Natural Product: NPC66145

Natural Product ID:  NPC66145
Common Name:   [(1R,3R,4R)-4,7,7-Trimethyl-3-Bicyclo[2.2.1]Heptanyl] Propanoate
IUPAC Name:   [(1R,3R,4R)-4,7,7-trimethyl-3-bicyclo[2.2.1]heptanyl] propanoate
Synonyms:  
Molecular Formula:   C13H22O2
Standard InCHIKey:  FAFMZORPAAGQFV-BREBYQMCSA-N
Standard InCHI:  InChI=1S/C13H22O2/c1-5-11(14)15-10-8-9-6-7-13(10,4)12(9,2)3/h9-10H,5-8H2,1-4H3/t9-,10-,13+/m1/s1
Canonical SMILES:  CCC(=O)O[C@@H]1C[C@@H]2C([C@@]1(C)CC2)(C)C
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
NPO22258 Chrysanthemum indicum Species Asteraceae Eukaryota TM-MC*
NPO20440 Chrysanthemum x morifolium Species Asteraceae Eukaryota TM-MC*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified Potency 5395.4 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 1076.5 nM PubChem BioAssay data set
NPT74 Individual Protein Proto-oncogene c-JUN Homo sapiens Potency 1.2 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 NPC66145 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
0.9821 High Similarity NPC9880
0.9821 High Similarity NPC87828
0.9821 High Similarity NPC230070
0.9483 High Similarity NPC83088
0.8333 Intermediate Similarity NPC94632
0.8333 Intermediate Similarity NPC168596
0.8065 Intermediate Similarity NPC84218
0.7833 Intermediate Similarity NPC277917
0.7833 Intermediate Similarity NPC283655
0.7833 Intermediate Similarity NPC89069
0.7833 Intermediate Similarity NPC166894
0.7833 Intermediate Similarity NPC178223
0.7759 Intermediate Similarity NPC274261
0.7759 Intermediate Similarity NPC291724
0.7581 Intermediate Similarity NPC29976
0.7581 Intermediate Similarity NPC150713
0.7313 Intermediate Similarity NPC157518
0.7222 Intermediate Similarity NPC474524
0.7222 Intermediate Similarity NPC475517
0.7143 Intermediate Similarity NPC22301
0.7083 Intermediate Similarity NPC248567
0.7067 Intermediate Similarity NPC471045
0.7051 Intermediate Similarity NPC29342
0.7051 Intermediate Similarity NPC2572
0.7051 Intermediate Similarity NPC69953
0.7027 Intermediate Similarity NPC472472
0.6986 Remote Similarity NPC272359
0.6974 Remote Similarity NPC476176
0.697 Remote Similarity NPC204173
0.6933 Remote Similarity NPC474404
0.6933 Remote Similarity NPC171658
0.6933 Remote Similarity NPC471151
0.6892 Remote Similarity NPC155441
0.6892 Remote Similarity NPC186851
0.6892 Remote Similarity NPC478105
0.6883 Remote Similarity NPC474714
0.68 Remote Similarity NPC471046
0.6795 Remote Similarity NPC58631
0.679 Remote Similarity NPC64862
0.679 Remote Similarity NPC131365
0.6757 Remote Similarity NPC477867
0.6753 Remote Similarity NPC477287
0.675 Remote Similarity NPC291310
0.6716 Remote Similarity NPC478126
0.6712 Remote Similarity NPC470243
0.6711 Remote Similarity NPC212453
0.6709 Remote Similarity NPC13494
0.6707 Remote Similarity NPC5943
0.6667 Remote Similarity NPC98711
0.6667 Remote Similarity NPC261616
0.6667 Remote Similarity NPC472470
0.6667 Remote Similarity NPC212733
0.6667 Remote Similarity NPC240206
0.6667 Remote Similarity NPC80622
0.6667 Remote Similarity NPC475062
0.6622 Remote Similarity NPC474755
0.6622 Remote Similarity NPC109510
0.6618 Remote Similarity NPC306750
0.6613 Remote Similarity NPC314084
0.6582 Remote Similarity NPC190940
0.6582 Remote Similarity NPC472471
0.6579 Remote Similarity NPC4209
0.6562 Remote Similarity NPC319589
0.6548 Remote Similarity NPC472234
0.6548 Remote Similarity NPC472233
0.6538 Remote Similarity NPC47808
0.6538 Remote Similarity NPC201276
0.6538 Remote Similarity NPC80891
0.6538 Remote Similarity NPC220379
0.6538 Remote Similarity NPC305835
0.6533 Remote Similarity NPC280026
0.6533 Remote Similarity NPC167702
0.6533 Remote Similarity NPC55508
0.6533 Remote Similarity NPC472945
0.6533 Remote Similarity NPC472944
0.6528 Remote Similarity NPC119838
0.6522 Remote Similarity NPC236099
0.6522 Remote Similarity NPC209686
0.6522 Remote Similarity NPC249078
0.6515 Remote Similarity NPC291147
0.65 Remote Similarity NPC477286
0.65 Remote Similarity NPC477284
0.65 Remote Similarity NPC61107
0.65 Remote Similarity NPC289486
0.65 Remote Similarity NPC286719
0.6494 Remote Similarity NPC298168
0.6494 Remote Similarity NPC186109
0.6494 Remote Similarity NPC143133
0.6494 Remote Similarity NPC317913
0.6494 Remote Similarity NPC169389
0.6494 Remote Similarity NPC207010
0.6486 Remote Similarity NPC197701
0.6486 Remote Similarity NPC469940
0.6479 Remote Similarity NPC84562
0.6463 Remote Similarity NPC266651
0.6456 Remote Similarity NPC304194
0.6456 Remote Similarity NPC472853
0.6456 Remote Similarity NPC206735
0.6452 Remote Similarity NPC305182
0.6447 Remote Similarity NPC179922
0.6447 Remote Similarity NPC132064
0.6438 Remote Similarity NPC196197
0.6438 Remote Similarity NPC5714
0.642 Remote Similarity NPC111582
0.642 Remote Similarity NPC157328
0.642 Remote Similarity NPC259173
0.642 Remote Similarity NPC472473
0.642 Remote Similarity NPC477285
0.641 Remote Similarity NPC171426
0.641 Remote Similarity NPC224802
0.641 Remote Similarity NPC199965
0.641 Remote Similarity NPC80089
0.641 Remote Similarity NPC34046
0.641 Remote Similarity NPC476732
0.641 Remote Similarity NPC324700
0.64 Remote Similarity NPC234527
0.64 Remote Similarity NPC14352
0.6395 Remote Similarity NPC474065
0.6389 Remote Similarity NPC476928
0.6386 Remote Similarity NPC103782
0.6386 Remote Similarity NPC114378
0.6377 Remote Similarity NPC95804
0.6377 Remote Similarity NPC185547
0.6375 Remote Similarity NPC73515
0.6364 Remote Similarity NPC92489
0.6364 Remote Similarity NPC3025
0.6351 Remote Similarity NPC477929
0.6341 Remote Similarity NPC471044
0.6341 Remote Similarity NPC475509
0.6341 Remote Similarity NPC319909
0.6341 Remote Similarity NPC473336
0.6338 Remote Similarity NPC165069
0.6329 Remote Similarity NPC320144
0.6329 Remote Similarity NPC474754
0.6324 Remote Similarity NPC475968
0.6322 Remote Similarity NPC472232
0.6322 Remote Similarity NPC472231
0.6316 Remote Similarity NPC477508
0.6316 Remote Similarity NPC215030
0.6308 Remote Similarity NPC202146
0.6308 Remote Similarity NPC32222
0.6301 Remote Similarity NPC319007
0.6301 Remote Similarity NPC474756
0.6296 Remote Similarity NPC477936
0.6296 Remote Similarity NPC148740
0.6296 Remote Similarity NPC102156
0.6296 Remote Similarity NPC164289
0.6296 Remote Similarity NPC212340
0.6296 Remote Similarity NPC242771
0.6296 Remote Similarity NPC202688
0.6296 Remote Similarity NPC311642
0.6296 Remote Similarity NPC477935
0.6296 Remote Similarity NPC24556
0.6296 Remote Similarity NPC100366
0.6296 Remote Similarity NPC154043
0.6296 Remote Similarity NPC60018
0.6282 Remote Similarity NPC70996
0.6282 Remote Similarity NPC143250
0.6282 Remote Similarity NPC477919
0.6282 Remote Similarity NPC307865
0.6282 Remote Similarity NPC477918
0.6282 Remote Similarity NPC83108
0.6282 Remote Similarity NPC214030
0.6282 Remote Similarity NPC475932
0.6282 Remote Similarity NPC180199
0.6279 Remote Similarity NPC77756
0.6265 Remote Similarity NPC98270
0.625 Remote Similarity NPC316546
0.625 Remote Similarity NPC134227
0.625 Remote Similarity NPC66766
0.625 Remote Similarity NPC170038
0.625 Remote Similarity NPC156658
0.625 Remote Similarity NPC117137
0.625 Remote Similarity NPC470424
0.625 Remote Similarity NPC39453
0.625 Remote Similarity NPC258965
0.625 Remote Similarity NPC1882
0.625 Remote Similarity NPC44122
0.625 Remote Similarity NPC477851
0.6235 Remote Similarity NPC56777
0.6235 Remote Similarity NPC28227
0.6235 Remote Similarity NPC33398
0.6235 Remote Similarity NPC201607
0.6234 Remote Similarity NPC113639
0.6234 Remote Similarity NPC72444
0.6234 Remote Similarity NPC131584
0.6234 Remote Similarity NPC477934
0.6234 Remote Similarity NPC139765
0.6234 Remote Similarity NPC313185
0.623 Remote Similarity NPC173996
0.623 Remote Similarity NPC40249
0.623 Remote Similarity NPC131981
0.622 Remote Similarity NPC471037
0.622 Remote Similarity NPC5280
0.622 Remote Similarity NPC477667
0.622 Remote Similarity NPC139206
0.622 Remote Similarity NPC473742
0.622 Remote Similarity NPC472847
0.622 Remote Similarity NPC170862
0.6216 Remote Similarity NPC477820

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC66145 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
0.7183 Intermediate Similarity NPD5777 Approved
0.6892 Remote Similarity NPD3702 Approved
0.6818 Remote Similarity NPD3198 Approved
0.6615 Remote Similarity NPD586 Phase 1
0.6579 Remote Similarity NPD6117 Approved
0.6533 Remote Similarity NPD6113 Clinical (unspecified phase)
0.6528 Remote Similarity NPD229 Approved
0.6494 Remote Similarity NPD6116 Phase 1
0.641 Remote Similarity NPD6118 Approved
0.641 Remote Similarity NPD6697 Approved
0.641 Remote Similarity NPD6115 Approved
0.641 Remote Similarity NPD6114 Approved
0.6235 Remote Similarity NPD6903 Approved
0.623 Remote Similarity NPD345 Approved
0.623 Remote Similarity NPD344 Approved
0.623 Remote Similarity NPD343 Approved
0.6216 Remote Similarity NPD3698 Phase 2
0.6133 Remote Similarity NPD4244 Approved
0.6133 Remote Similarity NPD4245 Approved
0.6111 Remote Similarity NPD3171 Clinical (unspecified phase)
0.6111 Remote Similarity NPD9496 Clinical (unspecified phase)
0.6053 Remote Similarity NPD4808 Clinical (unspecified phase)
0.6053 Remote Similarity NPD4809 Clinical (unspecified phase)
0.6049 Remote Similarity NPD6928 Phase 2
0.6027 Remote Similarity NPD4224 Phase 2
0.6 Remote Similarity NPD3700 Clinical (unspecified phase)
0.6 Remote Similarity NPD6684 Approved
0.6 Remote Similarity NPD3699 Clinical (unspecified phase)
0.6 Remote Similarity NPD5330 Approved
0.6 Remote Similarity NPD4802 Phase 2
0.6 Remote Similarity NPD4238 Approved
0.6 Remote Similarity NPD7521 Approved
0.6 Remote Similarity NPD7334 Approved
0.6 Remote Similarity NPD6409 Approved
0.6 Remote Similarity NPD7146 Approved
0.5968 Remote Similarity NPD385 Approved
0.5968 Remote Similarity NPD384 Approved
0.5921 Remote Similarity NPD4787 Phase 1
0.5882 Remote Similarity NPD6082 Clinical (unspecified phase)
0.5882 Remote Similarity NPD7520 Clinical (unspecified phase)
0.5862 Remote Similarity NPD7513 Clinical (unspecified phase)
0.5851 Remote Similarity NPD1700 Approved
0.5844 Remote Similarity NPD6081 Approved
0.5843 Remote Similarity NPD8035 Phase 2
0.5843 Remote Similarity NPD8034 Phase 2
0.5833 Remote Similarity NPD387 Clinical (unspecified phase)
0.5824 Remote Similarity NPD6356 Clinical (unspecified phase)
0.5823 Remote Similarity NPD3703 Phase 2
0.5821 Remote Similarity NPD3729 Clinical (unspecified phase)
0.5795 Remote Similarity NPD6051 Approved
0.5789 Remote Similarity NPD4267 Clinical (unspecified phase)
0.5714 Remote Similarity NPD6001 Approved
0.5714 Remote Similarity NPD4789 Approved
0.5698 Remote Similarity NPD1694 Approved
0.5658 Remote Similarity NPD5361 Clinical (unspecified phase)
0.5658 Remote Similarity NPD5360 Phase 3
0.5657 Remote Similarity NPD7320 Approved
0.5647 Remote Similarity NPD5362 Discontinued
0.5647 Remote Similarity NPD5332 Approved
0.5647 Remote Similarity NPD5331 Approved
0.5645 Remote Similarity NPD2699 Approved
0.5632 Remote Similarity NPD6098 Approved
0.5625 Remote Similarity NPD2266 Phase 2
0.5612 Remote Similarity NPD6008 Approved
0.56 Remote Similarity NPD375 Phase 2

Structure

External Identifiers

PubChem CID   23617864
ChEMBL   CHEMBL3187995
ZINC  

Physicochemical Properties

Molecular Weight:  210.16
ALogP:  1.3985
MLogP:  2.67
XLogP:  3.727
# Rotatable Bonds:  7
Polar Surface Area:  26.3
# H-Bond Aceptor:  2
# H-Bond Donor:  0
# Rings:  2
# Heavy Atoms:  15

Download Data

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Structure MOL file  
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