Natural Product: NPC173996

Natural Product ID:  NPC173996
Common Name:   4,7,7-Trimethylbicyclo[2.2.1]Heptan-3-One
IUPAC Name:   4,7,7-trimethylbicyclo[2.2.1]heptan-3-one
Synonyms:  
Molecular Formula:   C10H16O
Standard InCHIKey:  DSSYKIVIOFKYAU-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3
Canonical SMILES:  O=C1CC2C(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
NPO15730 Citrus medica Species Rutaceae Eukaryota TCM_Taiwan*
NPO1918 Magnolia kobus Species Magnoliaceae Eukaryota TM-MC*
NPO26589 Artemisia annua Species Asteraceae Eukaryota TM-MC*
NPO18681 Artemisia scoparia Species Asteraceae Eukaryota TCM_Taiwan*
NPO11791 Magnolia obovata Species Magnoliaceae Eukaryota TM-MC*
NPO10506 Artemisia apiacea Species Asteraceae Eukaryota TM-MC*
NPO20553 Zingiber officinale Species Zingiberaceae Eukaryota TCM_Taiwan*
NPO4368 Magnolia officinalis Species Magnoliaceae Eukaryota TM-MC*
NPO28276 Artemisia argyi Species Asteraceae Eukaryota TM-MC*
NPO22741 Curcuma kwangsiensis Species Zingiberaceae Eukaryota TCM_Taiwan*
NPO15294 Magnolia salicifolia Species Magnoliaceae Eukaryota TM-MC*
NPO11100 Artemisia capillaris Species Asteraceae Eukaryota TM-MC*
NPO23177 Achillea alpina Species Asteraceae Eukaryota TCM_Taiwan*
NPO25197 Magnolia sprengeri Species Magnoliaceae Eukaryota TM-MC*
NPO24105 Artemisia iwayomogi Species Asteraceae Eukaryota TM-MC*
NPO2345 Coriandrum sativum Species Apiaceae Eukaryota TCM_Taiwan*
NPO18046 Mosla chinensis Species Lamiaceae Eukaryota TM-MC*
NPO10492 Artemisia montana Species Asteraceae Eukaryota TM-MC*
NPO25209 Curcuma aromatica Species Zingiberaceae Eukaryota TCM_Taiwan*
NPO24644 Hansenia forbesii Species Apiaceae Eukaryota TM-MC*
NPO25094 Artemisia princeps Species Asteraceae Eukaryota TM-MC*
NPO25618 Eriobotrya japonica Species Rosaceae Eukaryota TCM_Taiwan*
NPO2392 Hansenia weberbaueriana Species Apiaceae Eukaryota TM-MC*
NPO12468 Asarum heterotropoides Species Aristolochiaceae Eukaryota TM-MC*
NPO8255 Cinnamomum aromaticum Species Lauraceae Eukaryota TM-MC*
NPO26589 Artemisia annua Species Asteraceae Eukaryota TCM_Taiwan*
NPO15479 Oldenlandia diffusa Species Rubiaceae Eukaryota TM-MC*
NPO6336 Asarum sieboldii Species Aristolochiaceae Eukaryota TM-MC*
NPO15730 Citrus medica Species Rutaceae Eukaryota TM-MC*
NPO30739 Forsythia suspense Species Oleaceae Eukaryota TCM_Taiwan*
NPO2953 Ostericum grosseserratum Species Apiaceae Eukaryota TM-MC*
NPO4659 Asiasarum heterotropoides NA NA NA TM-MC*
NPO25443 Citrus reticulata Species Rutaceae Eukaryota TM-MC*
NPO31101 Acarus calamus Species Acaridae Eukaryota TCM_Taiwan*
NPO28450 Phyllanthus emblica Species Phyllanthaceae Eukaryota TM-MC*
NPO29078 Asiasarum sieboldii NA NA NA TM-MC*
NPO10082 Citrus unshiu Species Rutaceae Eukaryota TM-MC*
NPO5024 Alpinia japonica Species Zingiberaceae Eukaryota TCM_Taiwan*
NPO11169 Piper cubeba Species Piperaceae Eukaryota TM-MC*
NPO20554 Astragalus complanatus Species Fabaceae Eukaryota TM-MC*
NPO22741 Curcuma kwangsiensis Species Zingiberaceae Eukaryota TM-MC*
NPO5033 Alpinia galanga Species Zingiberaceae Eukaryota TCM_Taiwan*
NPO28256 Platycladus orientalis Species Cupressaceae Eukaryota TM-MC*
NPO25825 Saussurea costus Species Asteraceae Eukaryota TM-MC*
NPO24124 Curcuma longa Species Zingiberaceae Eukaryota TM-MC*
NPO5241 Myristica fragrans Species Myristicaceae Eukaryota TCM_Taiwan*
NPO21349 Punica granatum Species Lythraceae Eukaryota TM-MC*
NPO28260 Senna alexandrina Species Fabaceae Eukaryota TM-MC*
NPO18068 Curcuma phaeocaulis Species Zingiberaceae Eukaryota TM-MC*
NPO6701 Cinnamomum camphora Species Lauraceae Eukaryota TCM_Taiwan*
NPO16039 Scutellaria barbata Species Lamiaceae Eukaryota TM-MC*
NPO22258 Chrysanthemum indicum Species Asteraceae Eukaryota TM-MC*
NPO2618 Curcuma wenyujin Species Zingiberaceae Eukaryota TM-MC*
NPO1334 Senegalia catechu Species Fabaceae Eukaryota TM-MC*
NPO12935 Thymus quinquecostatus Species Lamiaceae Eukaryota TM-MC*
NPO20440 Chrysanthemum x morifolium Species Asteraceae Eukaryota TM-MC*
NPO7929 Curcuma zedoaria Species Zingiberaceae Eukaryota TM-MC*
NPO25682 Acorus calamus Species Acoraceae Eukaryota TM-MC*
NPO19472 Thymus vulgaris Species Lamiaceae Eukaryota TM-MC*
NPO17295 Chrysanthemum zawadskii Species Asteraceae Eukaryota TM-MC*
NPO7698 Elettaria cardamomum Species Zingiberaceae Eukaryota TM-MC*
NPO5681 Acorus gramineus Species Acoraceae Eukaryota TM-MC*
NPO2838 Verbena officinalis Species Verbenaceae Eukaryota TM-MC*
NPO9546 Cinamomum cassia NA NA NA TM-MC*
NPO21355 Elsholtzia ciliata Species Lamiaceae Eukaryota TM-MC*
NPO8666 Acorus tatarinowii Species Acoraceae Eukaryota TM-MC*
NPO15810 Zea mays Species Poaceae Eukaryota TM-MC*
NPO28295 Foeniculum vulgare Species Apiaceae Eukaryota TM-MC*
NPO19649 Akebia quinata Species Lardizabalaceae Eukaryota TM-MC*
NPO20553 Zingiber officinale Species Zingiberaceae Eukaryota TM-MC*
NPO21387 Forsythia suspensa Species Oleaceae Eukaryota TM-MC*
NPO11170 Akebia trifoliata Species Lardizabalaceae Eukaryota TM-MC*
NPO19805 Forsythia viridissima Species Oleaceae Eukaryota TM-MC*
NPO2997 Aloe africana Species Xanthorrhoeaceae Eukaryota TM-MC*
NPO1436 Houttuynia cordata Species Saururaceae Eukaryota TM-MC*
NPO11578 Aloe vera Species Xanthorrhoeaceae Eukaryota TM-MC*
NPO11871 Illicium difengpi Species Schisandraceae Eukaryota TM-MC*
NPO14763 Aloe ferox Species Asphodelaceae Eukaryota TM-MC*
NPO17755 Inula helenium Species Asteraceae Eukaryota TM-MC*
NPO2837 Aloe spicata Species Asphodelaceae Eukaryota TM-MC*
NPO29010 Amomum compactum Species Zingiberaceae Eukaryota TM-MC*
NPO23548 Leonurus japonicus Species Lamiaceae Eukaryota TM-MC*
NPO12322 Amomum krervanh Species Zingiberaceae Eukaryota TM-MC*
NPO4682 Lindera aggregata Species Lauraceae Eukaryota TM-MC*
NPO13346 Lindera strichnifolia Species Tineidae Eukaryota TM-MC*
NPO1479 Amomum longiligulare Species Zingiberaceae Eukaryota TM-MC*
NPO11776 Lithospermum erythrorhizon Species Boraginaceae Eukaryota TM-MC*
NPO11820 Amomum villosum Species Zingiberaceae Eukaryota TM-MC*
NPO29110 Litsea cubeba Species Lauraceae Eukaryota TM-MC*
NPO1631 Amomum xanthioides Species Zingiberaceae Eukaryota TM-MC*
NPO18811 Magnolia biondii Species Magnoliaceae Eukaryota TM-MC*
NPO11421 Arnebia euchroma Species Boraginaceae Eukaryota TM-MC*
NPO15064 Magnolia denudata Species Magnoliaceae Eukaryota TM-MC*
NPO20297 Arnebia guttata Species Boraginaceae Eukaryota TM-MC*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT51 Individual Protein Microtubule-associated protein tau Homo sapiens Potency = 3981.1 nM PubChem BioAssay data set
NPT531 Individual Protein Nuclear receptor ROR-gamma Mus musculus Potency = 251.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 19.1 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 75.5 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 26779.3 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 NPC173996 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 NPC40249
1.0 High Similarity NPC131981
0.9556 High Similarity NPC247786
0.9556 High Similarity NPC293343
0.9556 High Similarity NPC258672
0.9333 High Similarity NPC20017
0.9333 High Similarity NPC294440
0.9149 High Similarity NPC274182
0.9111 High Similarity NPC285814
0.9111 High Similarity NPC98246
0.9111 High Similarity NPC83187
0.814 Intermediate Similarity NPC223315
0.7826 Intermediate Similarity NPC18397
0.7778 Intermediate Similarity NPC59570
0.7778 Intermediate Similarity NPC45270
0.7778 Intermediate Similarity NPC215118
0.7778 Intermediate Similarity NPC135077
0.7736 Intermediate Similarity NPC184819
0.7679 Intermediate Similarity NPC270042
0.7593 Intermediate Similarity NPC143597
0.7593 Intermediate Similarity NPC474105
0.7593 Intermediate Similarity NPC151464
0.7556 Intermediate Similarity NPC141634
0.7547 Intermediate Similarity NPC288296
0.7547 Intermediate Similarity NPC53245
0.7292 Intermediate Similarity NPC171783
0.7143 Intermediate Similarity NPC49575
0.7143 Intermediate Similarity NPC55004
0.7143 Intermediate Similarity NPC267626
0.7119 Intermediate Similarity NPC472306
0.6842 Remote Similarity NPC230823
0.6833 Remote Similarity NPC165695
0.678 Remote Similarity NPC25853
0.6724 Remote Similarity NPC30215
0.6724 Remote Similarity NPC266295
0.6724 Remote Similarity NPC94991
0.6721 Remote Similarity NPC128608
0.6667 Remote Similarity NPC236623
0.661 Remote Similarity NPC259261
0.6607 Remote Similarity NPC319589
0.6512 Remote Similarity NPC321646
0.6508 Remote Similarity NPC189917
0.6508 Remote Similarity NPC39462
0.6508 Remote Similarity NPC168824
0.6508 Remote Similarity NPC96812
0.6508 Remote Similarity NPC107704
0.6508 Remote Similarity NPC43300
0.6491 Remote Similarity NPC200258
0.6491 Remote Similarity NPC307063
0.6452 Remote Similarity NPC473902
0.6444 Remote Similarity NPC248190
0.6418 Remote Similarity NPC52667
0.6418 Remote Similarity NPC248567
0.6393 Remote Similarity NPC475795
0.6393 Remote Similarity NPC213152
0.6383 Remote Similarity NPC69245
0.6349 Remote Similarity NPC157518
0.6308 Remote Similarity NPC473225
0.6308 Remote Similarity NPC20610
0.6304 Remote Similarity NPC121215
0.6279 Remote Similarity NPC79887
0.6279 Remote Similarity NPC153439
0.6279 Remote Similarity NPC196434
0.6279 Remote Similarity NPC222997
0.6279 Remote Similarity NPC42403
0.6279 Remote Similarity NPC4962
0.6279 Remote Similarity NPC29561
0.6279 Remote Similarity NPC221192
0.6271 Remote Similarity NPC115385
0.6269 Remote Similarity NPC197701
0.625 Remote Similarity NPC323005
0.6232 Remote Similarity NPC132064
0.623 Remote Similarity NPC66145
0.6212 Remote Similarity NPC182815
0.6212 Remote Similarity NPC477857
0.6212 Remote Similarity NPC474962
0.619 Remote Similarity NPC212210
0.6182 Remote Similarity NPC116906
0.6167 Remote Similarity NPC127798
0.6136 Remote Similarity NPC168982
0.6119 Remote Similarity NPC307176
0.6119 Remote Similarity NPC477856
0.6119 Remote Similarity NPC214770
0.6119 Remote Similarity NPC40574
0.6119 Remote Similarity NPC159577
0.6119 Remote Similarity NPC35734
0.6119 Remote Similarity NPC108131
0.6119 Remote Similarity NPC282593
0.6102 Remote Similarity NPC20603
0.6066 Remote Similarity NPC143834
0.6066 Remote Similarity NPC9880
0.6066 Remote Similarity NPC230070
0.6066 Remote Similarity NPC87828
0.6056 Remote Similarity NPC74685
0.6056 Remote Similarity NPC169389
0.6056 Remote Similarity NPC475932
0.6047 Remote Similarity NPC295442
0.6047 Remote Similarity NPC38859
0.6047 Remote Similarity NPC198118
0.6034 Remote Similarity NPC202146
0.6034 Remote Similarity NPC32222
0.6032 Remote Similarity NPC32285
0.6029 Remote Similarity NPC115023
0.6029 Remote Similarity NPC311102
0.6029 Remote Similarity NPC320549
0.6029 Remote Similarity NPC5701
0.6029 Remote Similarity NPC473267
0.6029 Remote Similarity NPC156277
0.6029 Remote Similarity NPC223187
0.6029 Remote Similarity NPC151018
0.6029 Remote Similarity NPC470078
0.6029 Remote Similarity NPC234707
0.6029 Remote Similarity NPC305501
0.6029 Remote Similarity NPC110615
0.6029 Remote Similarity NPC58057
0.6 Remote Similarity NPC192427
0.6 Remote Similarity NPC268596
0.6 Remote Similarity NPC225318
0.6 Remote Similarity NPC16578
0.6 Remote Similarity NPC76608
0.6 Remote Similarity NPC42060
0.6 Remote Similarity NPC201263
0.6 Remote Similarity NPC149101
0.6 Remote Similarity NPC477931
0.6 Remote Similarity NPC268736
0.6 Remote Similarity NPC155441
0.5972 Remote Similarity NPC228911
0.597 Remote Similarity NPC6120
0.597 Remote Similarity NPC321732
0.597 Remote Similarity NPC196197
0.597 Remote Similarity NPC324607
0.597 Remote Similarity NPC469677
0.597 Remote Similarity NPC61702
0.597 Remote Similarity NPC327728
0.597 Remote Similarity NPC162867
0.597 Remote Similarity NPC213178
0.597 Remote Similarity NPC139397
0.597 Remote Similarity NPC131892
0.5968 Remote Similarity NPC84218
0.5957 Remote Similarity NPC218357
0.5942 Remote Similarity NPC232112
0.5942 Remote Similarity NPC303613
0.5942 Remote Similarity NPC474123
0.5942 Remote Similarity NPC310766
0.5942 Remote Similarity NPC470044
0.5942 Remote Similarity NPC470045
0.5942 Remote Similarity NPC251705
0.5942 Remote Similarity NPC474228
0.5932 Remote Similarity NPC283655
0.5932 Remote Similarity NPC178223
0.5932 Remote Similarity NPC166894
0.5932 Remote Similarity NPC89069
0.5932 Remote Similarity NPC277917
0.5909 Remote Similarity NPC478180
0.5909 Remote Similarity NPC475523
0.5909 Remote Similarity NPC130459
0.5909 Remote Similarity NPC474221
0.5902 Remote Similarity NPC27610
0.5902 Remote Similarity NPC56905
0.5882 Remote Similarity NPC265782
0.5882 Remote Similarity NPC476731
0.5882 Remote Similarity NPC260040
0.5882 Remote Similarity NPC251929
0.5882 Remote Similarity NPC2634
0.5873 Remote Similarity NPC83088
0.5873 Remote Similarity NPC60565
0.5873 Remote Similarity NPC97322
0.5862 Remote Similarity NPC474141
0.5857 Remote Similarity NPC255021
0.5857 Remote Similarity NPC159497
0.5857 Remote Similarity NPC254340
0.5857 Remote Similarity NPC472854
0.5818 Remote Similarity NPC13105
0.5814 Remote Similarity NPC100997
0.5806 Remote Similarity NPC96551
0.5806 Remote Similarity NPC285594
0.5797 Remote Similarity NPC470243
0.5797 Remote Similarity NPC89310
0.5797 Remote Similarity NPC126642
0.5797 Remote Similarity NPC54123
0.5797 Remote Similarity NPC472309
0.5789 Remote Similarity NPC27438
0.5781 Remote Similarity NPC167256
0.5775 Remote Similarity NPC72444
0.5775 Remote Similarity NPC472311
0.5775 Remote Similarity NPC125767
0.5775 Remote Similarity NPC255650
0.5775 Remote Similarity NPC293803
0.5775 Remote Similarity NPC273366
0.5775 Remote Similarity NPC21220
0.5775 Remote Similarity NPC195155
0.5775 Remote Similarity NPC97534
0.5775 Remote Similarity NPC174964
0.5763 Remote Similarity NPC63396
0.5763 Remote Similarity NPC202850
0.5758 Remote Similarity NPC176171
0.5741 Remote Similarity NPC314679
0.5738 Remote Similarity NPC29976
0.5738 Remote Similarity NPC150713
0.5735 Remote Similarity NPC476734

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC173996 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
1.0 High Similarity NPD343 Approved
1.0 High Similarity NPD345 Approved
1.0 High Similarity NPD344 Approved
0.6613 Remote Similarity NPD3171 Clinical (unspecified phase)
0.6308 Remote Similarity NPD5360 Phase 3
0.6308 Remote Similarity NPD5361 Clinical (unspecified phase)
0.625 Remote Similarity NPD4224 Phase 2
0.6119 Remote Similarity NPD4747 Approved
0.6119 Remote Similarity NPD4789 Approved
0.6078 Remote Similarity NPD387 Clinical (unspecified phase)
0.6061 Remote Similarity NPD3621 Clinical (unspecified phase)
0.6029 Remote Similarity NPD4809 Clinical (unspecified phase)
0.6029 Remote Similarity NPD4758 Discontinued
0.6029 Remote Similarity NPD4808 Clinical (unspecified phase)
0.6029 Remote Similarity NPD6081 Approved
0.597 Remote Similarity NPD3698 Phase 2
0.597 Remote Similarity NPD4137 Phase 3
0.597 Remote Similarity NPD3700 Clinical (unspecified phase)
0.597 Remote Similarity NPD3699 Clinical (unspecified phase)
0.5882 Remote Similarity NPD4245 Approved
0.5882 Remote Similarity NPD4244 Approved
0.5882 Remote Similarity NPD4691 Approved
0.5857 Remote Similarity NPD4687 Approved
0.5857 Remote Similarity NPD5733 Approved
0.5806 Remote Similarity NPD3198 Approved
0.5797 Remote Similarity NPD5777 Approved
0.5797 Remote Similarity NPD5276 Approved
0.5763 Remote Similarity NPD615 Clinical (unspecified phase)
0.5741 Remote Similarity NPD634 Phase 3
0.5634 Remote Similarity NPD4058 Approved
0.5634 Remote Similarity NPD6113 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   2537
ChEMBL   CHEMBL15768
ZINC  

Physicochemical Properties

Molecular Weight:  152.12
ALogP:  0.9693
MLogP:  2.45
XLogP:  2.127
# Rotatable Bonds:  3
Polar Surface Area:  17.07
# H-Bond Aceptor:  1
# H-Bond Donor:  0
# Rings:  2
# Heavy Atoms:  11

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
Source Organisms  
Biological Activities  
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