Natural Product: NPC89950

Natural Product ID:  NPC89950
Common Name:   Isopropyl Cinnamate
IUPAC Name:   propan-2-yl (E)-3-phenylprop-2-enoate
Synonyms:  
Molecular Formula:   C12H14O2
Standard InCHIKey:  RGACABDFLVLVCT-CMDGGOBGSA-N
Standard InCHI:  InChI=1S/C12H14O2/c1-10(2)14-12(13)9-8-11-6-4-3-5-7-11/h3-10H,1-2H3/b9-8+
Canonical SMILES:  CC(OC(=O)/C=C/c1ccccc1)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
NPO22848 Kaempferia galanga Species Zingiberaceae Eukaryota TM-MC*
NPO2392 Hansenia weberbaueriana Species Apiaceae Eukaryota TCMID*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT3934 Organism Brassica rapa subsp. chinensis Brassica rapa subsp. chinensis GI = 2 % 10.1584/jpestics.25.263
NPT722 Organism Athelia rolfsii Athelia rolfsii GI = 41 % 10.1584/jpestics.25.263
NPT722 Organism Athelia rolfsii Athelia rolfsii GI = 86 % 10.1584/jpestics.25.263
NPT722 Organism Athelia rolfsii Athelia rolfsii GI = 5 % 10.1584/jpestics.25.263
NPT723 Organism Pythium Pythium GI = 82 % 10.1584/jpestics.25.263

  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 NPC89950 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
0.9733 High Similarity NPC167577
0.9733 High Similarity NPC78517
0.96 High Similarity NPC176228
0.9487 High Similarity NPC127491
0.9487 High Similarity NPC324835
0.9487 High Similarity NPC308619
0.9481 High Similarity NPC303245
0.9467 High Similarity NPC287790
0.9467 High Similarity NPC3672
0.9333 High Similarity NPC175393
0.9114 High Similarity NPC99240
0.9024 High Similarity NPC286608
0.9024 High Similarity NPC169050
0.9 High Similarity NPC208183
0.9 High Similarity NPC243289
0.8987 High Similarity NPC71795
0.878 High Similarity NPC53299
0.8605 High Similarity NPC472319
0.8588 High Similarity NPC173443
0.8571 High Similarity NPC96625
0.8506 High Similarity NPC77273
0.8471 Intermediate Similarity NPC304760
0.8462 Intermediate Similarity NPC32203
0.8462 Intermediate Similarity NPC206800
0.8409 Intermediate Similarity NPC23453
0.8375 Intermediate Similarity NPC50192
0.8333 Intermediate Similarity NPC58616
0.8276 Intermediate Similarity NPC240108
0.8276 Intermediate Similarity NPC213156
0.8182 Intermediate Similarity NPC119631
0.8158 Intermediate Similarity NPC311343
0.814 Intermediate Similarity NPC89377
0.8077 Intermediate Similarity NPC326200
0.8068 Intermediate Similarity NPC185501
0.8052 Intermediate Similarity NPC169222
0.8052 Intermediate Similarity NPC98880
0.8052 Intermediate Similarity NPC235059
0.8052 Intermediate Similarity NPC16190
0.8049 Intermediate Similarity NPC170484
0.8022 Intermediate Similarity NPC30361
0.7957 Intermediate Similarity NPC472318
0.7957 Intermediate Similarity NPC98911
0.7955 Intermediate Similarity NPC220893
0.7952 Intermediate Similarity NPC121800
0.7949 Intermediate Similarity NPC95289
0.7935 Intermediate Similarity NPC276775
0.7935 Intermediate Similarity NPC92754
0.7935 Intermediate Similarity NPC249912
0.7907 Intermediate Similarity NPC475710
0.7895 Intermediate Similarity NPC234305
0.7849 Intermediate Similarity NPC35448
0.7849 Intermediate Similarity NPC78701
0.7849 Intermediate Similarity NPC225060
0.7812 Intermediate Similarity NPC85977
0.7766 Intermediate Similarity NPC146351
0.7765 Intermediate Similarity NPC103387
0.7765 Intermediate Similarity NPC323103
0.7742 Intermediate Similarity NPC325499
0.7717 Intermediate Similarity NPC130398
0.7708 Intermediate Similarity NPC474365
0.7708 Intermediate Similarity NPC82426
0.7708 Intermediate Similarity NPC179686
0.7708 Intermediate Similarity NPC304638
0.7708 Intermediate Similarity NPC91820
0.7708 Intermediate Similarity NPC301943
0.7684 Intermediate Similarity NPC70624
0.7674 Intermediate Similarity NPC270507
0.766 Intermediate Similarity NPC154517
0.766 Intermediate Similarity NPC135951
0.7653 Intermediate Similarity NPC136962
0.7653 Intermediate Similarity NPC472315
0.7653 Intermediate Similarity NPC475203
0.7653 Intermediate Similarity NPC472316
0.7653 Intermediate Similarity NPC474376
0.7629 Intermediate Similarity NPC171831
0.7629 Intermediate Similarity NPC242913
0.7629 Intermediate Similarity NPC280616
0.7625 Intermediate Similarity NPC155429
0.759 Intermediate Similarity NPC329318
0.7586 Intermediate Similarity NPC44546
0.7579 Intermediate Similarity NPC325497
0.7579 Intermediate Similarity NPC80115
0.7579 Intermediate Similarity NPC118343
0.7553 Intermediate Similarity NPC270654
0.7551 Intermediate Similarity NPC472919
0.7551 Intermediate Similarity NPC128730
0.75 Intermediate Similarity NPC83628
0.75 Intermediate Similarity NPC253746
0.75 Intermediate Similarity NPC137847
0.75 Intermediate Similarity NPC114741
0.75 Intermediate Similarity NPC76455
0.75 Intermediate Similarity NPC474364
0.75 Intermediate Similarity NPC294134
0.75 Intermediate Similarity NPC182549
0.75 Intermediate Similarity NPC42211
0.75 Intermediate Similarity NPC265407
0.75 Intermediate Similarity NPC469636
0.7475 Intermediate Similarity NPC176971
0.7475 Intermediate Similarity NPC326447
0.7475 Intermediate Similarity NPC51174
0.7475 Intermediate Similarity NPC37115
0.7475 Intermediate Similarity NPC477251
0.7468 Intermediate Similarity NPC82770
0.7468 Intermediate Similarity NPC78954
0.7468 Intermediate Similarity NPC239931
0.7423 Intermediate Similarity NPC94343
0.7423 Intermediate Similarity NPC188895
0.7412 Intermediate Similarity NPC469894
0.7412 Intermediate Similarity NPC300205
0.74 Intermediate Similarity NPC475465
0.74 Intermediate Similarity NPC157473
0.74 Intermediate Similarity NPC277788
0.74 Intermediate Similarity NPC151530
0.74 Intermediate Similarity NPC472314
0.74 Intermediate Similarity NPC47536
0.74 Intermediate Similarity NPC20485
0.7396 Intermediate Similarity NPC203925
0.7396 Intermediate Similarity NPC171843
0.7381 Intermediate Similarity NPC179726
0.7356 Intermediate Similarity NPC106313
0.7353 Intermediate Similarity NPC323007
0.7353 Intermediate Similarity NPC476003
0.7353 Intermediate Similarity NPC474157
0.734 Intermediate Similarity NPC5472
0.7327 Intermediate Similarity NPC184633
0.7327 Intermediate Similarity NPC40178
0.7326 Intermediate Similarity NPC164086
0.73 Intermediate Similarity NPC119271
0.7294 Intermediate Similarity NPC2785
0.7294 Intermediate Similarity NPC36342
0.7294 Intermediate Similarity NPC285470
0.7292 Intermediate Similarity NPC179411
0.7283 Intermediate Similarity NPC26224
0.7282 Intermediate Similarity NPC470825
0.7282 Intermediate Similarity NPC139946
0.7273 Intermediate Similarity NPC109637
0.7273 Intermediate Similarity NPC288903
0.7273 Intermediate Similarity NPC2518
0.7241 Intermediate Similarity NPC165212
0.7241 Intermediate Similarity NPC73978
0.7241 Intermediate Similarity NPC100039
0.7228 Intermediate Similarity NPC56493
0.7228 Intermediate Similarity NPC260952
0.7212 Intermediate Similarity NPC128368
0.7212 Intermediate Similarity NPC161611
0.7212 Intermediate Similarity NPC272524
0.7204 Intermediate Similarity NPC475023
0.7204 Intermediate Similarity NPC475059
0.72 Intermediate Similarity NPC269457
0.72 Intermediate Similarity NPC127676
0.72 Intermediate Similarity NPC209632
0.72 Intermediate Similarity NPC288760
0.72 Intermediate Similarity NPC227255
0.7195 Intermediate Similarity NPC74458
0.7184 Intermediate Similarity NPC210089
0.7184 Intermediate Similarity NPC43584
0.7176 Intermediate Similarity NPC245966
0.7172 Intermediate Similarity NPC89886
0.7157 Intermediate Similarity NPC206341
0.7157 Intermediate Similarity NPC17417
0.7157 Intermediate Similarity NPC10251
0.7143 Intermediate Similarity NPC13755
0.7143 Intermediate Similarity NPC308744
0.7143 Intermediate Similarity NPC307651
0.7143 Intermediate Similarity NPC474363
0.7129 Intermediate Similarity NPC37622
0.7129 Intermediate Similarity NPC30594
0.7128 Intermediate Similarity NPC475057
0.7126 Intermediate Similarity NPC190567
0.7115 Intermediate Similarity NPC185840
0.7115 Intermediate Similarity NPC474314
0.7115 Intermediate Similarity NPC158282
0.7115 Intermediate Similarity NPC234376
0.7113 Intermediate Similarity NPC175298
0.7108 Intermediate Similarity NPC271437
0.7108 Intermediate Similarity NPC285679
0.71 Intermediate Similarity NPC31786
0.71 Intermediate Similarity NPC283546
0.71 Intermediate Similarity NPC114594
0.7087 Intermediate Similarity NPC214067
0.7087 Intermediate Similarity NPC196246
0.7087 Intermediate Similarity NPC93084
0.7087 Intermediate Similarity NPC251854
0.7087 Intermediate Similarity NPC174099
0.7079 Intermediate Similarity NPC39600
0.7079 Intermediate Similarity NPC197581
0.7075 Intermediate Similarity NPC474685
0.7071 Intermediate Similarity NPC84325
0.7067 Intermediate Similarity NPC269586
0.7059 Intermediate Similarity NPC78500
0.7048 Intermediate Similarity NPC265002
0.7048 Intermediate Similarity NPC474176
0.7045 Intermediate Similarity NPC145053
0.7033 Intermediate Similarity NPC318107
0.703 Intermediate Similarity NPC238115
0.703 Intermediate Similarity NPC473855
0.7024 Intermediate Similarity NPC208075
0.7019 Intermediate Similarity NPC305912
0.7019 Intermediate Similarity NPC1082
0.7019 Intermediate Similarity NPC260818

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC89950 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
0.9024 High Similarity NPD1282 Approved
0.8462 Intermediate Similarity NPD9716 Approved
0.8161 Intermediate Similarity NPD689 Discontinued
0.7674 Intermediate Similarity NPD3971 Phase 1
0.766 Intermediate Similarity NPD5926 Approved
0.7579 Intermediate Similarity NPD1238 Approved
0.7526 Intermediate Similarity NPD6647 Phase 2
0.75 Intermediate Similarity NPD5734 Clinical (unspecified phase)
0.7475 Intermediate Similarity NPD3134 Approved
0.74 Intermediate Similarity NPD1358 Approved
0.7353 Intermediate Similarity NPD2181 Clinical (unspecified phase)
0.7255 Intermediate Similarity NPD2067 Discontinued
0.7157 Intermediate Similarity NPD2182 Approved
0.71 Intermediate Similarity NPD164 Approved
0.71 Intermediate Similarity NPD5909 Discontinued
0.7097 Intermediate Similarity NPD3672 Approved
0.7097 Intermediate Similarity NPD3673 Approved
0.7093 Intermediate Similarity NPD225 Approved
0.7093 Intermediate Similarity NPD227 Approved
0.7033 Intermediate Similarity NPD9257 Approved
0.7033 Intermediate Similarity NPD9259 Approved
0.6952 Remote Similarity NPD969 Suspended
0.6875 Remote Similarity NPD1202 Approved
0.6863 Remote Similarity NPD9697 Approved
0.6854 Remote Similarity NPD942 Approved
0.6854 Remote Similarity NPD226 Approved
0.6818 Remote Similarity NPD9490 Approved
0.6804 Remote Similarity NPD6048 Clinical (unspecified phase)
0.6804 Remote Similarity NPD6049 Phase 2
0.6789 Remote Similarity NPD694 Clinical (unspecified phase)
0.6774 Remote Similarity NPD650 Approved
0.6768 Remote Similarity NPD9495 Approved
0.6742 Remote Similarity NPD1507 Clinical (unspecified phase)
0.6737 Remote Similarity NPD9256 Approved
0.6737 Remote Similarity NPD9258 Approved
0.6735 Remote Similarity NPD1989 Approved
0.6703 Remote Similarity NPD9491 Approved
0.6701 Remote Similarity NPD5122 Clinical (unspecified phase)
0.67 Remote Similarity NPD7798 Approved
0.6699 Remote Similarity NPD5048 Discontinued
0.6667 Remote Similarity NPD6010 Discontinued
0.6667 Remote Similarity NPD9545 Approved
0.6606 Remote Similarity NPD690 Clinical (unspecified phase)
0.6596 Remote Similarity NPD1087 Approved
0.6596 Remote Similarity NPD506 Clinical (unspecified phase)
0.6591 Remote Similarity NPD9294 Approved
0.6535 Remote Similarity NPD2066 Phase 3
0.6531 Remote Similarity NPD1066 Discontinued
0.6514 Remote Similarity NPD1241 Discontinued
0.6505 Remote Similarity NPD5738 Clinical (unspecified phase)
0.6495 Remote Similarity NPD1007 Discontinued
0.6495 Remote Similarity NPD7609 Phase 3
0.6486 Remote Similarity NPD9493 Approved
0.6476 Remote Similarity NPD5704 Approved
0.6476 Remote Similarity NPD6685 Approved
0.6476 Remote Similarity NPD5705 Approved
0.6476 Remote Similarity NPD5706 Approved
0.6471 Remote Similarity NPD2550 Approved
0.6471 Remote Similarity NPD2555 Approved
0.6471 Remote Similarity NPD2558 Approved
0.6471 Remote Similarity NPD2549 Approved
0.6471 Remote Similarity NPD2553 Approved
0.6471 Remote Similarity NPD2552 Approved
0.6465 Remote Similarity NPD9260 Approved
0.646 Remote Similarity NPD5691 Approved
0.6458 Remote Similarity NPD5346 Phase 2
0.6458 Remote Similarity NPD5347 Phase 2
0.6458 Remote Similarity NPD800 Approved
0.6449 Remote Similarity NPD5240 Approved
0.6449 Remote Similarity NPD5236 Approved
0.6449 Remote Similarity NPD5237 Approved
0.6449 Remote Similarity NPD5239 Approved
0.6449 Remote Similarity NPD5235 Approved
0.6442 Remote Similarity NPD1237 Approved
0.6429 Remote Similarity NPD7631 Approved
0.6429 Remote Similarity NPD2347 Approved
0.6422 Remote Similarity NPD6858 Approved
0.6422 Remote Similarity NPD7094 Approved
0.6421 Remote Similarity NPD4793 Discontinued
0.641 Remote Similarity NPD2198 Approved
0.641 Remote Similarity NPD2199 Approved
0.6408 Remote Similarity NPD4188 Approved
0.6408 Remote Similarity NPD4189 Approved
0.6396 Remote Similarity NPD4198 Discontinued
0.6392 Remote Similarity NPD1086 Approved
0.6392 Remote Similarity NPD1090 Approved
0.6392 Remote Similarity NPD1089 Approved
0.6389 Remote Similarity NPD2201 Approved
0.6379 Remote Similarity NPD6637 Approved
0.6353 Remote Similarity NPD9497 Clinical (unspecified phase)
0.6348 Remote Similarity NPD3496 Discontinued
0.6346 Remote Similarity NPD1929 Approved
0.6346 Remote Similarity NPD1931 Clinical (unspecified phase)
0.6346 Remote Similarity NPD1930 Approved
0.6341 Remote Similarity NPD675 Discontinued
0.633 Remote Similarity NPD1609 Clinical (unspecified phase)
0.6306 Remote Similarity NPD2629 Approved
0.6304 Remote Similarity NPD9250 Approved
0.63 Remote Similarity NPD1693 Approved
0.6293 Remote Similarity NPD6287 Discontinued
0.6286 Remote Similarity NPD3046 Approved
0.6286 Remote Similarity NPD3047 Approved
0.6286 Remote Similarity NPD3048 Approved
0.6273 Remote Similarity NPD5535 Approved
0.6265 Remote Similarity NPD173 Clinical (unspecified phase)
0.6263 Remote Similarity NPD1508 Approved
0.6263 Remote Similarity NPD1088 Approved
0.6262 Remote Similarity NPD290 Approved
0.625 Remote Similarity NPD1932 Approved
0.6204 Remote Similarity NPD6831 Clinical (unspecified phase)
0.62 Remote Similarity NPD1563 Approved
0.619 Remote Similarity NPD5765 Approved
0.619 Remote Similarity NPD9261 Approved
0.6186 Remote Similarity NPD531 Approved
0.6176 Remote Similarity NPD3495 Discontinued
0.6174 Remote Similarity NPD5585 Approved
0.6168 Remote Similarity NPD810 Approved
0.6168 Remote Similarity NPD812 Approved
0.6168 Remote Similarity NPD2551 Approved
0.6168 Remote Similarity NPD2559 Approved
0.6168 Remote Similarity NPD3526 Approved
0.6168 Remote Similarity NPD3524 Approved
0.6168 Remote Similarity NPD811 Approved
0.6167 Remote Similarity NPD1019 Discontinued
0.6162 Remote Similarity NPD1239 Approved
0.6121 Remote Similarity NPD4626 Approved
0.6121 Remote Similarity NPD1778 Approved
0.6102 Remote Similarity NPD9717 Approved
0.6087 Remote Similarity NPD1894 Discontinued
0.6083 Remote Similarity NPD553 Approved
0.6083 Remote Similarity NPD552 Approved
0.6083 Remote Similarity NPD9567 Approved
0.6078 Remote Similarity NPD1843 Approved
0.6075 Remote Similarity NPD1576 Approved
0.6066 Remote Similarity NPD6832 Phase 2
0.6058 Remote Similarity NPD9712 Approved
0.6055 Remote Similarity NPD2684 Approved
0.6055 Remote Similarity NPD2329 Discontinued
0.6053 Remote Similarity NPD5291 Approved
0.6053 Remote Similarity NPD5292 Approved
0.6042 Remote Similarity NPD111 Approved
0.6036 Remote Similarity NPD6912 Phase 3
0.6023 Remote Similarity NPD294 Approved
0.6023 Remote Similarity NPD292 Approved
0.6019 Remote Similarity NPD1099 Approved
0.6019 Remote Similarity NPD968 Approved
0.6019 Remote Similarity NPD1564 Approved
0.6019 Remote Similarity NPD467 Phase 1
0.6019 Remote Similarity NPD1100 Approved
0.6019 Remote Similarity NPD1565 Approved
0.6019 Remote Similarity NPD1566 Phase 3
0.6017 Remote Similarity NPD422 Phase 1
0.6017 Remote Similarity NPD518 Clinical (unspecified phase)
0.6017 Remote Similarity NPD1547 Clinical (unspecified phase)
0.6016 Remote Similarity NPD5952 Clinical (unspecified phase)
0.6016 Remote Similarity NPD5454 Clinical (unspecified phase)
0.6016 Remote Similarity NPD7008 Discontinued
0.6 Remote Similarity NPD1752 Approved
0.6 Remote Similarity NPD1317 Discontinued
0.6 Remote Similarity NPD4233 Approved
0.6 Remote Similarity NPD551 Approved
0.6 Remote Similarity NPD4234 Approved
0.6 Remote Similarity NPD7966 Clinical (unspecified phase)
0.6 Remote Similarity NPD550 Approved
0.6 Remote Similarity NPD1756 Approved
0.6 Remote Similarity NPD5536 Phase 2
0.6 Remote Similarity NPD5667 Approved
0.5982 Remote Similarity NPD5277 Phase 2
0.598 Remote Similarity NPD688 Clinical (unspecified phase)
0.5966 Remote Similarity NPD1877 Discontinued
0.5963 Remote Similarity NPD9267 Approved
0.5963 Remote Similarity NPD9264 Approved
0.5963 Remote Similarity NPD3420 Clinical (unspecified phase)
0.5963 Remote Similarity NPD9265 Clinical (unspecified phase)
0.5963 Remote Similarity NPD5979 Clinical (unspecified phase)
0.5963 Remote Similarity NPD9263 Approved
0.5962 Remote Similarity NPD4263 Approved
0.5962 Remote Similarity NPD9710 Approved
0.5962 Remote Similarity NPD9609 Approved
0.5962 Remote Similarity NPD4813 Approved
0.5962 Remote Similarity NPD9711 Approved
0.5962 Remote Similarity NPD9612 Approved
0.5962 Remote Similarity NPD9611 Approved
0.5952 Remote Similarity NPD5325 Clinical (unspecified phase)
0.5946 Remote Similarity NPD4141 Clinical (unspecified phase)
0.5932 Remote Similarity NPD7457 Clinical (unspecified phase)
0.5929 Remote Similarity NPD2650 Approved
0.5929 Remote Similarity NPD2652 Approved
0.5926 Remote Similarity NPD794 Clinical (unspecified phase)
0.5922 Remote Similarity NPD5206 Clinical (unspecified phase)
0.5917 Remote Similarity NPD4359 Approved
0.5913 Remote Similarity NPD4431 Clinical (unspecified phase)
0.5913 Remote Similarity NPD4576 Approved
0.5913 Remote Similarity NPD4574 Approved
0.5909 Remote Similarity NPD9266 Approved
0.5909 Remote Similarity NPD74 Approved
0.5902 Remote Similarity NPD6007 Clinical (unspecified phase)
0.5897 Remote Similarity NPD3535 Clinical (unspecified phase)
0.5893 Remote Similarity NPD4571 Approved
0.5893 Remote Similarity NPD4572 Approved

Structure

External Identifiers

PubChem CID   5273464
ChEMBL   CHEMBL2252107
ZINC  

Physicochemical Properties

Molecular Weight:  190.10
ALogP:  0.3222
MLogP:  2.56
XLogP:  5.108
# Rotatable Bonds:  6
Polar Surface Area:  26.3
# H-Bond Aceptor:  2
# 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