Natural Product: NPC323103

Natural Product ID:  NPC323103
Common Name:   2-Phenylethyl Butanoate
IUPAC Name:   2-phenylethyl butanoate
Synonyms:  
Molecular Formula:   C12H16O2
Standard InCHIKey:  WFNDDSQUKATKNX-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C12H16O2/c1-2-6-12(13)14-10-9-11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3
Canonical SMILES:  CCCC(=O)OCCc1ccccc1
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
NPO17024 Vitis vinifera Species Vitaceae Eukaryota PMID[25518943]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified Potency 4364.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 21875.1 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 1737.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 68589.6 nM PubChem BioAssay data set
NPT163 Individual Protein Nuclear factor NF-kappa-B p105 subunit Homo sapiens Potency 2.8 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 NPC323103 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
0.987 High Similarity NPC270507
0.974 High Similarity NPC103387
0.9737 High Similarity NPC121800
0.9605 High Similarity NPC170484
0.9375 High Similarity NPC294134
0.9125 High Similarity NPC288903
0.8929 High Similarity NPC220893
0.8929 High Similarity NPC9822
0.8916 High Similarity NPC89377
0.8675 High Similarity NPC475710
0.8675 High Similarity NPC58616
0.8588 High Similarity NPC304760
0.8488 Intermediate Similarity NPC173443
0.8434 Intermediate Similarity NPC285773
0.8391 Intermediate Similarity NPC213156
0.8391 Intermediate Similarity NPC185501
0.8391 Intermediate Similarity NPC240108
0.8293 Intermediate Similarity NPC127343
0.8256 Intermediate Similarity NPC322387
0.825 Intermediate Similarity NPC175393
0.8214 Intermediate Similarity NPC44830
0.8182 Intermediate Similarity NPC84288
0.8182 Intermediate Similarity NPC274455
0.8182 Intermediate Similarity NPC86670
0.8182 Intermediate Similarity NPC70940
0.8161 Intermediate Similarity NPC329064
0.8152 Intermediate Similarity NPC78701
0.8152 Intermediate Similarity NPC35448
0.8111 Intermediate Similarity NPC23453
0.809 Intermediate Similarity NPC317645
0.8065 Intermediate Similarity NPC146351
0.8046 Intermediate Similarity NPC96625
0.8043 Intermediate Similarity NPC249912
0.8043 Intermediate Similarity NPC92754
0.8043 Intermediate Similarity NPC276775
0.8043 Intermediate Similarity NPC270654
0.8 Intermediate Similarity NPC108218
0.7976 Intermediate Similarity NPC303245
0.7975 Intermediate Similarity NPC155429
0.7957 Intermediate Similarity NPC225060
0.7952 Intermediate Similarity NPC167577
0.7952 Intermediate Similarity NPC78517
0.7889 Intermediate Similarity NPC119631
0.7865 Intermediate Similarity NPC231591
0.7849 Intermediate Similarity NPC325499
0.7831 Intermediate Similarity NPC224544
0.7831 Intermediate Similarity NPC176228
0.7826 Intermediate Similarity NPC130398
0.7816 Intermediate Similarity NPC95965
0.7812 Intermediate Similarity NPC474365
0.7812 Intermediate Similarity NPC160382
0.7812 Intermediate Similarity NPC301943
0.7789 Intermediate Similarity NPC70624
0.7789 Intermediate Similarity NPC473325
0.7789 Intermediate Similarity NPC42211
0.7765 Intermediate Similarity NPC89950
0.775 Intermediate Similarity NPC208302
0.7711 Intermediate Similarity NPC3672
0.7711 Intermediate Similarity NPC287790
0.7684 Intermediate Similarity NPC325497
0.7684 Intermediate Similarity NPC7435
0.7684 Intermediate Similarity NPC118343
0.7683 Intermediate Similarity NPC189371
0.7677 Intermediate Similarity NPC56493
0.7674 Intermediate Similarity NPC106313
0.766 Intermediate Similarity NPC226041
0.7654 Intermediate Similarity NPC271437
0.7647 Intermediate Similarity NPC309279
0.764 Intermediate Similarity NPC286608
0.764 Intermediate Similarity NPC169050
0.7619 Intermediate Similarity NPC76455
0.7619 Intermediate Similarity NPC137847
0.7614 Intermediate Similarity NPC53299
0.7609 Intermediate Similarity NPC77273
0.7604 Intermediate Similarity NPC469481
0.76 Intermediate Similarity NPC17417
0.76 Intermediate Similarity NPC31274
0.76 Intermediate Similarity NPC10251
0.76 Intermediate Similarity NPC469636
0.7586 Intermediate Similarity NPC308619
0.7586 Intermediate Similarity NPC208183
0.7586 Intermediate Similarity NPC127491
0.7586 Intermediate Similarity NPC243289
0.7586 Intermediate Similarity NPC324835
0.7579 Intermediate Similarity NPC160548
0.7579 Intermediate Similarity NPC210529
0.7579 Intermediate Similarity NPC271475
0.7579 Intermediate Similarity NPC175852
0.7576 Intermediate Similarity NPC119271
0.7561 Intermediate Similarity NPC208075
0.7558 Intermediate Similarity NPC165212
0.7551 Intermediate Similarity NPC19136
0.7531 Intermediate Similarity NPC326200
0.7531 Intermediate Similarity NPC74458
0.7528 Intermediate Similarity NPC318107
0.7526 Intermediate Similarity NPC188895
0.7525 Intermediate Similarity NPC214067
0.7525 Intermediate Similarity NPC174099
0.7525 Intermediate Similarity NPC196246
0.7525 Intermediate Similarity NPC93084
0.7525 Intermediate Similarity NPC158854
0.7525 Intermediate Similarity NPC251854
0.75 Intermediate Similarity NPC86987
0.75 Intermediate Similarity NPC267704
0.75 Intermediate Similarity NPC110704
0.75 Intermediate Similarity NPC304538
0.75 Intermediate Similarity NPC203925
0.75 Intermediate Similarity NPC476484
0.75 Intermediate Similarity NPC298023
0.75 Intermediate Similarity NPC329318
0.75 Intermediate Similarity NPC472318
0.75 Intermediate Similarity NPC98911
0.75 Intermediate Similarity NPC221825
0.7475 Intermediate Similarity NPC473855
0.7475 Intermediate Similarity NPC269457
0.7471 Intermediate Similarity NPC99240
0.7471 Intermediate Similarity NPC99394
0.7471 Intermediate Similarity NPC87299
0.7471 Intermediate Similarity NPC329319
0.7471 Intermediate Similarity NPC103326
0.7451 Intermediate Similarity NPC305912
0.7451 Intermediate Similarity NPC474157
0.7451 Intermediate Similarity NPC1082
0.7449 Intermediate Similarity NPC234305
0.7449 Intermediate Similarity NPC89886
0.7447 Intermediate Similarity NPC172925
0.7442 Intermediate Similarity NPC157055
0.7442 Intermediate Similarity NPC328178
0.7439 Intermediate Similarity NPC285679
0.7426 Intermediate Similarity NPC469511
0.7426 Intermediate Similarity NPC265407
0.7426 Intermediate Similarity NPC83628
0.74 Intermediate Similarity NPC142326
0.74 Intermediate Similarity NPC472316
0.74 Intermediate Similarity NPC474376
0.74 Intermediate Similarity NPC94751
0.74 Intermediate Similarity NPC477251
0.74 Intermediate Similarity NPC329705
0.74 Intermediate Similarity NPC136962
0.74 Intermediate Similarity NPC474111
0.74 Intermediate Similarity NPC475203
0.74 Intermediate Similarity NPC472315
0.7396 Intermediate Similarity NPC229242
0.7391 Intermediate Similarity NPC258627
0.7386 Intermediate Similarity NPC172984
0.7379 Intermediate Similarity NPC270699
0.7379 Intermediate Similarity NPC321852
0.7379 Intermediate Similarity NPC82899
0.7374 Intermediate Similarity NPC31786
0.7374 Intermediate Similarity NPC85977
0.7368 Intermediate Similarity NPC261947
0.7356 Intermediate Similarity NPC117180
0.7347 Intermediate Similarity NPC474112
0.734 Intermediate Similarity NPC261181
0.7327 Intermediate Similarity NPC21929
0.732 Intermediate Similarity NPC476042
0.732 Intermediate Similarity NPC171843
0.732 Intermediate Similarity NPC217621
0.7312 Intermediate Similarity NPC141607
0.7312 Intermediate Similarity NPC187725
0.7308 Intermediate Similarity NPC128368
0.7303 Intermediate Similarity NPC44546
0.7303 Intermediate Similarity NPC95429
0.73 Intermediate Similarity NPC238115
0.73 Intermediate Similarity NPC209632
0.73 Intermediate Similarity NPC472919
0.7294 Intermediate Similarity NPC66655
0.7292 Intermediate Similarity NPC477767
0.7292 Intermediate Similarity NPC289201
0.7292 Intermediate Similarity NPC253423
0.7292 Intermediate Similarity NPC103048
0.7284 Intermediate Similarity NPC235059
0.7284 Intermediate Similarity NPC16190
0.7284 Intermediate Similarity NPC169222
0.7284 Intermediate Similarity NPC98880
0.7283 Intermediate Similarity NPC1793
0.7282 Intermediate Similarity NPC210089
0.7282 Intermediate Similarity NPC476003
0.7282 Intermediate Similarity NPC260818
0.7273 Intermediate Similarity NPC230068
0.7273 Intermediate Similarity NPC73637
0.7273 Intermediate Similarity NPC91820
0.7273 Intermediate Similarity NPC121478
0.7273 Intermediate Similarity NPC60679
0.7273 Intermediate Similarity NPC82426
0.7263 Intermediate Similarity NPC5472
0.7262 Intermediate Similarity NPC206800
0.7262 Intermediate Similarity NPC32203
0.7255 Intermediate Similarity NPC281604
0.7255 Intermediate Similarity NPC40178
0.7255 Intermediate Similarity NPC474364
0.7245 Intermediate Similarity NPC158623
0.7241 Intermediate Similarity NPC184030
0.7241 Intermediate Similarity NPC164449
0.7238 Intermediate Similarity NPC153053
0.7238 Intermediate Similarity NPC190212
0.7238 Intermediate Similarity NPC307651
0.7234 Intermediate Similarity NPC323164
0.7228 Intermediate Similarity NPC37622
0.7228 Intermediate Similarity NPC1065

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC323103 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
0.8625 High Similarity NPD9490 Approved
0.8605 High Similarity NPD3673 Approved
0.8605 High Similarity NPD3672 Approved
0.8539 High Similarity NPD1989 Approved
0.85 High Similarity NPD227 Approved
0.85 High Similarity NPD225 Approved
0.8471 Intermediate Similarity NPD1087 Approved
0.8434 Intermediate Similarity NPD9491 Approved
0.8276 Intermediate Similarity NPD800 Approved
0.8193 Intermediate Similarity NPD226 Approved
0.8182 Intermediate Similarity NPD1090 Approved
0.8182 Intermediate Similarity NPD1089 Approved
0.8182 Intermediate Similarity NPD1086 Approved
0.8 Intermediate Similarity NPD1088 Approved
0.7912 Intermediate Similarity NPD1066 Discontinued
0.7865 Intermediate Similarity NPD5347 Phase 2
0.7865 Intermediate Similarity NPD5346 Phase 2
0.7841 Intermediate Similarity NPD4793 Discontinued
0.7826 Intermediate Similarity NPD1693 Approved
0.7717 Intermediate Similarity NPD1563 Approved
0.7692 Intermediate Similarity NPD1239 Approved
0.7684 Intermediate Similarity NPD1238 Approved
0.7684 Intermediate Similarity NPD7798 Approved
0.764 Intermediate Similarity NPD1282 Approved
0.7629 Intermediate Similarity NPD6647 Phase 2
0.76 Intermediate Similarity NPD2182 Approved
0.7579 Intermediate Similarity NPD5926 Approved
0.7579 Intermediate Similarity NPD9495 Approved
0.7528 Intermediate Similarity NPD9257 Approved
0.7528 Intermediate Similarity NPD9259 Approved
0.7527 Intermediate Similarity NPD5122 Clinical (unspecified phase)
0.7525 Intermediate Similarity NPD2067 Discontinued
0.7525 Intermediate Similarity NPD4234 Approved
0.7525 Intermediate Similarity NPD1752 Approved
0.7525 Intermediate Similarity NPD1756 Approved
0.7525 Intermediate Similarity NPD4233 Approved
0.75 Intermediate Similarity NPD2066 Phase 3
0.7474 Intermediate Similarity NPD1565 Approved
0.7474 Intermediate Similarity NPD1564 Approved
0.7474 Intermediate Similarity NPD1566 Phase 3
0.7451 Intermediate Similarity NPD2181 Clinical (unspecified phase)
0.7447 Intermediate Similarity NPD688 Clinical (unspecified phase)
0.74 Intermediate Similarity NPD5706 Approved
0.74 Intermediate Similarity NPD5704 Approved
0.74 Intermediate Similarity NPD6685 Approved
0.74 Intermediate Similarity NPD5705 Approved
0.7374 Intermediate Similarity NPD164 Approved
0.7363 Intermediate Similarity NPD531 Approved
0.7353 Intermediate Similarity NPD3646 Clinical (unspecified phase)
0.734 Intermediate Similarity NPD1202 Approved
0.7308 Intermediate Similarity NPD2607 Approved
0.7294 Intermediate Similarity NPD9294 Approved
0.7273 Intermediate Similarity NPD5738 Clinical (unspecified phase)
0.7262 Intermediate Similarity NPD9716 Approved
0.7238 Intermediate Similarity NPD2650 Approved
0.7238 Intermediate Similarity NPD2652 Approved
0.7204 Intermediate Similarity NPD9258 Approved
0.7204 Intermediate Similarity NPD9256 Approved
0.72 Intermediate Similarity NPD5909 Discontinued
0.7191 Intermediate Similarity NPD3971 Phase 1
0.7188 Intermediate Similarity NPD5206 Clinical (unspecified phase)
0.717 Intermediate Similarity NPD2629 Approved
0.717 Intermediate Similarity NPD4766 Approved
0.7129 Intermediate Similarity NPD5048 Discontinued
0.71 Intermediate Similarity NPD1929 Approved
0.71 Intermediate Similarity NPD5765 Approved
0.71 Intermediate Similarity NPD1930 Approved
0.71 Intermediate Similarity NPD1931 Clinical (unspecified phase)
0.7097 Intermediate Similarity NPD689 Discontinued
0.7059 Intermediate Similarity NPD3134 Approved
0.7037 Intermediate Similarity NPD4574 Approved
0.7037 Intermediate Similarity NPD4576 Approved
0.7033 Intermediate Similarity NPD5734 Clinical (unspecified phase)
0.7019 Intermediate Similarity NPD5237 Approved
0.7019 Intermediate Similarity NPD5236 Approved
0.7019 Intermediate Similarity NPD5235 Approved
0.7019 Intermediate Similarity NPD5239 Approved
0.7019 Intermediate Similarity NPD5240 Approved
0.699 Remote Similarity NPD1358 Approved
0.6989 Remote Similarity NPD1101 Approved
0.6981 Remote Similarity NPD6858 Approved
0.6981 Remote Similarity NPD7094 Approved
0.697 Remote Similarity NPD3097 Clinical (unspecified phase)
0.6966 Remote Similarity NPD9250 Approved
0.6952 Remote Similarity NPD2201 Approved
0.6944 Remote Similarity NPD4198 Discontinued
0.6939 Remote Similarity NPD9566 Approved
0.6923 Remote Similarity NPD6831 Clinical (unspecified phase)
0.6916 Remote Similarity NPD1373 Approved
0.6916 Remote Similarity NPD1374 Approved
0.6916 Remote Similarity NPD1371 Approved
0.6916 Remote Similarity NPD1370 Approved
0.6907 Remote Similarity NPD9260 Approved
0.6887 Remote Similarity NPD6912 Phase 3
0.6869 Remote Similarity NPD253 Approved
0.6822 Remote Similarity NPD1279 Clinical (unspecified phase)
0.6818 Remote Similarity NPD2347 Approved
0.68 Remote Similarity NPD1067 Discontinued
0.6796 Remote Similarity NPD1040 Phase 2
0.6786 Remote Similarity NPD5306 Approved
0.6786 Remote Similarity NPD5305 Approved
0.6759 Remote Similarity NPD6010 Discontinued
0.6757 Remote Similarity NPD4479 Discontinued
0.6733 Remote Similarity NPD2558 Approved
0.6733 Remote Similarity NPD2553 Approved
0.6733 Remote Similarity NPD2549 Approved
0.6733 Remote Similarity NPD2550 Approved
0.6733 Remote Similarity NPD2555 Approved
0.6733 Remote Similarity NPD2552 Approved
0.6731 Remote Similarity NPD467 Phase 1
0.6726 Remote Similarity NPD4106 Approved
0.6726 Remote Similarity NPD4135 Approved
0.6726 Remote Similarity NPD4136 Approved
0.6702 Remote Similarity NPD9538 Approved
0.6699 Remote Similarity NPD1237 Approved
0.6697 Remote Similarity NPD690 Clinical (unspecified phase)
0.6696 Remote Similarity NPD5585 Approved
0.6667 Remote Similarity NPD6065 Approved
0.6667 Remote Similarity NPD2612 Approved
0.6667 Remote Similarity NPD4807 Approved
0.6667 Remote Similarity NPD2608 Approved
0.6667 Remote Similarity NPD4806 Approved
0.6667 Remote Similarity NPD1507 Clinical (unspecified phase)
0.6667 Remote Similarity NPD4215 Approved
0.6667 Remote Similarity NPD3132 Approved
0.6667 Remote Similarity NPD4189 Approved
0.6667 Remote Similarity NPD2610 Approved
0.6667 Remote Similarity NPD7436 Approved
0.6667 Remote Similarity NPD4216 Approved
0.6667 Remote Similarity NPD4188 Approved
0.6667 Remote Similarity NPD7437 Approved
0.6667 Remote Similarity NPD2609 Approved
0.6667 Remote Similarity NPD1932 Approved
0.6667 Remote Similarity NPD3131 Approved
0.6667 Remote Similarity NPD5535 Approved
0.6667 Remote Similarity NPD4218 Approved
0.6667 Remote Similarity NPD2611 Approved
0.6667 Remote Similarity NPD4217 Approved
0.6637 Remote Similarity NPD1778 Approved
0.6634 Remote Similarity NPD9712 Approved
0.6633 Remote Similarity NPD720 Approved
0.6633 Remote Similarity NPD3719 Approved
0.6633 Remote Similarity NPD1409 Phase 3
0.6633 Remote Similarity NPD3718 Approved
0.6633 Remote Similarity NPD719 Approved
0.6607 Remote Similarity NPD1894 Discontinued
0.6607 Remote Similarity NPD9545 Approved
0.6607 Remote Similarity NPD2617 Discontinued
0.6606 Remote Similarity NPD1241 Discontinued
0.6598 Remote Similarity NPD530 Approved
0.6593 Remote Similarity NPD942 Approved
0.6577 Remote Similarity NPD694 Clinical (unspecified phase)
0.6577 Remote Similarity NPD5291 Approved
0.6577 Remote Similarity NPD5292 Approved
0.6574 Remote Similarity NPD969 Suspended
0.6569 Remote Similarity NPD3135 Clinical (unspecified phase)
0.6566 Remote Similarity NPD4814 Discontinued
0.6566 Remote Similarity NPD7343 Discovery
0.6566 Remote Similarity NPD2933 Approved
0.6566 Remote Similarity NPD2934 Approved
0.6566 Remote Similarity NPD7344 Phase 1
0.6549 Remote Similarity NPD4105 Approved
0.6549 Remote Similarity NPD4102 Approved
0.6549 Remote Similarity NPD5981 Approved
0.6549 Remote Similarity NPD5691 Approved
0.6549 Remote Similarity NPD4209 Clinical (unspecified phase)
0.6545 Remote Similarity NPD5951 Approved
0.6542 Remote Similarity NPD1317 Discontinued
0.6542 Remote Similarity NPD5278 Discontinued
0.6538 Remote Similarity NPD3048 Approved
0.6538 Remote Similarity NPD3047 Approved
0.6538 Remote Similarity NPD3046 Approved
0.6535 Remote Similarity NPD9710 Approved
0.6535 Remote Similarity NPD9711 Approved
0.6531 Remote Similarity NPD752 Approved
0.6526 Remote Similarity NPD650 Approved
0.6522 Remote Similarity NPD6287 Discontinued
0.6522 Remote Similarity NPD5618 Discontinued
0.6514 Remote Similarity NPD5277 Phase 2
0.6514 Remote Similarity NPD181 Approved
0.65 Remote Similarity NPD2859 Approved
0.65 Remote Similarity NPD2860 Approved
0.6496 Remote Similarity NPD5667 Approved
0.6486 Remote Similarity NPD1348 Approved
0.6481 Remote Similarity NPD3643 Approved
0.6481 Remote Similarity NPD3642 Approved
0.6481 Remote Similarity NPD3644 Approved
0.6476 Remote Similarity NPD9697 Approved
0.6471 Remote Similarity NPD9497 Clinical (unspecified phase)
0.6465 Remote Similarity NPD845 Approved
0.6463 Remote Similarity NPD675 Discontinued
0.6455 Remote Similarity NPD1280 Clinical (unspecified phase)
0.6449 Remote Similarity NPD2329 Discontinued
0.6449 Remote Similarity NPD2684 Approved
0.6442 Remote Similarity NPD9261 Approved
0.6441 Remote Similarity NPD2625 Approved
0.6441 Remote Similarity NPD2160 Approved
0.6441 Remote Similarity NPD2628 Approved
0.6441 Remote Similarity NPD2627 Approved
0.6441 Remote Similarity NPD2159 Approved

Structure

External Identifiers

PubChem CID   7658
ChEMBL   CHEMBL3187974
ZINC  

Physicochemical Properties

Molecular Weight:  192.12
ALogP:  -0.0258
MLogP:  2.56
XLogP:  4.751
# Rotatable Bonds:  7
Polar Surface Area:  26.3
# H-Bond Aceptor:  2
# H-Bond Donor:  0
# Rings:  1
# Heavy Atoms:  14

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
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Biological Activities  
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