0.6912 Remote Similarity NPC471991
0.6912 Remote Similarity NPC242930
0.6912 Remote Similarity NPC297020
0.6912 Remote Similarity NPC471992
0.6866 Remote Similarity NPC119655
0.6842 Remote Similarity NPC103712
0.6842 Remote Similarity NPC291196
0.6812 Remote Similarity NPC306420
0.6812 Remote Similarity NPC104138
0.6812 Remote Similarity NPC324224
0.6812 Remote Similarity NPC472808
0.6812 Remote Similarity NPC261158
0.6812 Remote Similarity NPC24216
0.6806 Remote Similarity NPC29468
0.6765 Remote Similarity NPC163912
0.6765 Remote Similarity NPC167759
0.6765 Remote Similarity NPC305288
0.6765 Remote Similarity NPC56028
0.6714 Remote Similarity NPC71755
0.6712 Remote Similarity NPC477106
0.6711 Remote Similarity NPC249713
0.6709 Remote Similarity NPC288086
0.6703 Remote Similarity NPC233273
0.6703 Remote Similarity NPC205546
0.6703 Remote Similarity NPC50902
0.662 Remote Similarity NPC321030
0.6571 Remote Similarity NPC477049
0.6548 Remote Similarity NPC277341
0.6548 Remote Similarity NPC226982
0.6528 Remote Similarity NPC329003
0.6528 Remote Similarity NPC325550
0.6528 Remote Similarity NPC326524
0.6522 Remote Similarity NPC189764
0.6522 Remote Similarity NPC300121
0.6522 Remote Similarity NPC123669
0.6512 Remote Similarity NPC475975
0.6479 Remote Similarity NPC268185
0.6447 Remote Similarity NPC146811
0.6429 Remote Similarity NPC472433
0.6429 Remote Similarity NPC317899
0.6418 Remote Similarity NPC328784
0.6418 Remote Similarity NPC291437
0.6418 Remote Similarity NPC225974
0.6418 Remote Similarity NPC288381
0.6418 Remote Similarity NPC20934
0.641 Remote Similarity NPC143396
0.641 Remote Similarity NPC280065
0.641 Remote Similarity NPC236208
0.641 Remote Similarity NPC45060
0.6389 Remote Similarity NPC325734
0.6351 Remote Similarity NPC26810
0.6324 Remote Similarity NPC59408
0.6324 Remote Similarity NPC71053
0.6316 Remote Similarity NPC7940
0.6301 Remote Similarity NPC322186
0.6286 Remote Similarity NPC13011
0.6286 Remote Similarity NPC124382
0.6269 Remote Similarity NPC267110
0.6267 Remote Similarity NPC182758
0.6267 Remote Similarity NPC55068
0.625 Remote Similarity NPC316185
0.625 Remote Similarity NPC95863
0.625 Remote Similarity NPC472445
0.622 Remote Similarity NPC476924
0.6207 Remote Similarity NPC228638
0.6197 Remote Similarity NPC471239
0.6176 Remote Similarity NPC474460
0.617 Remote Similarity NPC469739
0.6164 Remote Similarity NPC223679
0.6163 Remote Similarity NPC82799
0.6154 Remote Similarity NPC106613
0.6145 Remote Similarity NPC263266
0.6143 Remote Similarity NPC61177
0.6143 Remote Similarity NPC217188
0.6133 Remote Similarity NPC324077
0.6133 Remote Similarity NPC55376
0.6125 Remote Similarity NPC476037
0.6111 Remote Similarity NPC472614
0.6098 Remote Similarity NPC315843
0.6098 Remote Similarity NPC227396
0.6092 Remote Similarity NPC469838
0.6092 Remote Similarity NPC469833
0.6087 Remote Similarity NPC43053
0.6081 Remote Similarity NPC318306
0.6081 Remote Similarity NPC322002
0.6081 Remote Similarity NPC97570
0.6056 Remote Similarity NPC110732
0.6056 Remote Similarity NPC474127
0.6056 Remote Similarity NPC189677
0.6053 Remote Similarity NPC473737
0.6053 Remote Similarity NPC316674
0.6049 Remote Similarity NPC293114
0.6049 Remote Similarity NPC67076
0.6049 Remote Similarity NPC319163
0.6027 Remote Similarity NPC135863
0.6027 Remote Similarity NPC44542
0.6027 Remote Similarity NPC129150
0.6024 Remote Similarity NPC217095
0.6024 Remote Similarity NPC260396
0.6024 Remote Similarity NPC264417
0.602 Remote Similarity NPC313234
0.602 Remote Similarity NPC175531
0.6 Remote Similarity NPC327112
0.5976 Remote Similarity NPC316851
0.5976 Remote Similarity NPC215745
0.5976 Remote Similarity NPC284006
0.5976 Remote Similarity NPC12815
0.5976 Remote Similarity NPC329890
0.5976 Remote Similarity NPC238948
0.5955 Remote Similarity NPC161670
0.5952 Remote Similarity NPC203277
0.5949 Remote Similarity NPC122627
0.5946 Remote Similarity NPC254095
0.5942 Remote Similarity NPC221467
0.593 Remote Similarity NPC471597
0.5926 Remote Similarity NPC59558
0.5926 Remote Similarity NPC476012
0.5926 Remote Similarity NPC4706
0.5926 Remote Similarity NPC324638
0.5922 Remote Similarity NPC133729
0.5921 Remote Similarity NPC269737
0.5921 Remote Similarity NPC64985
0.5915 Remote Similarity NPC284224
0.5909 Remote Similarity NPC138935
0.5909 Remote Similarity NPC474312
0.5904 Remote Similarity NPC107654
0.5904 Remote Similarity NPC474545
0.5904 Remote Similarity NPC470686
0.5897 Remote Similarity NPC96414
0.5897 Remote Similarity NPC19769
0.5897 Remote Similarity NPC282760
0.5895 Remote Similarity NPC116930
0.5882 Remote Similarity NPC477484
0.5882 Remote Similarity NPC97173
0.5882 Remote Similarity NPC91044
0.5882 Remote Similarity NPC82666
0.5882 Remote Similarity NPC477486
0.5875 Remote Similarity NPC117804
0.5875 Remote Similarity NPC63873
0.5875 Remote Similarity NPC309466
0.587 Remote Similarity NPC316186
0.5867 Remote Similarity NPC222852
0.5867 Remote Similarity NPC329249
0.5865 Remote Similarity NPC476290
0.5862 Remote Similarity NPC209232
0.5857 Remote Similarity NPC474495
0.5857 Remote Similarity NPC473672
0.5857 Remote Similarity NPC151782
0.5854 Remote Similarity NPC469836
0.5844 Remote Similarity NPC190049
0.5833 Remote Similarity NPC476923
0.5833 Remote Similarity NPC315552
0.5833 Remote Similarity NPC322461
0.5823 Remote Similarity NPC137163
0.5823 Remote Similarity NPC201356
0.5821 Remote Similarity NPC160628
0.5821 Remote Similarity NPC140501
0.5814 Remote Similarity NPC474833
0.5814 Remote Similarity NPC55732
0.5814 Remote Similarity NPC279532
0.5811 Remote Similarity NPC249850
0.5811 Remote Similarity NPC283502
0.5811 Remote Similarity NPC293437
0.5811 Remote Similarity NPC193975
0.5811 Remote Similarity NPC294938

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC471022 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
0.6267 Remote Similarity NPD3210 Clinical (unspecified phase)
0.6029 Remote Similarity NPD4220 Pre-registration
0.6 Remote Similarity NPD4246 Clinical (unspecified phase)
0.5926 Remote Similarity NPD3212 Clinical (unspecified phase)
0.5914 Remote Similarity NPD6095 Approved
0.5914 Remote Similarity NPD6094 Approved
0.5821 Remote Similarity NPD4265 Approved
0.575 Remote Similarity NPD4247 Clinical (unspecified phase)
0.566 Remote Similarity NPD7601 Clinical (unspecified phase)
0.5612 Remote Similarity NPD4228 Discovery

Structure

External Identifiers

PubChem CID   71719469
ChEMBL   CHEMBL2335716
ZINC  

Physicochemical Properties

Molecular Weight:  295.18
ALogP:  0.2326
MLogP:  2.67
XLogP:  1.004
# Rotatable Bonds:  15
Polar Surface Area:  90.12
# H-Bond Aceptor:  5
# H-Bond Donor:  3
# Rings:  0
# Heavy Atoms:  21

Download Data

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