Natural Product: NPC164086

Natural Product ID:  NPC164086
Common Name:   1-Phenylbutane-1,3-Dione
IUPAC Name:   1-phenylbutane-1,3-dione
Synonyms:  
Molecular Formula:   C10H10O2
Standard InCHIKey:  CVBUKMMMRLOKQR-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C10H10O2/c1-8(11)7-10(12)9-5-3-2-4-6-9/h2-6H,7H2,1H3
Canonical SMILES:  O=C(c1ccccc1)CC(=O)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
NPO28877 Scutellaria baicalensis Species Lamiaceae Eukaryota HerDing*
NPO31378 Scutellaria balcalensis Species Lamiaceae Eukaryota TCM_Taiwan*
NPO8187 Schisandra chinensis Species Schisandraceae Eukaryota HerDing*
NPO29668 Oroxyli semen NA NA NA TCMSP*
NPO1753 Schisandrae chinensis fructus NA NA NA TCMSP*
NPO28877 Scutellaria baicalensis Species Lamiaceae Eukaryota TCMID*
NPO8187 Schisandra chinensis Species Schisandraceae Eukaryota TCMID*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified Potency 34586.1 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 22011.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 30824.9 nM PubChem BioAssay data set
NPT74 Individual Protein Proto-oncogene c-JUN Homo sapiens Potency 34886.1 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 6900.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 5529.1 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 61503.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 13769 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 NPC164086 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
0.9865 High Similarity NPC300205
0.973 High Similarity NPC36342
0.973 High Similarity NPC285470
0.973 High Similarity NPC2785
0.9595 High Similarity NPC245966
0.9474 High Similarity NPC190567
0.9359 High Similarity NPC273758
0.9351 High Similarity NPC145053
0.9221 High Similarity NPC71664
0.9103 High Similarity NPC273033
0.9103 High Similarity NPC12936
0.9103 High Similarity NPC73978
0.9054 High Similarity NPC285679
0.8919 High Similarity NPC74458
0.8902 High Similarity NPC69057
0.8902 High Similarity NPC43945
0.8875 High Similarity NPC215008
0.8795 High Similarity NPC157778
0.878 High Similarity NPC160339
0.878 High Similarity NPC307
0.8649 High Similarity NPC98880
0.8642 High Similarity NPC324624
0.8642 High Similarity NPC197581
0.8642 High Similarity NPC39600
0.8625 High Similarity NPC100039
0.8608 High Similarity NPC151405
0.8608 High Similarity NPC139901
0.8588 High Similarity NPC173413
0.8533 High Similarity NPC95289
0.8514 High Similarity NPC311343
0.85 High Similarity NPC285716
0.85 High Similarity NPC17408
0.85 High Similarity NPC95868
0.8488 Intermediate Similarity NPC133461
0.8488 Intermediate Similarity NPC284475
0.8481 Intermediate Similarity NPC76455
0.8481 Intermediate Similarity NPC137847
0.8462 Intermediate Similarity NPC78500
0.8434 Intermediate Similarity NPC252067
0.8391 Intermediate Similarity NPC59677
0.8391 Intermediate Similarity NPC155232
0.8391 Intermediate Similarity NPC188844
0.8391 Intermediate Similarity NPC153885
0.8391 Intermediate Similarity NPC1682
0.8375 Intermediate Similarity NPC272260
0.8372 Intermediate Similarity NPC277277
0.8372 Intermediate Similarity NPC19256
0.8354 Intermediate Similarity NPC179726
0.8354 Intermediate Similarity NPC329318
0.8353 Intermediate Similarity NPC473345
0.8353 Intermediate Similarity NPC267262
0.8295 Intermediate Similarity NPC238219
0.8295 Intermediate Similarity NPC289883
0.8272 Intermediate Similarity NPC477703
0.8256 Intermediate Similarity NPC418308
0.8256 Intermediate Similarity NPC113307
0.825 Intermediate Similarity NPC103488
0.8222 Intermediate Similarity NPC240042
0.8205 Intermediate Similarity NPC208075
0.8202 Intermediate Similarity NPC260233
0.8193 Intermediate Similarity NPC149263
0.814 Intermediate Similarity NPC153308
0.8125 Intermediate Similarity NPC9796
0.809 Intermediate Similarity NPC246757
0.809 Intermediate Similarity NPC291070
0.8077 Intermediate Similarity NPC271437
0.8068 Intermediate Similarity NPC110704
0.8022 Intermediate Similarity NPC239185
0.8 Intermediate Similarity NPC123476
0.7978 Intermediate Similarity NPC323420
0.7955 Intermediate Similarity NPC110420
0.7955 Intermediate Similarity NPC58872
0.7955 Intermediate Similarity NPC303967
0.7955 Intermediate Similarity NPC67585
0.7949 Intermediate Similarity NPC326200
0.7935 Intermediate Similarity NPC49994
0.7935 Intermediate Similarity NPC134882
0.7935 Intermediate Similarity NPC75724
0.7931 Intermediate Similarity NPC477704
0.7931 Intermediate Similarity NPC477693
0.7912 Intermediate Similarity NPC219573
0.7912 Intermediate Similarity NPC185208
0.7907 Intermediate Similarity NPC164526
0.7901 Intermediate Similarity NPC298023
0.7865 Intermediate Similarity NPC476484
0.7841 Intermediate Similarity NPC325709
0.7826 Intermediate Similarity NPC265220
0.7802 Intermediate Similarity NPC472880
0.7791 Intermediate Similarity NPC95965
0.7789 Intermediate Similarity NPC475939
0.7789 Intermediate Similarity NPC474866
0.7789 Intermediate Similarity NPC471829
0.7789 Intermediate Similarity NPC472691
0.7766 Intermediate Similarity NPC109514
0.7766 Intermediate Similarity NPC112552
0.7766 Intermediate Similarity NPC476993
0.7765 Intermediate Similarity NPC288903
0.7717 Intermediate Similarity NPC12695
0.7701 Intermediate Similarity NPC318107
0.7692 Intermediate Similarity NPC16190
0.7692 Intermediate Similarity NPC169222
0.7692 Intermediate Similarity NPC235059
0.7684 Intermediate Similarity NPC244427
0.7684 Intermediate Similarity NPC222390
0.7684 Intermediate Similarity NPC25458
0.7667 Intermediate Similarity NPC103346
0.7634 Intermediate Similarity NPC156021
0.7619 Intermediate Similarity NPC157055
0.7619 Intermediate Similarity NPC127343
0.7614 Intermediate Similarity NPC194326
0.7609 Intermediate Similarity NPC130398
0.7604 Intermediate Similarity NPC274443
0.7604 Intermediate Similarity NPC247976
0.7604 Intermediate Similarity NPC329556
0.7586 Intermediate Similarity NPC294134
0.7582 Intermediate Similarity NPC77273
0.7579 Intermediate Similarity NPC472879
0.7558 Intermediate Similarity NPC285773
0.7553 Intermediate Similarity NPC229242
0.7551 Intermediate Similarity NPC472699
0.7551 Intermediate Similarity NPC472700
0.7526 Intermediate Similarity NPC329282
0.75 Intermediate Similarity NPC34243
0.75 Intermediate Similarity NPC320891
0.75 Intermediate Similarity NPC261181
0.7475 Intermediate Similarity NPC472696
0.7475 Intermediate Similarity NPC472683
0.7475 Intermediate Similarity NPC472701
0.7475 Intermediate Similarity NPC472695
0.7474 Intermediate Similarity NPC325497
0.7474 Intermediate Similarity NPC217621
0.747 Intermediate Similarity NPC287790
0.747 Intermediate Similarity NPC3672
0.7449 Intermediate Similarity NPC474910
0.7449 Intermediate Similarity NPC167336
0.7449 Intermediate Similarity NPC172483
0.7447 Intermediate Similarity NPC276775
0.7447 Intermediate Similarity NPC103048
0.7447 Intermediate Similarity NPC249912
0.7447 Intermediate Similarity NPC92754
0.7447 Intermediate Similarity NPC253423
0.7444 Intermediate Similarity NPC231591
0.7442 Intermediate Similarity NPC230068
0.7439 Intermediate Similarity NPC32203
0.7439 Intermediate Similarity NPC206800
0.7423 Intermediate Similarity NPC474365
0.7423 Intermediate Similarity NPC301943
0.7416 Intermediate Similarity NPC322387
0.7381 Intermediate Similarity NPC50192
0.7374 Intermediate Similarity NPC6984
0.7374 Intermediate Similarity NPC100767
0.7368 Intermediate Similarity NPC225060
0.7368 Intermediate Similarity NPC78701
0.7368 Intermediate Similarity NPC145052
0.7368 Intermediate Similarity NPC35448
0.7363 Intermediate Similarity NPC62765
0.7356 Intermediate Similarity NPC44830
0.7347 Intermediate Similarity NPC249067
0.7333 Intermediate Similarity NPC329064
0.7326 Intermediate Similarity NPC89950
0.732 Intermediate Similarity NPC304873
0.73 Intermediate Similarity NPC34715
0.73 Intermediate Similarity NPC203732
0.73 Intermediate Similarity NPC226699
0.73 Intermediate Similarity NPC470391
0.7297 Intermediate Similarity NPC212114
0.7297 Intermediate Similarity NPC120441
0.7297 Intermediate Similarity NPC300345
0.7297 Intermediate Similarity NPC65873
0.7294 Intermediate Similarity NPC167577
0.7294 Intermediate Similarity NPC78517
0.7292 Intermediate Similarity NPC54647
0.7292 Intermediate Similarity NPC146351
0.7292 Intermediate Similarity NPC203925
0.7284 Intermediate Similarity NPC155429
0.7273 Intermediate Similarity NPC209632
0.7273 Intermediate Similarity NPC134120
0.7263 Intermediate Similarity NPC289201
0.7253 Intermediate Similarity NPC298115
0.7228 Intermediate Similarity NPC470252
0.7228 Intermediate Similarity NPC192577
0.7228 Intermediate Similarity NPC224584
0.7216 Intermediate Similarity NPC42211
0.7216 Intermediate Similarity NPC70624
0.7216 Intermediate Similarity NPC473325
0.72 Intermediate Similarity NPC30594
0.72 Intermediate Similarity NPC37622
0.7188 Intermediate Similarity NPC317280
0.7188 Intermediate Similarity NPC329387
0.7184 Intermediate Similarity NPC218855
0.7176 Intermediate Similarity NPC176228
0.7174 Intermediate Similarity NPC274455
0.7174 Intermediate Similarity NPC70940
0.7174 Intermediate Similarity NPC84288
0.7174 Intermediate Similarity NPC86670
0.7172 Intermediate Similarity NPC31786
0.7172 Intermediate Similarity NPC114594
0.7162 Intermediate Similarity NPC269586
0.7162 Intermediate Similarity NPC198841
0.7158 Intermediate Similarity NPC61944

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC164086 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
0.9103 High Similarity NPD942 Approved
0.8902 High Similarity NPD650 Approved
0.8675 High Similarity NPD506 Clinical (unspecified phase)
0.85 High Similarity NPD1507 Clinical (unspecified phase)
0.8488 Intermediate Similarity NPD7609 Phase 3
0.8391 Intermediate Similarity NPD1508 Approved
0.8391 Intermediate Similarity NPD7631 Approved
0.8111 Intermediate Similarity NPD1843 Approved
0.8022 Intermediate Similarity NPD3495 Discontinued
0.7826 Intermediate Similarity NPD1100 Approved
0.7826 Intermediate Similarity NPD1099 Approved
0.7805 Intermediate Similarity NPD227 Approved
0.7805 Intermediate Similarity NPD225 Approved
0.7711 Intermediate Similarity NPD9490 Approved
0.7701 Intermediate Similarity NPD9257 Approved
0.7701 Intermediate Similarity NPD9259 Approved
0.7604 Intermediate Similarity NPD1930 Approved
0.7604 Intermediate Similarity NPD1929 Approved
0.7604 Intermediate Similarity NPD1931 Clinical (unspecified phase)
0.7558 Intermediate Similarity NPD9491 Approved
0.7529 Intermediate Similarity NPD226 Approved
0.75 Intermediate Similarity NPD2648 Phase 3
0.75 Intermediate Similarity NPD1202 Approved
0.75 Intermediate Similarity NPD1932 Approved
0.75 Intermediate Similarity NPD2196 Discontinued
0.75 Intermediate Similarity NPD2171 Approved
0.75 Intermediate Similarity NPD2193 Phase 2
0.75 Intermediate Similarity NPD5122 Clinical (unspecified phase)
0.7474 Intermediate Similarity NPD2066 Phase 3
0.7439 Intermediate Similarity NPD9716 Approved
0.7416 Intermediate Similarity NPD1087 Approved
0.7363 Intermediate Similarity NPD9258 Approved
0.7363 Intermediate Similarity NPD9256 Approved
0.7347 Intermediate Similarity NPD1237 Approved
0.7283 Intermediate Similarity NPD1007 Discontinued
0.7273 Intermediate Similarity NPD2192 Approved
0.7273 Intermediate Similarity NPD1677 Discontinued
0.7273 Intermediate Similarity NPD2197 Approved
0.7253 Intermediate Similarity NPD800 Approved
0.7234 Intermediate Similarity NPD1693 Approved
0.7228 Intermediate Similarity NPD2329 Discontinued
0.7174 Intermediate Similarity NPD1086 Approved
0.7174 Intermediate Similarity NPD1089 Approved
0.7174 Intermediate Similarity NPD1090 Approved
0.7172 Intermediate Similarity NPD164 Approved
0.7172 Intermediate Similarity NPD2577 Clinical (unspecified phase)
0.7157 Intermediate Similarity NPD1317 Discontinued
0.7113 Intermediate Similarity NPD1238 Approved
0.7087 Intermediate Similarity NPD4141 Clinical (unspecified phase)
0.7065 Intermediate Similarity NPD5347 Phase 2
0.7065 Intermediate Similarity NPD5346 Phase 2
0.7053 Intermediate Similarity NPD4094 Approved
0.7053 Intermediate Similarity NPD9260 Approved
0.7033 Intermediate Similarity NPD4793 Discontinued
0.7021 Intermediate Similarity NPD1088 Approved
0.7019 Intermediate Similarity NPD1609 Clinical (unspecified phase)
0.699 Remote Similarity NPD664 Approved
0.6989 Remote Similarity NPD3673 Approved
0.6989 Remote Similarity NPD3672 Approved
0.697 Remote Similarity NPD813 Approved
0.6966 Remote Similarity NPD3971 Phase 1
0.6947 Remote Similarity NPD1563 Approved
0.6923 Remote Similarity NPD2181 Clinical (unspecified phase)
0.6915 Remote Similarity NPD1239 Approved
0.6907 Remote Similarity NPD4655 Approved
0.6907 Remote Similarity NPD4657 Approved
0.69 Remote Similarity NPD3357 Discontinued
0.6893 Remote Similarity NPD6831 Clinical (unspecified phase)
0.6893 Remote Similarity NPD2182 Approved
0.6822 Remote Similarity NPD1246 Approved
0.6813 Remote Similarity NPD5734 Clinical (unspecified phase)
0.6804 Remote Similarity NPD1989 Approved
0.6735 Remote Similarity NPD1566 Phase 3
0.6735 Remote Similarity NPD1564 Approved
0.6735 Remote Similarity NPD1565 Approved
0.6733 Remote Similarity NPD6647 Phase 2
0.6733 Remote Similarity NPD9261 Approved
0.6701 Remote Similarity NPD688 Clinical (unspecified phase)
0.6667 Remote Similarity NPD1282 Approved
0.6667 Remote Similarity NPD1075 Approved
0.6667 Remote Similarity NPD466 Approved
0.6667 Remote Similarity NPD5909 Discontinued
0.6667 Remote Similarity NPD1073 Approved
0.6667 Remote Similarity NPD1074 Approved
0.6667 Remote Similarity NPD9495 Approved
0.6636 Remote Similarity NPD7610 Discontinued
0.6634 Remote Similarity NPD6027 Approved
0.6634 Remote Similarity NPD6024 Approved
0.6627 Remote Similarity NPD9497 Clinical (unspecified phase)
0.6625 Remote Similarity NPD675 Discontinued
0.66 Remote Similarity NPD742 Approved
0.6577 Remote Similarity NPD7009 Phase 2
0.6574 Remote Similarity NPD1241 Discontinued
0.6543 Remote Similarity NPD173 Clinical (unspecified phase)
0.6518 Remote Similarity NPD1245 Approved
0.6514 Remote Similarity NPD690 Clinical (unspecified phase)
0.6514 Remote Similarity NPD5951 Approved
0.6481 Remote Similarity NPD5277 Phase 2
0.6476 Remote Similarity NPD9267 Approved
0.6476 Remote Similarity NPD9265 Clinical (unspecified phase)
0.6476 Remote Similarity NPD9263 Approved
0.6476 Remote Similarity NPD9264 Approved
0.6465 Remote Similarity NPD5206 Clinical (unspecified phase)
0.646 Remote Similarity NPD2345 Approved
0.646 Remote Similarity NPD1727 Approved
0.6436 Remote Similarity NPD7798 Approved
0.6435 Remote Similarity NPD3972 Approved
0.6422 Remote Similarity NPD7077 Approved
0.6422 Remote Similarity NPD7076 Approved
0.6415 Remote Similarity NPD74 Approved
0.6415 Remote Similarity NPD9266 Approved
0.6404 Remote Similarity NPD3836 Clinical (unspecified phase)
0.6404 Remote Similarity NPD7457 Clinical (unspecified phase)
0.64 Remote Similarity NPD9566 Approved
0.6396 Remote Similarity NPD9493 Approved
0.6396 Remote Similarity NPD405 Clinical (unspecified phase)
0.6389 Remote Similarity NPD9508 Approved
0.6373 Remote Similarity NPD3135 Clinical (unspecified phase)
0.6372 Remote Similarity NPD4196 Clinical (unspecified phase)
0.6355 Remote Similarity NPD2067 Discontinued
0.6348 Remote Similarity NPD6287 Discontinued
0.6339 Remote Similarity NPD997 Clinical (unspecified phase)
0.6337 Remote Similarity NPD253 Approved
0.633 Remote Similarity NPD6858 Approved
0.633 Remote Similarity NPD7094 Approved
0.6325 Remote Similarity NPD1876 Approved
0.6316 Remote Similarity NPD4733 Approved
0.6316 Remote Similarity NPD5836 Discontinued
0.6311 Remote Similarity NPD4803 Discontinued
0.6306 Remote Similarity NPD1025 Discontinued
0.6306 Remote Similarity NPD1323 Discontinued
0.6293 Remote Similarity NPD1077 Clinical (unspecified phase)
0.6286 Remote Similarity NPD1018 Approved
0.6283 Remote Similarity NPD9545 Approved
0.6279 Remote Similarity NPD294 Approved
0.6279 Remote Similarity NPD292 Approved
0.6275 Remote Similarity NPD3097 Clinical (unspecified phase)
0.6263 Remote Similarity NPD1066 Discontinued
0.6261 Remote Similarity NPD4879 Approved
0.6239 Remote Similarity NPD5157 Phase 1
0.6239 Remote Similarity NPD5159 Phase 2
0.6239 Remote Similarity NPD5158 Clinical (unspecified phase)
0.6228 Remote Similarity NPD1217 Clinical (unspecified phase)
0.6216 Remote Similarity NPD851 Approved
0.6216 Remote Similarity NPD853 Approved
0.6207 Remote Similarity NPD1547 Clinical (unspecified phase)
0.62 Remote Similarity NPD6048 Clinical (unspecified phase)
0.62 Remote Similarity NPD6049 Phase 2
0.6186 Remote Similarity NPD689 Discontinued
0.6186 Remote Similarity NPD6330 Clinical (unspecified phase)
0.6176 Remote Similarity NPD5926 Approved
0.6174 Remote Similarity NPD3412 Clinical (unspecified phase)
0.6174 Remote Similarity NPD7163 Clinical (unspecified phase)
0.6154 Remote Similarity NPD4878 Approved
0.6136 Remote Similarity NPD9593 Approved
0.6136 Remote Similarity NPD9592 Approved
0.6136 Remote Similarity NPD9590 Approved
0.6136 Remote Similarity NPD9594 Approved
0.6136 Remote Similarity NPD9589 Approved
0.6136 Remote Similarity NPD80 Approved
0.6136 Remote Similarity NPD9588 Approved
0.6136 Remote Similarity NPD9591 Approved
0.6132 Remote Similarity NPD1761 Approved
0.6132 Remote Similarity NPD5048 Discontinued
0.6132 Remote Similarity NPD1767 Approved
0.6132 Remote Similarity NPD1765 Approved
0.6132 Remote Similarity NPD1763 Approved
0.6132 Remote Similarity NPD1766 Approved
0.6126 Remote Similarity NPD1175 Approved
0.6091 Remote Similarity NPD2124 Approved
0.6083 Remote Similarity NPD2798 Approved
0.6075 Remote Similarity NPD467 Phase 1
0.6071 Remote Similarity NPD9281 Approved
0.6068 Remote Similarity NPD1201 Approved
0.6068 Remote Similarity NPD518 Clinical (unspecified phase)
0.6055 Remote Similarity NPD4234 Approved
0.6055 Remote Similarity NPD4233 Approved
0.6055 Remote Similarity NPD1756 Approved
0.6055 Remote Similarity NPD1752 Approved
0.605 Remote Similarity NPD1574 Approved
0.605 Remote Similarity NPD2056 Discontinued
0.6047 Remote Similarity NPD1673 Approved
0.6034 Remote Similarity NPD1104 Approved
0.6034 Remote Similarity NPD1362 Clinical (unspecified phase)
0.6023 Remote Similarity NPD9728 Phase 1
0.6017 Remote Similarity NPD3355 Approved
0.6017 Remote Similarity NPD9717 Approved
0.6017 Remote Similarity NPD3356 Approved
0.6 Remote Similarity NPD1470 Approved
0.6 Remote Similarity NPD1593 Approved
0.5983 Remote Similarity NPD1079 Discontinued
0.5982 Remote Similarity NPD2652 Approved
0.5982 Remote Similarity NPD2650 Approved
0.5966 Remote Similarity NPD182 Clinical (unspecified phase)
0.5955 Remote Similarity NPD505 Clinical (unspecified phase)
0.595 Remote Similarity NPD4980 Approved
0.5946 Remote Similarity NPD753 Approved
0.5943 Remote Similarity NPD5738 Clinical (unspecified phase)
0.5943 Remote Similarity NPD5765 Approved
0.5935 Remote Similarity NPD1190 Approved

Structure

External Identifiers

PubChem CID   7166
ChEMBL   CHEMBL3186793
ZINC  

Physicochemical Properties

Molecular Weight:  162.07
ALogP:  -0.4829
MLogP:  2.34
XLogP:  2.977
# Rotatable Bonds:  4
Polar Surface Area:  34.14
# H-Bond Aceptor:  2
# H-Bond Donor:  0
# Rings:  1
# Heavy Atoms:  12

Download Data

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Structure MOL file  
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Biological Activities  
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