Natural Product: NPC9880

Natural Product ID:  NPC9880
Common Name:   (4,7,7-Trimethyl-3-Bicyclo[2.2.1]Heptanyl) Acetate
IUPAC Name:   (4,7,7-trimethyl-3-bicyclo[2.2.1]heptanyl) acetate
Synonyms:  
Molecular Formula:   C12H20O2
Standard InCHIKey:  KGEKLUUHTZCSIP-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C12H20O2/c1-8(13)14-10-7-9-5-6-12(10,4)11(9,2)3/h9-10H,5-7H2,1-4H3
Canonical SMILES:  CC(=O)OC1CC2C(C1(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
NPO900 Cnidium monieri Species Apiaceae Eukaryota TM-MC*
NPO4368 Magnolia officinalis Species Magnoliaceae Eukaryota TM-MC*
NPO1631 Amomum xanthioides Species Zingiberaceae Eukaryota TCMID*
NPO15544 Cnidium monnieri Species Apiaceae Eukaryota TM-MC*
NPO15294 Magnolia salicifolia Species Magnoliaceae Eukaryota TM-MC*
NPO26138 Rosmarinus officinalis Species Lamiaceae Eukaryota TCMID*
NPO22741 Curcuma kwangsiensis Species Zingiberaceae Eukaryota TM-MC*
NPO25197 Magnolia sprengeri Species Magnoliaceae Eukaryota TM-MC*
NPO24124 Curcuma longa Species Zingiberaceae Eukaryota TM-MC*
NPO18046 Mosla chinensis Species Lamiaceae Eukaryota TM-MC*
NPO18068 Curcuma phaeocaulis Species Zingiberaceae Eukaryota TM-MC*
NPO12182 Murraya exotica Species Rutaceae Eukaryota TM-MC*
NPO2618 Curcuma wenyujin Species Zingiberaceae Eukaryota TM-MC*
NPO2715 Murraya paniculata Species Rutaceae Eukaryota TM-MC*
NPO7929 Curcuma zedoaria Species Zingiberaceae Eukaryota TM-MC*
NPO5241 Myristica fragrans Species Myristicaceae Eukaryota TM-MC*
NPO163 Daucus carota Species Apiaceae Eukaryota TM-MC*
NPO3478 Nelumbo nucifera Species Nelumbonaceae Eukaryota TM-MC*
NPO25682 Acorus calamus Species Acoraceae Eukaryota TM-MC*
NPO7698 Elettaria cardamomum Species Zingiberaceae Eukaryota TM-MC*
NPO24644 Hansenia forbesii Species Apiaceae Eukaryota TM-MC*
NPO18007 Agrimonia pilosa Species Rosaceae Eukaryota TM-MC*
NPO21355 Elsholtzia ciliata Species Lamiaceae Eukaryota TM-MC*
NPO2392 Hansenia weberbaueriana Species Apiaceae Eukaryota TM-MC*
NPO5033 Alpinia galanga Species Zingiberaceae Eukaryota TM-MC*
NPO3083 Ferula assafoetida Species Apiaceae Eukaryota TM-MC*
NPO2953 Ostericum grosseserratum Species Apiaceae Eukaryota TM-MC*
NPO1479 Amomum longiligulare Species Zingiberaceae Eukaryota TM-MC*
NPO3780 Ferula fukanensis Species Apiaceae Eukaryota TM-MC*
NPO8650 Perilla frutescens Species Lamiaceae Eukaryota TM-MC*
NPO11820 Amomum villosum Species Zingiberaceae Eukaryota TM-MC*
NPO3412 Ferula sinkiangensis Species Apiaceae Eukaryota TM-MC*
NPO12796 Periploca sepium Species Apocynaceae Eukaryota TM-MC*
NPO11169 Piper cubeba Species Piperaceae Eukaryota TM-MC*
NPO1631 Amomum xanthioides Species Zingiberaceae Eukaryota TM-MC*
NPO28295 Foeniculum vulgare Species Apiaceae Eukaryota TM-MC*
NPO8874 Glehnia littoralis Species Apiaceae Eukaryota TM-MC*
NPO28256 Platycladus orientalis Species Cupressaceae Eukaryota TM-MC*
NPO2921 Angelica acutiloba Species Apiaceae Eukaryota TM-MC*
NPO1436 Houttuynia cordata Species Saururaceae Eukaryota TM-MC*
NPO8187 Schisandra chinensis Species Schisandraceae Eukaryota TM-MC*
NPO11438 Angelica gigas Species Apiaceae Eukaryota TM-MC*
NPO17755 Inula helenium Species Asteraceae Eukaryota TM-MC*
NPO7385 Schisandra sphenanthera Species Schisandraceae Eukaryota TM-MC*
NPO15462 Angelica sinensis Species Apiaceae Eukaryota TM-MC*
NPO23548 Leonurus japonicus Species Lamiaceae Eukaryota TM-MC*
NPO12935 Thymus quinquecostatus Species Lamiaceae Eukaryota TM-MC*
NPO28276 Artemisia argyi Species Asteraceae Eukaryota TM-MC*
NPO4682 Lindera aggregata Species Lauraceae Eukaryota TM-MC*
NPO19472 Thymus vulgaris Species Lamiaceae Eukaryota TM-MC*
NPO11100 Artemisia capillaris Species Asteraceae Eukaryota TM-MC*
NPO13346 Lindera strichnifolia Species Tineidae Eukaryota TM-MC*
NPO12662 Torilis japonica Species Apiaceae Eukaryota TM-MC*
NPO10492 Artemisia montana Species Asteraceae Eukaryota TM-MC*
NPO25094 Artemisia princeps Species Asteraceae Eukaryota TM-MC*
NPO29110 Litsea cubeba Species Lauraceae Eukaryota TM-MC*
NPO29016 Valeriana jatamansi Species Caprifoliaceae Eukaryota TM-MC*
NPO20554 Astragalus complanatus Species Fabaceae Eukaryota TM-MC*
NPO1515 Lonicera japonica Species Caprifoliaceae Eukaryota TM-MC*
NPO5315 Zanthoxylum bungeanum Species Rutaceae Eukaryota TM-MC*
NPO12584 Atractylodes chinensis Species Asteraceae Eukaryota TM-MC*
NPO18811 Magnolia biondii Species Magnoliaceae Eukaryota TM-MC*
NPO9290 Zanthoxylum piperitum Species Rutaceae Eukaryota TM-MC*
NPO16087 Atractylodes lancea Species Asteraceae Eukaryota TM-MC*
NPO15064 Magnolia denudata Species Magnoliaceae Eukaryota TM-MC*
NPO8698 Zanthoxylum schinifolium Species Rutaceae Eukaryota TM-MC*
NPO15315 Boswellia carterii Species Burseraceae Eukaryota TM-MC*
NPO1918 Magnolia kobus Species Magnoliaceae Eukaryota TM-MC*
NPO20553 Zingiber officinale Species Zingiberaceae Eukaryota TM-MC*
NPO28260 Senna alexandrina Species Fabaceae Eukaryota TM-MC*
NPO11791 Magnolia obovata Species Magnoliaceae Eukaryota TM-MC*
NPO15544 Cnidium monnieri Species Apiaceae Eukaryota TCMID*
NPO22258 Chrysanthemum indicum Species Asteraceae Eukaryota TM-MC*
NPO11820 Amomum villosum Species Zingiberaceae Eukaryota TCMID*
NPO20440 Chrysanthemum x morifolium Species Asteraceae Eukaryota TM-MC*
NPO8952 Craibiodendron yunnanese Species Ericaceae Eukaryota TCMID*
NPO17295 Chrysanthemum zawadskii Species Asteraceae Eukaryota TM-MC*
NPO25014 Achillea millefolium Species Asteraceae Eukaryota TCMID*
NPO7317 Citrus aurantium Species Rutaceae Eukaryota TM-MC*
NPO20154 Cedrus atlantica Species Pinaceae Eukaryota TCMID*
NPO25443 Citrus reticulata Species Rutaceae Eukaryota TM-MC*
NPO2048 Rhizoma curcumae NA NA NA TCMID*
NPO10082 Citrus unshiu Species Rutaceae Eukaryota TM-MC*
NPO18816 Lindera glauca Species Lauraceae Eukaryota TCMID*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT443 Individual Protein Histone acetyltransferase GCN5 Homo sapiens Potency 17782.8 nM PubChem BioAssay data set
NPT533 Protein-Protein Interaction Runt-related transcription factor 1/Core-binding factor subunit beta Homo sapiens Potency 39810.7 nM PubChem BioAssay data set
NPT199 Individual Protein DNA polymerase kappa Homo sapiens Potency 29934.9 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 NPC9880 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
1.0 High Similarity NPC87828
1.0 High Similarity NPC230070
0.9821 High Similarity NPC66145
0.9649 High Similarity NPC83088
0.8462 Intermediate Similarity NPC168596
0.8462 Intermediate Similarity NPC94632
0.8197 Intermediate Similarity NPC84218
0.7966 Intermediate Similarity NPC89069
0.7966 Intermediate Similarity NPC166894
0.7966 Intermediate Similarity NPC283655
0.7966 Intermediate Similarity NPC277917
0.7966 Intermediate Similarity NPC178223
0.7895 Intermediate Similarity NPC274261
0.7895 Intermediate Similarity NPC291724
0.7705 Intermediate Similarity NPC150713
0.7705 Intermediate Similarity NPC29976
0.7324 Intermediate Similarity NPC474524
0.7324 Intermediate Similarity NPC475517
0.7246 Intermediate Similarity NPC22301
0.7164 Intermediate Similarity NPC157518
0.7162 Intermediate Similarity NPC471045
0.7143 Intermediate Similarity NPC29342
0.7143 Intermediate Similarity NPC2572
0.7143 Intermediate Similarity NPC69953
0.7123 Intermediate Similarity NPC472472
0.7083 Intermediate Similarity NPC272359
0.7077 Intermediate Similarity NPC204173
0.7067 Intermediate Similarity NPC476176
0.7027 Intermediate Similarity NPC171658
0.6986 Remote Similarity NPC478105
0.6986 Remote Similarity NPC186851
0.6974 Remote Similarity NPC474714
0.6944 Remote Similarity NPC248567
0.6875 Remote Similarity NPC64862
0.6875 Remote Similarity NPC131365
0.6842 Remote Similarity NPC477287
0.68 Remote Similarity NPC474404
0.68 Remote Similarity NPC212453
0.68 Remote Similarity NPC471151
0.679 Remote Similarity NPC5943
0.6769 Remote Similarity NPC240206
0.6757 Remote Similarity NPC155441
0.6753 Remote Similarity NPC80622
0.6753 Remote Similarity NPC472470
0.6667 Remote Similarity NPC190940
0.6667 Remote Similarity NPC471046
0.6667 Remote Similarity NPC58631
0.6667 Remote Similarity NPC472471
0.6625 Remote Similarity NPC291310
0.6623 Remote Similarity NPC47808
0.6623 Remote Similarity NPC305835
0.6623 Remote Similarity NPC220379
0.6622 Remote Similarity NPC472944
0.6622 Remote Similarity NPC477867
0.6622 Remote Similarity NPC472945
0.6618 Remote Similarity NPC209686
0.6618 Remote Similarity NPC236099
0.6618 Remote Similarity NPC249078
0.6615 Remote Similarity NPC291147
0.6582 Remote Similarity NPC286719
0.6582 Remote Similarity NPC13494
0.6582 Remote Similarity NPC477286
0.6582 Remote Similarity NPC477284
0.6579 Remote Similarity NPC186109
0.6575 Remote Similarity NPC470243
0.6567 Remote Similarity NPC478126
0.6543 Remote Similarity NPC266651
0.6538 Remote Similarity NPC206735
0.6538 Remote Similarity NPC261616
0.6538 Remote Similarity NPC304194
0.6533 Remote Similarity NPC212733
0.6528 Remote Similarity NPC98711
0.6528 Remote Similarity NPC475062
0.65 Remote Similarity NPC111582
0.65 Remote Similarity NPC477285
0.65 Remote Similarity NPC472473
0.6486 Remote Similarity NPC474755
0.6486 Remote Similarity NPC14352
0.6486 Remote Similarity NPC109510
0.6486 Remote Similarity NPC234527
0.6479 Remote Similarity NPC476928
0.6471 Remote Similarity NPC185547
0.6471 Remote Similarity NPC306750
0.6471 Remote Similarity NPC95804
0.6462 Remote Similarity NPC3025
0.6456 Remote Similarity NPC73515
0.6452 Remote Similarity NPC314084
0.6447 Remote Similarity NPC4209
0.6429 Remote Similarity NPC472234
0.6429 Remote Similarity NPC165069
0.6429 Remote Similarity NPC472233
0.6418 Remote Similarity NPC475968
0.641 Remote Similarity NPC80891
0.641 Remote Similarity NPC201276
0.6406 Remote Similarity NPC202146
0.6406 Remote Similarity NPC32222
0.6406 Remote Similarity NPC319589
0.64 Remote Similarity NPC167702
0.64 Remote Similarity NPC55508
0.64 Remote Similarity NPC280026
0.64 Remote Similarity NPC477508
0.6389 Remote Similarity NPC474756
0.6389 Remote Similarity NPC119838
0.6375 Remote Similarity NPC61107
0.6375 Remote Similarity NPC154043
0.6375 Remote Similarity NPC60018
0.6375 Remote Similarity NPC289486
0.6375 Remote Similarity NPC202688
0.6364 Remote Similarity NPC316546
0.6364 Remote Similarity NPC207010
0.6364 Remote Similarity NPC298168
0.6364 Remote Similarity NPC143133
0.6364 Remote Similarity NPC169389
0.6364 Remote Similarity NPC317913
0.6351 Remote Similarity NPC197701
0.6351 Remote Similarity NPC469940
0.6338 Remote Similarity NPC44122
0.6338 Remote Similarity NPC84562
0.6329 Remote Similarity NPC472853
0.6329 Remote Similarity NPC66766
0.6329 Remote Similarity NPC117137
0.6322 Remote Similarity NPC39453
0.6316 Remote Similarity NPC132064
0.6316 Remote Similarity NPC131584
0.6316 Remote Similarity NPC113639
0.6316 Remote Similarity NPC139765
0.6316 Remote Similarity NPC179922
0.6316 Remote Similarity NPC313185
0.6308 Remote Similarity NPC300189
0.6301 Remote Similarity NPC477820
0.6301 Remote Similarity NPC196197
0.6301 Remote Similarity NPC5714
0.6296 Remote Similarity NPC157328
0.6296 Remote Similarity NPC5280
0.6296 Remote Similarity NPC477667
0.6296 Remote Similarity NPC259173
0.6296 Remote Similarity NPC473742
0.6296 Remote Similarity NPC139206
0.629 Remote Similarity NPC305182
0.6286 Remote Similarity NPC159654
0.6286 Remote Similarity NPC118937
0.6286 Remote Similarity NPC281540
0.6286 Remote Similarity NPC167995
0.6282 Remote Similarity NPC34046
0.6282 Remote Similarity NPC324700
0.6282 Remote Similarity NPC171426
0.6282 Remote Similarity NPC224802
0.6282 Remote Similarity NPC199965
0.6282 Remote Similarity NPC80089
0.6282 Remote Similarity NPC476732
0.6279 Remote Similarity NPC474065
0.6279 Remote Similarity NPC473066
0.6265 Remote Similarity NPC103782
0.6265 Remote Similarity NPC286153
0.6265 Remote Similarity NPC155531
0.6265 Remote Similarity NPC114378
0.6265 Remote Similarity NPC477283
0.6265 Remote Similarity NPC215968
0.6265 Remote Similarity NPC477668
0.625 Remote Similarity NPC63190
0.6234 Remote Similarity NPC92489
0.6234 Remote Similarity NPC470145
0.622 Remote Similarity NPC239362
0.622 Remote Similarity NPC475509
0.622 Remote Similarity NPC471044
0.622 Remote Similarity NPC473336
0.622 Remote Similarity NPC319909
0.6216 Remote Similarity NPC477929
0.6216 Remote Similarity NPC251201
0.6216 Remote Similarity NPC63588
0.6216 Remote Similarity NPC282454
0.6216 Remote Similarity NPC232925
0.6207 Remote Similarity NPC182740
0.6207 Remote Similarity NPC122083
0.6207 Remote Similarity NPC472231
0.6207 Remote Similarity NPC472232
0.6207 Remote Similarity NPC35164
0.6207 Remote Similarity NPC211845
0.6207 Remote Similarity NPC256104
0.6203 Remote Similarity NPC44083
0.6203 Remote Similarity NPC474754
0.6203 Remote Similarity NPC320144
0.6203 Remote Similarity NPC153987
0.6197 Remote Similarity NPC474768
0.6184 Remote Similarity NPC71152
0.6184 Remote Similarity NPC215030
0.6184 Remote Similarity NPC475458
0.6184 Remote Similarity NPC74639
0.6173 Remote Similarity NPC164289
0.6173 Remote Similarity NPC296734
0.6173 Remote Similarity NPC477936
0.6173 Remote Similarity NPC100366
0.6173 Remote Similarity NPC24556
0.6173 Remote Similarity NPC477935
0.6173 Remote Similarity NPC311642
0.6173 Remote Similarity NPC148740
0.6173 Remote Similarity NPC470611
0.6173 Remote Similarity NPC472504
0.6173 Remote Similarity NPC102156
0.6173 Remote Similarity NPC212340

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC9880 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
0.7042 Intermediate Similarity NPD5777 Approved
0.6757 Remote Similarity NPD3702 Approved
0.6719 Remote Similarity NPD586 Phase 1
0.6667 Remote Similarity NPD3198 Approved
0.6447 Remote Similarity NPD6117 Approved
0.64 Remote Similarity NPD6113 Clinical (unspecified phase)
0.6389 Remote Similarity NPD229 Approved
0.6364 Remote Similarity NPD6116 Phase 1
0.6282 Remote Similarity NPD6114 Approved
0.6282 Remote Similarity NPD6697 Approved
0.6282 Remote Similarity NPD6115 Approved
0.6282 Remote Similarity NPD6118 Approved
0.6125 Remote Similarity NPD6928 Phase 2
0.6118 Remote Similarity NPD6903 Approved
0.6081 Remote Similarity NPD3698 Phase 2
0.6066 Remote Similarity NPD385 Approved
0.6066 Remote Similarity NPD344 Approved
0.6066 Remote Similarity NPD384 Approved
0.6066 Remote Similarity NPD343 Approved
0.6066 Remote Similarity NPD345 Approved
0.6 Remote Similarity NPD4245 Approved
0.6 Remote Similarity NPD4244 Approved
0.6 Remote Similarity NPD4787 Phase 1
0.5972 Remote Similarity NPD9496 Clinical (unspecified phase)
0.5972 Remote Similarity NPD3171 Clinical (unspecified phase)
0.5921 Remote Similarity NPD4808 Clinical (unspecified phase)
0.5921 Remote Similarity NPD4809 Clinical (unspecified phase)
0.589 Remote Similarity NPD4224 Phase 2
0.5882 Remote Similarity NPD6684 Approved
0.5882 Remote Similarity NPD5330 Approved
0.5882 Remote Similarity NPD7146 Approved
0.5882 Remote Similarity NPD7334 Approved
0.5882 Remote Similarity NPD7521 Approved
0.5882 Remote Similarity NPD6409 Approved
0.5875 Remote Similarity NPD4238 Approved
0.5875 Remote Similarity NPD4802 Phase 2
0.5867 Remote Similarity NPD3700 Clinical (unspecified phase)
0.5867 Remote Similarity NPD3699 Clinical (unspecified phase)
0.5867 Remote Similarity NPD4267 Clinical (unspecified phase)
0.5862 Remote Similarity NPD6051 Approved
0.5765 Remote Similarity NPD7520 Clinical (unspecified phase)
0.5765 Remote Similarity NPD6082 Clinical (unspecified phase)
0.5747 Remote Similarity NPD7513 Clinical (unspecified phase)
0.5745 Remote Similarity NPD1700 Approved
0.573 Remote Similarity NPD8035 Phase 2
0.573 Remote Similarity NPD8034 Phase 2
0.5714 Remote Similarity NPD6081 Approved
0.5714 Remote Similarity NPD6356 Clinical (unspecified phase)
0.5696 Remote Similarity NPD3703 Phase 2
0.5672 Remote Similarity NPD3729 Clinical (unspecified phase)
0.5667 Remote Similarity NPD387 Clinical (unspecified phase)
0.5604 Remote Similarity NPD6001 Approved

Structure

External Identifiers

PubChem CID   6448
ChEMBL   CHEMBL1439452
ZINC  

Physicochemical Properties

Molecular Weight:  196.15
ALogP:  1.3223
MLogP:  2.56
XLogP:  3.474
# Rotatable Bonds:  6
Polar Surface Area:  26.3
# H-Bond Aceptor:  2
# H-Bond Donor:  0
# Rings:  2
# Heavy Atoms:  14

Download Data

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