Natural Product: NPC98880

Natural Product ID:  NPC98880
Common Name:   (E)-3-Methyl-4-Phenylbut-3-En-2-One
IUPAC Name:   (E)-3-methyl-4-phenylbut-3-en-2-one
Synonyms:  
Molecular Formula:   C11H12O
Standard InCHIKey:  BQJFBHBDOAIIGS-CMDGGOBGSA-N
Standard InCHI:  InChI=1S/C11H12O/c1-9(10(2)12)8-11-6-4-3-5-7-11/h3-8H,1-2H3/b9-8+
Canonical SMILES:  C/C(=Cc1ccccc1)/C(=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
NPO17922 Fritiliariae irrhosae bulbus NA NA NA TCMSP*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2679 Cell Line LLC-MK2 Macaca mulatta CC50 = 687500 nM 24398381
NPT2 Others Unspecified CC50 = 742500 nM 24398381
NPT580 Organism Trypanosoma cruzi Trypanosoma cruzi EC50 > 100000 nM 24398381
NPT580 Organism Trypanosoma cruzi Trypanosoma cruzi IC50 > 100000 nM 24398381
NPT634 Organism Leishmania amazonensis Leishmania amazonensis IC50 > 100000 nM 24398381

  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 NPC98880 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
0.9846 High Similarity NPC95289
0.9844 High Similarity NPC311343
0.9118 High Similarity NPC326200
0.8889 High Similarity NPC36342
0.8889 High Similarity NPC2785
0.8889 High Similarity NPC285470
0.8841 High Similarity NPC74458
0.8824 High Similarity NPC235059
0.8824 High Similarity NPC169222
0.8824 High Similarity NPC16190
0.8767 High Similarity NPC300205
0.875 High Similarity NPC245966
0.875 High Similarity NPC179726
0.8714 High Similarity NPC285679
0.8649 High Similarity NPC164086
0.8649 High Similarity NPC190567
0.8533 High Similarity NPC145053
0.8514 High Similarity NPC139901
0.8514 High Similarity NPC151405
0.8493 Intermediate Similarity NPC329318
0.84 Intermediate Similarity NPC71664
0.84 Intermediate Similarity NPC17408
0.84 Intermediate Similarity NPC285716
0.8378 Intermediate Similarity NPC76455
0.8378 Intermediate Similarity NPC137847
0.8289 Intermediate Similarity NPC12936
0.8289 Intermediate Similarity NPC273033
0.8281 Intermediate Similarity NPC269586
0.8243 Intermediate Similarity NPC3672
0.8243 Intermediate Similarity NPC287790
0.8219 Intermediate Similarity NPC206800
0.8219 Intermediate Similarity NPC32203
0.8158 Intermediate Similarity NPC95868
0.8154 Intermediate Similarity NPC300345
0.8154 Intermediate Similarity NPC65873
0.8154 Intermediate Similarity NPC120441
0.8154 Intermediate Similarity NPC212114
0.8133 Intermediate Similarity NPC50192
0.8133 Intermediate Similarity NPC103488
0.8125 Intermediate Similarity NPC149436
0.8125 Intermediate Similarity NPC277704
0.8077 Intermediate Similarity NPC273758
0.8056 Intermediate Similarity NPC155429
0.8052 Intermediate Similarity NPC73978
0.8052 Intermediate Similarity NPC100039
0.8052 Intermediate Similarity NPC89950
0.803 Intermediate Similarity NPC8235
0.8026 Intermediate Similarity NPC167577
0.8026 Intermediate Similarity NPC78517
0.8 Intermediate Similarity NPC160339
0.8 Intermediate Similarity NPC307
0.8 Intermediate Similarity NPC9796
0.8 Intermediate Similarity NPC198841
0.7945 Intermediate Similarity NPC271437
0.791 Intermediate Similarity NPC147062
0.791 Intermediate Similarity NPC169110
0.7901 Intermediate Similarity NPC69057
0.7901 Intermediate Similarity NPC43945
0.7895 Intermediate Similarity NPC176228
0.7867 Intermediate Similarity NPC78500
0.7848 Intermediate Similarity NPC215008
0.7848 Intermediate Similarity NPC324624
0.7848 Intermediate Similarity NPC197581
0.7848 Intermediate Similarity NPC39600
0.7838 Intermediate Similarity NPC208075
0.7821 Intermediate Similarity NPC71795
0.7821 Intermediate Similarity NPC303245
0.7805 Intermediate Similarity NPC157778
0.7794 Intermediate Similarity NPC210849
0.7794 Intermediate Similarity NPC310758
0.7794 Intermediate Similarity NPC238023
0.7794 Intermediate Similarity NPC54368
0.7794 Intermediate Similarity NPC135924
0.7794 Intermediate Similarity NPC150196
0.7794 Intermediate Similarity NPC248705
0.7792 Intermediate Similarity NPC272260
0.7763 Intermediate Similarity NPC298023
0.7761 Intermediate Similarity NPC36357
0.7761 Intermediate Similarity NPC114327
0.7761 Intermediate Similarity NPC64270
0.7722 Intermediate Similarity NPC99240
0.7692 Intermediate Similarity NPC477703
0.7683 Intermediate Similarity NPC194326
0.7681 Intermediate Similarity NPC29680
0.7654 Intermediate Similarity NPC252067
0.7654 Intermediate Similarity NPC53299
0.7654 Intermediate Similarity NPC123476
0.7639 Intermediate Similarity NPC78954
0.7639 Intermediate Similarity NPC239931
0.7639 Intermediate Similarity NPC82770
0.7632 Intermediate Similarity NPC175393
0.7625 Intermediate Similarity NPC127491
0.7625 Intermediate Similarity NPC308619
0.7625 Intermediate Similarity NPC149263
0.7625 Intermediate Similarity NPC324835
0.7619 Intermediate Similarity NPC303967
0.7619 Intermediate Similarity NPC173413
0.7619 Intermediate Similarity NPC277277
0.7619 Intermediate Similarity NPC110420
0.7619 Intermediate Similarity NPC67585
0.759 Intermediate Similarity NPC267262
0.759 Intermediate Similarity NPC473345
0.7571 Intermediate Similarity NPC88566
0.7536 Intermediate Similarity NPC246588
0.7531 Intermediate Similarity NPC44546
0.7529 Intermediate Similarity NPC284475
0.7529 Intermediate Similarity NPC133461
0.7529 Intermediate Similarity NPC476484
0.75 Intermediate Similarity NPC418308
0.75 Intermediate Similarity NPC189371
0.75 Intermediate Similarity NPC113307
0.7468 Intermediate Similarity NPC157055
0.7468 Intermediate Similarity NPC121800
0.7465 Intermediate Similarity NPC198023
0.7465 Intermediate Similarity NPC155172
0.7465 Intermediate Similarity NPC32312
0.7442 Intermediate Similarity NPC153885
0.7442 Intermediate Similarity NPC59677
0.7442 Intermediate Similarity NPC188844
0.7442 Intermediate Similarity NPC1682
0.7442 Intermediate Similarity NPC155232
0.7429 Intermediate Similarity NPC22786
0.7429 Intermediate Similarity NPC200745
0.7429 Intermediate Similarity NPC66517
0.7429 Intermediate Similarity NPC71009
0.7412 Intermediate Similarity NPC108026
0.7412 Intermediate Similarity NPC19256
0.7407 Intermediate Similarity NPC243289
0.7407 Intermediate Similarity NPC208183
0.7381 Intermediate Similarity NPC477693
0.7381 Intermediate Similarity NPC153308
0.7381 Intermediate Similarity NPC477704
0.7361 Intermediate Similarity NPC178527
0.7356 Intermediate Similarity NPC291070
0.7356 Intermediate Similarity NPC238219
0.7356 Intermediate Similarity NPC246757
0.7356 Intermediate Similarity NPC289883
0.7342 Intermediate Similarity NPC170484
0.7333 Intermediate Similarity NPC208302
0.7324 Intermediate Similarity NPC21211
0.7324 Intermediate Similarity NPC113670
0.7324 Intermediate Similarity NPC45756
0.7294 Intermediate Similarity NPC173443
0.7286 Intermediate Similarity NPC45255
0.7284 Intermediate Similarity NPC323103
0.7284 Intermediate Similarity NPC230068
0.7284 Intermediate Similarity NPC103387
0.7273 Intermediate Similarity NPC260233
0.7262 Intermediate Similarity NPC169050
0.7262 Intermediate Similarity NPC96625
0.7262 Intermediate Similarity NPC286608
0.726 Intermediate Similarity NPC267443
0.726 Intermediate Similarity NPC6107
0.725 Intermediate Similarity NPC127343
0.7241 Intermediate Similarity NPC77273
0.7241 Intermediate Similarity NPC323420
0.7229 Intermediate Similarity NPC95965
0.7222 Intermediate Similarity NPC291066
0.7209 Intermediate Similarity NPC58872
0.7195 Intermediate Similarity NPC288903
0.7195 Intermediate Similarity NPC270507
0.7191 Intermediate Similarity NPC12695
0.7191 Intermediate Similarity NPC185208
0.7191 Intermediate Similarity NPC219573
0.7159 Intermediate Similarity NPC181709
0.7143 Intermediate Similarity NPC164526
0.7143 Intermediate Similarity NPC108218
0.7143 Intermediate Similarity NPC147578
0.7126 Intermediate Similarity NPC110704
0.7126 Intermediate Similarity NPC475059
0.7126 Intermediate Similarity NPC475023
0.7125 Intermediate Similarity NPC469894
0.7123 Intermediate Similarity NPC113837
0.7123 Intermediate Similarity NPC289915
0.7123 Intermediate Similarity NPC36440
0.7111 Intermediate Similarity NPC239185
0.7111 Intermediate Similarity NPC240042
0.7111 Intermediate Similarity NPC278228
0.7108 Intermediate Similarity NPC267704
0.7093 Intermediate Similarity NPC298115
0.7093 Intermediate Similarity NPC325709
0.7093 Intermediate Similarity NPC231591
0.7083 Intermediate Similarity NPC50266
0.7079 Intermediate Similarity NPC473347
0.7079 Intermediate Similarity NPC5472
0.7079 Intermediate Similarity NPC472880
0.7067 Intermediate Similarity NPC213570
0.7067 Intermediate Similarity NPC139416
0.7067 Intermediate Similarity NPC246822
0.7059 Intermediate Similarity NPC53492
0.7059 Intermediate Similarity NPC17497
0.7059 Intermediate Similarity NPC305602
0.7045 Intermediate Similarity NPC475057
0.7042 Intermediate Similarity NPC200624
0.7037 Intermediate Similarity NPC328178
0.7033 Intermediate Similarity NPC49994
0.7033 Intermediate Similarity NPC145052
0.7033 Intermediate Similarity NPC179411
0.7033 Intermediate Similarity NPC75724
0.7033 Intermediate Similarity NPC476120

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC98880 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
0.8289 Intermediate Similarity NPD942 Approved
0.8219 Intermediate Similarity NPD9716 Approved
0.8158 Intermediate Similarity NPD1507 Clinical (unspecified phase)
0.7901 Intermediate Similarity NPD506 Clinical (unspecified phase)
0.7901 Intermediate Similarity NPD650 Approved
0.7529 Intermediate Similarity NPD1007 Discontinued
0.7529 Intermediate Similarity NPD7609 Phase 3
0.7442 Intermediate Similarity NPD7631 Approved
0.7436 Intermediate Similarity NPD225 Approved
0.7436 Intermediate Similarity NPD227 Approved
0.7407 Intermediate Similarity NPD3971 Phase 1
0.7324 Intermediate Similarity NPD675 Discontinued
0.7262 Intermediate Similarity NPD1282 Approved
0.7241 Intermediate Similarity NPD1508 Approved
0.7229 Intermediate Similarity NPD5734 Clinical (unspecified phase)
0.7222 Intermediate Similarity NPD173 Clinical (unspecified phase)
0.716 Intermediate Similarity NPD226 Approved
0.7159 Intermediate Similarity NPD5122 Clinical (unspecified phase)
0.7125 Intermediate Similarity NPD9490 Approved
0.7111 Intermediate Similarity NPD1099 Approved
0.7111 Intermediate Similarity NPD3495 Discontinued
0.7111 Intermediate Similarity NPD1100 Approved
0.7067 Intermediate Similarity NPD9497 Clinical (unspecified phase)
0.7 Intermediate Similarity NPD1843 Approved
0.6988 Remote Similarity NPD9491 Approved
0.6957 Remote Similarity NPD2066 Phase 3
0.6941 Remote Similarity NPD9259 Approved
0.6941 Remote Similarity NPD9257 Approved
0.6883 Remote Similarity NPD292 Approved
0.6883 Remote Similarity NPD294 Approved
0.686 Remote Similarity NPD1087 Approved
0.6809 Remote Similarity NPD2193 Phase 2
0.6809 Remote Similarity NPD2171 Approved
0.6809 Remote Similarity NPD2648 Phase 3
0.6809 Remote Similarity NPD2196 Discontinued
0.6778 Remote Similarity NPD1202 Approved
0.6737 Remote Similarity NPD1930 Approved
0.6737 Remote Similarity NPD6647 Phase 2
0.6737 Remote Similarity NPD1931 Clinical (unspecified phase)
0.6737 Remote Similarity NPD1929 Approved
0.6709 Remote Similarity NPD80 Approved
0.6709 Remote Similarity NPD9591 Approved
0.6709 Remote Similarity NPD9589 Approved
0.6709 Remote Similarity NPD9590 Approved
0.6709 Remote Similarity NPD9593 Approved
0.6709 Remote Similarity NPD9592 Approved
0.6709 Remote Similarity NPD9588 Approved
0.6709 Remote Similarity NPD9594 Approved
0.6705 Remote Similarity NPD689 Discontinued
0.6705 Remote Similarity NPD5346 Phase 2
0.6705 Remote Similarity NPD5347 Phase 2
0.6705 Remote Similarity NPD800 Approved
0.6703 Remote Similarity NPD1693 Approved
0.6703 Remote Similarity NPD4094 Approved
0.6667 Remote Similarity NPD4793 Discontinued
0.6667 Remote Similarity NPD9294 Approved
0.6632 Remote Similarity NPD1932 Approved
0.6629 Remote Similarity NPD1090 Approved
0.6629 Remote Similarity NPD9256 Approved
0.6629 Remote Similarity NPD1086 Approved
0.6629 Remote Similarity NPD9258 Approved
0.6629 Remote Similarity NPD3673 Approved
0.6629 Remote Similarity NPD3672 Approved
0.6629 Remote Similarity NPD1089 Approved
0.6623 Remote Similarity NPD1673 Approved
0.6598 Remote Similarity NPD1677 Discontinued
0.6598 Remote Similarity NPD2192 Approved
0.6598 Remote Similarity NPD2197 Approved
0.6582 Remote Similarity NPD9728 Phase 1
0.6562 Remote Similarity NPD3357 Discontinued
0.6559 Remote Similarity NPD4657 Approved
0.6559 Remote Similarity NPD4655 Approved
0.6522 Remote Similarity NPD6049 Phase 2
0.6522 Remote Similarity NPD6048 Clinical (unspecified phase)
0.65 Remote Similarity NPD505 Clinical (unspecified phase)
0.6495 Remote Similarity NPD2577 Clinical (unspecified phase)
0.6495 Remote Similarity NPD1237 Approved
0.6489 Remote Similarity NPD5926 Approved
0.6484 Remote Similarity NPD1088 Approved
0.6463 Remote Similarity NPD4144 Approved
0.6463 Remote Similarity NPD4147 Approved
0.6463 Remote Similarity NPD603 Approved
0.6458 Remote Similarity NPD813 Approved
0.6437 Remote Similarity NPD111 Approved
0.6421 Remote Similarity NPD1238 Approved
0.6413 Remote Similarity NPD1563 Approved
0.6413 Remote Similarity NPD1066 Discontinued
0.64 Remote Similarity NPD2329 Discontinued
0.6386 Remote Similarity NPD295 Approved
0.6386 Remote Similarity NPD296 Approved
0.6386 Remote Similarity NPD293 Approved
0.6374 Remote Similarity NPD1239 Approved
0.6344 Remote Similarity NPD9260 Approved
0.6337 Remote Similarity NPD1317 Discontinued
0.6327 Remote Similarity NPD164 Approved
0.6327 Remote Similarity NPD5909 Discontinued
0.631 Remote Similarity NPD507 Approved
0.631 Remote Similarity NPD1051 Approved
0.631 Remote Similarity NPD1053 Approved
0.631 Remote Similarity NPD508 Approved
0.631 Remote Similarity NPD589 Approved
0.631 Remote Similarity NPD1052 Approved
0.631 Remote Similarity NPD590 Approved
0.63 Remote Similarity NPD3420 Clinical (unspecified phase)
0.6289 Remote Similarity NPD6027 Approved
0.6289 Remote Similarity NPD6024 Approved
0.6277 Remote Similarity NPD1989 Approved
0.6275 Remote Similarity NPD4141 Clinical (unspecified phase)
0.6235 Remote Similarity NPD260 Discontinued
0.6235 Remote Similarity NPD3979 Approved
0.6235 Remote Similarity NPD3904 Approved
0.6235 Remote Similarity NPD3903 Approved
0.6235 Remote Similarity NPD5371 Approved
0.6235 Remote Similarity NPD5372 Approved
0.6235 Remote Similarity NPD3981 Approved
0.6222 Remote Similarity NPD1101 Approved
0.6214 Remote Similarity NPD1609 Clinical (unspecified phase)
0.6211 Remote Similarity NPD1564 Approved
0.6211 Remote Similarity NPD1565 Approved
0.6211 Remote Similarity NPD1566 Phase 3
0.62 Remote Similarity NPD3134 Approved
0.619 Remote Similarity NPD9397 Approved
0.619 Remote Similarity NPD9393 Approved
0.619 Remote Similarity NPD9564 Approved
0.619 Remote Similarity NPD9563 Approved
0.619 Remote Similarity NPD79 Approved
0.6176 Remote Similarity NPD664 Approved
0.617 Remote Similarity NPD688 Clinical (unspecified phase)
0.6163 Remote Similarity NPD9250 Approved
0.6163 Remote Similarity NPD4027 Approved
0.6163 Remote Similarity NPD4026 Approved
0.6163 Remote Similarity NPD472 Approved
0.6163 Remote Similarity NPD3035 Approved
0.6146 Remote Similarity NPD466 Approved
0.6146 Remote Similarity NPD9495 Approved
0.6139 Remote Similarity NPD1358 Approved
0.6118 Remote Similarity NPD1475 Approved
0.6117 Remote Similarity NPD2181 Clinical (unspecified phase)
0.6111 Remote Similarity NPD187 Approved
0.6111 Remote Similarity NPD9538 Approved
0.6105 Remote Similarity NPD5206 Clinical (unspecified phase)
0.61 Remote Similarity NPD1576 Approved
0.6095 Remote Similarity NPD1241 Discontinued
0.6095 Remote Similarity NPD7076 Approved
0.6095 Remote Similarity NPD7077 Approved
0.6092 Remote Similarity NPD4169 Approved
0.6092 Remote Similarity NPD4170 Approved
0.6092 Remote Similarity NPD4701 Clinical (unspecified phase)
0.6087 Remote Similarity NPD9072 Clinical (unspecified phase)
0.6082 Remote Similarity NPD742 Approved
0.6082 Remote Similarity NPD7798 Approved
0.6078 Remote Similarity NPD2182 Approved
0.6078 Remote Similarity NPD6831 Clinical (unspecified phase)
0.6064 Remote Similarity NPD845 Approved
0.6064 Remote Similarity NPD720 Approved
0.6064 Remote Similarity NPD719 Approved
0.6061 Remote Similarity NPD9261 Approved
0.6047 Remote Similarity NPD1617 Discontinued
0.6044 Remote Similarity NPD531 Approved
0.6042 Remote Similarity NPD9566 Approved
0.604 Remote Similarity NPD1065 Approved
0.604 Remote Similarity NPD1064 Approved
0.6038 Remote Similarity NPD1246 Approved
0.6038 Remote Similarity NPD1075 Approved
0.6038 Remote Similarity NPD1074 Approved
0.6038 Remote Similarity NPD1073 Approved
0.6038 Remote Similarity NPD690 Clinical (unspecified phase)
0.6023 Remote Similarity NPD1800 Clinical (unspecified phase)
0.6023 Remote Similarity NPD831 Approved
0.6023 Remote Similarity NPD263 Approved
0.6023 Remote Similarity NPD830 Approved
0.6023 Remote Similarity NPD2001 Discontinued
0.6023 Remote Similarity NPD4635 Approved
0.6023 Remote Similarity NPD262 Approved
0.6022 Remote Similarity NPD530 Approved
0.602 Remote Similarity NPD3135 Clinical (unspecified phase)
0.602 Remote Similarity NPD5630 Phase 1
0.6019 Remote Similarity NPD2067 Discontinued
0.6 Remote Similarity NPD2934 Approved
0.6 Remote Similarity NPD1432 Clinical (unspecified phase)
0.6 Remote Similarity NPD6858 Approved
0.6 Remote Similarity NPD1081 Clinical (unspecified phase)
0.6 Remote Similarity NPD2933 Approved
0.6 Remote Similarity NPD7094 Approved
0.5979 Remote Similarity NPD253 Approved
0.5978 Remote Similarity NPD1628 Approved
0.5978 Remote Similarity NPD1629 Approved
0.596 Remote Similarity NPD4803 Discontinued
0.5957 Remote Similarity NPD6690 Approved
0.5957 Remote Similarity NPD752 Approved
0.5957 Remote Similarity NPD1812 Approved
0.5957 Remote Similarity NPD1814 Approved
0.5955 Remote Similarity NPD5178 Approved
0.5955 Remote Similarity NPD785 Approved
0.5955 Remote Similarity NPD2538 Approved
0.5955 Remote Similarity NPD2539 Approved
0.5955 Remote Similarity NPD9395 Approved
0.5955 Remote Similarity NPD4544 Approved
0.5955 Remote Similarity NPD3429 Approved
0.5955 Remote Similarity NPD3427 Approved

Structure

External Identifiers

PubChem CID   5370646
ChEMBL   CHEMBL3105852
ZINC  

Physicochemical Properties

Molecular Weight:  160.09
ALogP:  0.6603
MLogP:  2.56
XLogP:  4.347
# Rotatable Bonds:  4
Polar Surface Area:  17.07
# H-Bond Aceptor:  1
# H-Bond Donor:  0
# Rings:  1
# Heavy Atoms:  12

Download Data

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