Natural Product: NPC37644

Natural Product ID:  NPC37644
Common Name:   1-(2,6,6-Trimethyl-1,3-Cyclohexadien-1-Yl)-2-Buten-1-One
IUPAC Name:   (E)-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-2-en-1-one
Synonyms:  
Molecular Formula:   C13H18O
Standard InCHIKey:  POIARNZEYGURDG-FNORWQNLSA-N
Standard InCHI:  InChI=1S/C13H18O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5-8H,9H2,1-4H3/b7-5+
Canonical SMILES:  C/C=C/C(=O)C1=C(C)C=CCC1(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
NPO4325 Blastochloris viridis Species Hyphomicrobiaceae Bacteria UNPD*
NPO17400 Peltostigma guatemalense Species Rutaceae Eukaryota UNPD*
NPO19649 Akebia quinata Species Lardizabalaceae Eukaryota TM-MC*
NPO18022 Naucleopsis ternstroemiiflora Species Moraceae Eukaryota UNPD*
NPO15063 Leathesia nana Species Chordariaceae Eukaryota UNPD*
NPO11170 Akebia trifoliata Species Lardizabalaceae Eukaryota TM-MC*
NPO17865 Amathia pinnata Species Vesiculariidae Eukaryota UNPD*
NPO16089 Dumortiera hirsuta Species Dumortieraceae Eukaryota UNPD*
NPO28260 Senna alexandrina Species Fabaceae Eukaryota TM-MC*
NPO15552 Anacystis montana NA NA NA UNPD*
NPO14395 Lysimachia mauritiana Species Primulaceae Eukaryota UNPD*
NPO15373 Actaea dahurica Species Ranunculaceae Eukaryota TM-MC*
NPO17024 Vitis vinifera Species Vitaceae Eukaryota UNPD*
NPO14685 Swertia franchetiana Species Gentianaceae Eukaryota UNPD*
NPO15890 Actaea cimicifuga Species Ranunculaceae Eukaryota TM-MC*
NPO17472 Drechslera avenae Species Pleosporaceae Eukaryota UNPD*
NPO21724 Sabina sargentii NA NA NA UNPD*
NPO389 Actaea heracleifolia Species Ranunculaceae Eukaryota TM-MC*
NPO16857 Hypericum laricifolium Species Hypericaceae Eukaryota UNPD*
NPO1797 Homo sapiens Species Hominidae Eukaryota urine PMID[24023812]
NPO2727 Actaea simplex Species Ranunculaceae Eukaryota TM-MC*
NPO15803 Artemisia assoana Species Asteraceae Eukaryota UNPD*
NPO29791 Cirsium palustre Species Asteraceae Eukaryota Root PMID[22474978]
NPO13879 Humulus lupulus Species Cannabaceae Eukaryota TM-MC*
NPO2507 Rumex maritimus Species Polygonaceae Eukaryota UNPD*
NPO9516 Gnetum latifolium Species Gnetaceae Eukaryota UNPD*
NPO23256 Mentha arvensis Species Lamiaceae Eukaryota TM-MC*
NPO17702 Astragalus sempervirens Species Fabaceae Eukaryota UNPD*
NPO15467 Hedysarum connatum Species Fabaceae Eukaryota UNPD*
NPO13857 Mentha canadensis Species Lamiaceae Eukaryota TM-MC*
NPO6160 Vaccinium oxycoccos Species Ericaceae Eukaryota UNPD*
NPO17633 Viguiera incana Species Asteraceae Eukaryota UNPD*
NPO5241 Myristica fragrans Species Myristicaceae Eukaryota TM-MC*
NPO8506 Cotyledon secunda Species Crassulaceae Eukaryota UNPD*
NPO17169 Adiantum lunulatum Species Pteridaceae Eukaryota UNPD*
NPO7510 Ixora chinensis Species Rubiaceae Eukaryota TCMID*
NPO8650.1 Perilla frutescens var. arguta Varieties Lamiaceae Eukaryota TCMID*
NPO26327 Chaenomeles sinensis Species Rosaceae Eukaryota UNPD*
NPO17094 Sinularia depressa Species Alcyoniidae Eukaryota UNPD*
NPO16493 Nasutitermes ephratae Species Termitoidae Eukaryota UNPD*
NPO13989 Uncaria macrophylla Species Rubiaceae Eukaryota TCMID*
NPO3964 Calostephane divaricata Species Asteraceae Eukaryota UNPD*
NPO11917 Asterospicularia laurae Species Xeniidae Eukaryota UNPD*
NPO17942 Wikstroemia retusa Species Thymelaeaceae Eukaryota UNPD*
NPO10989 Annona cornifolia Species Annonaceae Eukaryota UNPD*
NPO17544 Acacia adunca Species Fabaceae Eukaryota UNPD*
NPO17786 Marrubium anisodon Species Lamiaceae Eukaryota UNPD*
NPO13407 Goniothalamus malayanus Species Annonaceae Eukaryota UNPD*
NPO6881 Caragana aurantiaca Species Fabaceae Eukaryota UNPD*
NPO15659 Zanthoxylum tetraspermum Species Rutaceae Eukaryota UNPD*
NPO14859 Bishovia boliviensis NA NA NA UNPD*
NPO10417 Ipomoea digitata Species Convolvulaceae Eukaryota UNPD*
NPO13847 Streptomyces avermitilis Species Streptomycetaceae Bacteria UNPD*
NPO24198 Radix cynanchi paniculati Species Lymnaeidae Eukaryota TCMSP*
NPO16369 Lepisorus ussuriensis Species Polypodiaceae Eukaryota UNPD*
NPO29720 Dianthi herba NA NA NA TCMSP*
NPO11538 Salvia syriaca Species Lamiaceae Eukaryota UNPD*
NPO5446 Campsis flos Species Bignoniaceae Eukaryota TCMSP*
NPO16731 Phoebe pittieri Species Lauraceae Eukaryota UNPD*
NPO9158 Mahoniae folum NA NA NA TCMSP*
NPO16611 Alstonia spathulata Species Apocynaceae Eukaryota UNPD*
NPO28423 Apocyniveneti folium NA NA NA TCMSP*
NPO17242 Laurencia spectabilis Species Rhodomelaceae Eukaryota UNPD*
NPO4054 Lysimachiae foenigraeci herba NA NA NA TCMSP*
NPO11641 Solanum laxum Species Solanaceae Eukaryota UNPD*
NPO4181 Pseudoalteromonas luteoviolacea Species Pseudoalteromonadaceae Bacteria UNPD*
NPO9499 Epimrdii herba NA NA NA TCMSP*
NPO13642 Pastinaca sativa Species Apiaceae Eukaryota UNPD*
NPO12703 Eucalyptus melliodora Species Myrtaceae Eukaryota UNPD*
NPO17237 Ephedra herba Species Ephedraceae Eukaryota TCMSP*
NPO15227 Helipterum roseum Species Asteraceae Eukaryota UNPD*
NPO13167 Scutellaria amoena Species Lamiaceae Eukaryota UNPD*
NPO29685 Eucommiae folium NA NA NA TCMSP*
NPO947 Rauvolfia vomitoria Species Apocynaceae Eukaryota UNPD*
NPO7562 Premna odorata Species Lamiaceae Eukaryota UNPD*
NPO18105 Fructus ligustri lucidi NA NA NA TCMSP*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT603 Individual Protein Olfactory receptor 5K1 Homo sapiens Inhibition >= 40 % Patent: WO2013171535 A3

  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 NPC37644 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
0.8627 High Similarity NPC118788
0.8491 Intermediate Similarity NPC295777
0.8491 Intermediate Similarity NPC69898
0.8462 Intermediate Similarity NPC64866
0.8393 Intermediate Similarity NPC311852
0.8269 Intermediate Similarity NPC228776
0.8269 Intermediate Similarity NPC176819
0.8269 Intermediate Similarity NPC163984
0.8269 Intermediate Similarity NPC32351
0.8269 Intermediate Similarity NPC58970
0.8163 Intermediate Similarity NPC216921
0.8148 Intermediate Similarity NPC23117
0.8148 Intermediate Similarity NPC14002
0.8113 Intermediate Similarity NPC30433
0.8 Intermediate Similarity NPC4638
0.8 Intermediate Similarity NPC5626
0.7925 Intermediate Similarity NPC15325
0.7843 Intermediate Similarity NPC166788
0.7843 Intermediate Similarity NPC191337
0.7833 Intermediate Similarity NPC288253
0.7818 Intermediate Similarity NPC296311
0.7818 Intermediate Similarity NPC268564
0.7647 Intermediate Similarity NPC477686
0.7647 Intermediate Similarity NPC25771
0.7627 Intermediate Similarity NPC203233
0.7586 Intermediate Similarity NPC208749
0.7586 Intermediate Similarity NPC321568
0.7586 Intermediate Similarity NPC281986
0.7586 Intermediate Similarity NPC22019
0.7586 Intermediate Similarity NPC115385
0.7581 Intermediate Similarity NPC251118
0.7551 Intermediate Similarity NPC113082
0.7547 Intermediate Similarity NPC91962
0.7541 Intermediate Similarity NPC32285
0.7541 Intermediate Similarity NPC165695
0.7541 Intermediate Similarity NPC167256
0.75 Intermediate Similarity NPC127582
0.75 Intermediate Similarity NPC45283
0.75 Intermediate Similarity NPC310992
0.7458 Intermediate Similarity NPC56905
0.7458 Intermediate Similarity NPC27610
0.7458 Intermediate Similarity NPC170799
0.7458 Intermediate Similarity NPC308108
0.7451 Intermediate Similarity NPC292463
0.7419 Intermediate Similarity NPC150162
0.7419 Intermediate Similarity NPC212210
0.7414 Intermediate Similarity NPC473733
0.7377 Intermediate Similarity NPC213152
0.7358 Intermediate Similarity NPC8610
0.7358 Intermediate Similarity NPC14917
0.7358 Intermediate Similarity NPC236355
0.7358 Intermediate Similarity NPC4079
0.7358 Intermediate Similarity NPC100380
0.7358 Intermediate Similarity NPC262558
0.7344 Intermediate Similarity NPC106613
0.7333 Intermediate Similarity NPC96551
0.7333 Intermediate Similarity NPC285594
0.7313 Intermediate Similarity NPC276336
0.7313 Intermediate Similarity NPC153660
0.7273 Intermediate Similarity NPC116906
0.7258 Intermediate Similarity NPC322457
0.7231 Intermediate Similarity NPC260474
0.7231 Intermediate Similarity NPC87141
0.7231 Intermediate Similarity NPC188292
0.7213 Intermediate Similarity NPC25853
0.72 Intermediate Similarity NPC111474
0.7167 Intermediate Similarity NPC266295
0.7167 Intermediate Similarity NPC94991
0.7167 Intermediate Similarity NPC30215
0.7167 Intermediate Similarity NPC60772
0.7164 Intermediate Similarity NPC181204
0.7143 Intermediate Similarity NPC155880
0.7143 Intermediate Similarity NPC92863
0.7143 Intermediate Similarity NPC475124
0.7143 Intermediate Similarity NPC6697
0.7143 Intermediate Similarity NPC285371
0.7121 Intermediate Similarity NPC256846
0.7121 Intermediate Similarity NPC473603
0.7121 Intermediate Similarity NPC136473
0.7121 Intermediate Similarity NPC476059
0.7115 Intermediate Similarity NPC301972
0.7097 Intermediate Similarity NPC97322
0.7091 Intermediate Similarity NPC145311
0.7077 Intermediate Similarity NPC475523
0.7069 Intermediate Similarity NPC209431
0.7069 Intermediate Similarity NPC100809
0.7049 Intermediate Similarity NPC259261
0.7049 Intermediate Similarity NPC276764
0.7049 Intermediate Similarity NPC143834
0.7049 Intermediate Similarity NPC472304
0.7037 Intermediate Similarity NPC471752
0.7031 Intermediate Similarity NPC470329
0.7018 Intermediate Similarity NPC471751
0.7 Intermediate Similarity NPC217923
0.6984 Remote Similarity NPC202118
0.6984 Remote Similarity NPC197238
0.697 Remote Similarity NPC155198
0.6957 Remote Similarity NPC474796
0.6957 Remote Similarity NPC474797
0.6957 Remote Similarity NPC329866
0.6949 Remote Similarity NPC275472
0.6949 Remote Similarity NPC188789
0.6939 Remote Similarity NPC185839
0.6912 Remote Similarity NPC54123
0.6897 Remote Similarity NPC474141
0.6875 Remote Similarity NPC469662
0.6866 Remote Similarity NPC474060
0.6857 Remote Similarity NPC169056
0.6857 Remote Similarity NPC166018
0.6857 Remote Similarity NPC225665
0.6857 Remote Similarity NPC473171
0.6842 Remote Similarity NPC27438
0.6825 Remote Similarity NPC64985
0.6825 Remote Similarity NPC228574
0.6825 Remote Similarity NPC294304
0.6825 Remote Similarity NPC317025
0.6825 Remote Similarity NPC329416
0.6825 Remote Similarity NPC260573
0.6825 Remote Similarity NPC475795
0.6825 Remote Similarity NPC326645
0.6825 Remote Similarity NPC317177
0.6818 Remote Similarity NPC254886
0.6812 Remote Similarity NPC251705
0.6812 Remote Similarity NPC470045
0.6812 Remote Similarity NPC470044
0.68 Remote Similarity NPC180840
0.678 Remote Similarity NPC250539
0.678 Remote Similarity NPC322461
0.6765 Remote Similarity NPC265782
0.6765 Remote Similarity NPC251929
0.6765 Remote Similarity NPC2634
0.6765 Remote Similarity NPC203819
0.6761 Remote Similarity NPC469793
0.6761 Remote Similarity NPC110725
0.6761 Remote Similarity NPC469796
0.6735 Remote Similarity NPC38497
0.6727 Remote Similarity NPC195246
0.6727 Remote Similarity NPC22098
0.6727 Remote Similarity NPC276009
0.6721 Remote Similarity NPC230823
0.6721 Remote Similarity NPC193695
0.6721 Remote Similarity NPC267626
0.6721 Remote Similarity NPC192427
0.6721 Remote Similarity NPC49575
0.6721 Remote Similarity NPC55004
0.6719 Remote Similarity NPC190049
0.6714 Remote Similarity NPC309852
0.6714 Remote Similarity NPC122244
0.6667 Remote Similarity NPC176171
0.6667 Remote Similarity NPC474562
0.6667 Remote Similarity NPC114841
0.6667 Remote Similarity NPC234707
0.6667 Remote Similarity NPC225467
0.6667 Remote Similarity NPC92327
0.6667 Remote Similarity NPC470078
0.6667 Remote Similarity NPC297280
0.6667 Remote Similarity NPC200258
0.6667 Remote Similarity NPC115023
0.6667 Remote Similarity NPC5701
0.6667 Remote Similarity NPC471753
0.6667 Remote Similarity NPC95863
0.662 Remote Similarity NPC476346
0.662 Remote Similarity NPC293803
0.6618 Remote Similarity NPC139397
0.6615 Remote Similarity NPC473902
0.6613 Remote Similarity NPC281195
0.6607 Remote Similarity NPC324812
0.6604 Remote Similarity NPC208936
0.6575 Remote Similarity NPC189485
0.6571 Remote Similarity NPC474228
0.6571 Remote Similarity NPC323437
0.6571 Remote Similarity NPC201562
0.6571 Remote Similarity NPC303613
0.6571 Remote Similarity NPC186042
0.6571 Remote Similarity NPC29542
0.6567 Remote Similarity NPC176107
0.6567 Remote Similarity NPC290350
0.6567 Remote Similarity NPC4370
0.6567 Remote Similarity NPC269985
0.6562 Remote Similarity NPC60565
0.6562 Remote Similarity NPC269737
0.6557 Remote Similarity NPC20603
0.6557 Remote Similarity NPC325977
0.6552 Remote Similarity NPC236623
0.6538 Remote Similarity NPC183670
0.6531 Remote Similarity NPC269641
0.6528 Remote Similarity NPC1254
0.6528 Remote Similarity NPC69408
0.6528 Remote Similarity NPC250621
0.6528 Remote Similarity NPC40353
0.6522 Remote Similarity NPC260040
0.6522 Remote Similarity NPC35734
0.6522 Remote Similarity NPC307176
0.6522 Remote Similarity NPC282593
0.6522 Remote Similarity NPC159577
0.6515 Remote Similarity NPC268039
0.6515 Remote Similarity NPC183422
0.65 Remote Similarity NPC95581
0.65 Remote Similarity NPC63396
0.65 Remote Similarity NPC202850

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC37644 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
0.7458 Intermediate Similarity NPD287 Approved
0.7206 Intermediate Similarity NPD4058 Approved
0.6957 Remote Similarity NPD4687 Approved
0.6912 Remote Similarity NPD5276 Approved
0.6825 Remote Similarity NPD4192 Approved
0.6825 Remote Similarity NPD4194 Approved
0.6825 Remote Similarity NPD4193 Approved
0.6825 Remote Similarity NPD4191 Approved
0.6765 Remote Similarity NPD4691 Approved
0.6714 Remote Similarity NPD5733 Approved
0.6667 Remote Similarity NPD5783 Phase 3
0.6618 Remote Similarity NPD4137 Phase 3
0.6522 Remote Similarity NPD4747 Approved
0.6418 Remote Similarity NPD7331 Phase 2
0.64 Remote Similarity NPD8259 Clinical (unspecified phase)
0.6364 Remote Similarity NPD3527 Clinical (unspecified phase)
0.629 Remote Similarity NPD4219 Approved
0.6232 Remote Similarity NPD3621 Clinical (unspecified phase)
0.623 Remote Similarity NPD539 Approved
0.6207 Remote Similarity NPD8262 Approved
0.6176 Remote Similarity NPD6108 Clinical (unspecified phase)
0.6119 Remote Similarity NPD5325 Clinical (unspecified phase)
0.6087 Remote Similarity NPD3709 Clinical (unspecified phase)
0.6026 Remote Similarity NPD5209 Approved
0.5974 Remote Similarity NPD4695 Discontinued
0.597 Remote Similarity NPD2664 Clinical (unspecified phase)
0.5962 Remote Similarity NPD319 Phase 1
0.5946 Remote Similarity NPD8039 Approved
0.5938 Remote Similarity NPD8779 Phase 3
0.5932 Remote Similarity NPD4220 Pre-registration
0.5873 Remote Similarity NPD4627 Clinical (unspecified phase)
0.5802 Remote Similarity NPD1696 Phase 3
0.5797 Remote Similarity NPD7341 Phase 2
0.5783 Remote Similarity NPD4518 Approved
0.5732 Remote Similarity NPD5280 Approved
0.5732 Remote Similarity NPD4694 Approved
0.5732 Remote Similarity NPD5690 Phase 2
0.5732 Remote Similarity NPD5279 Phase 3
0.5696 Remote Similarity NPD8028 Phase 2
0.569 Remote Similarity NPD3174 Discontinued
0.5663 Remote Similarity NPD3573 Approved
0.5652 Remote Similarity NPD1984 Approved
0.5647 Remote Similarity NPD5207 Approved
0.5641 Remote Similarity NPD4195 Approved
0.5625 Remote Similarity NPD4223 Phase 3
0.5625 Remote Similarity NPD4221 Approved
0.561 Remote Similarity NPD1694 Approved

Structure

External Identifiers

PubChem CID   5366074
ChEMBL   CHEMBL3733030
ZINC  

Physicochemical Properties

Molecular Weight:  190.14
ALogP:  2.9586
MLogP:  2.78
XLogP:  3.407
# Rotatable Bonds:  6
Polar Surface Area:  17.07
# H-Bond Aceptor:  1
# H-Bond Donor:  0
# Rings:  1
# Heavy Atoms:  14

Download Data

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