Natural Product: NPC108875

Natural Product ID:  NPC108875
Common Name:   3-(4-Isopentenyloxyphenyl)-1-Propanol
IUPAC Name:   3-[4-(3-methylbut-2-enoxy)phenyl]propan-1-ol
Synonyms:  
Molecular Formula:   C14H20O2
Standard InCHIKey:  JYSMWPSRMOZRPR-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C14H20O2/c1-12(2)9-11-16-14-7-5-13(6-8-14)4-3-10-15/h5-9,15H,3-4,10-11H2,1-2H3
Canonical SMILES:  OCCCc1ccc(cc1)OCC=C(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
NPO5258 Fagara zanthoxyloides NA NA NA PMID[22472691]
NPO26601 Zanthoxylum wutaiense Species Rutaceae Eukaryota PMID[22472691]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT540 Individual Protein Bile acid receptor FXR Homo sapiens FC = 1.398 10.6019/CHEMBL1201861
NPT540 Individual Protein Bile acid receptor FXR Homo sapiens FC = 0.939 24547794
NPT540 Individual Protein Bile acid receptor FXR Homo sapiens FC = 0.69 17043131
NPT540 Individual Protein Bile acid receptor FXR Homo sapiens FC = 1.531 24273638
NPT540 Individual Protein Bile acid receptor FXR Homo sapiens FC = 1.091 23046382
NPT540 Individual Protein Bile acid receptor FXR Homo sapiens FC = 1.293 16309323
NPT540 Individual Protein Bile acid receptor FXR Homo sapiens FC = 0.798 17371815

  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 NPC108875 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
1.0 High Similarity NPC38079
0.9897 High Similarity NPC470393
0.9588 High Similarity NPC51633
0.9583 High Similarity NPC100870
0.949 High Similarity NPC192596
0.93 High Similarity NPC8302
0.9109 High Similarity NPC473855
0.91 High Similarity NPC305205
0.9038 High Similarity NPC46844
0.899 High Similarity NPC471576
0.8958 High Similarity NPC321956
0.8942 High Similarity NPC474272
0.8932 High Similarity NPC251306
0.8932 High Similarity NPC194034
0.8879 High Similarity NPC235250
0.8857 High Similarity NPC137685
0.8854 High Similarity NPC71853
0.8835 High Similarity NPC113457
0.8774 High Similarity NPC55300
0.875 High Similarity NPC99886
0.875 High Similarity NPC177844
0.875 High Similarity NPC8002
0.875 High Similarity NPC259134
0.8704 High Similarity NPC161696
0.87 High Similarity NPC95755
0.8692 High Similarity NPC115379
0.8692 High Similarity NPC165646
0.8667 High Similarity NPC75440
0.8654 High Similarity NPC176971
0.8641 High Similarity NPC283546
0.8627 High Similarity NPC307425
0.8611 High Similarity NPC301735
0.8586 High Similarity NPC471581
0.8571 High Similarity NPC157473
0.8571 High Similarity NPC151530
0.8571 High Similarity NPC258171
0.8558 High Similarity NPC128730
0.8529 High Similarity NPC107101
0.8505 High Similarity NPC25067
0.8505 High Similarity NPC88868
0.8505 High Similarity NPC231251
0.8491 Intermediate Similarity NPC201959
0.8491 Intermediate Similarity NPC291837
0.8485 Intermediate Similarity NPC325292
0.8485 Intermediate Similarity NPC138117
0.8476 Intermediate Similarity NPC92623
0.8476 Intermediate Similarity NPC135464
0.8469 Intermediate Similarity NPC300017
0.8462 Intermediate Similarity NPC12987
0.8462 Intermediate Similarity NPC474603
0.8447 Intermediate Similarity NPC300166
0.8426 Intermediate Similarity NPC266932
0.8411 Intermediate Similarity NPC234639
0.8396 Intermediate Similarity NPC233320
0.8396 Intermediate Similarity NPC227894
0.8393 Intermediate Similarity NPC283616
0.8381 Intermediate Similarity NPC154899
0.8381 Intermediate Similarity NPC238115
0.8381 Intermediate Similarity NPC233396
0.8381 Intermediate Similarity NPC473393
0.8365 Intermediate Similarity NPC179686
0.8365 Intermediate Similarity NPC298224
0.835 Intermediate Similarity NPC13755
0.8348 Intermediate Similarity NPC71090
0.8333 Intermediate Similarity NPC175298
0.8333 Intermediate Similarity NPC470161
0.8319 Intermediate Similarity NPC163036
0.8318 Intermediate Similarity NPC241549
0.8317 Intermediate Similarity NPC313650
0.8304 Intermediate Similarity NPC164386
0.8304 Intermediate Similarity NPC142042
0.8302 Intermediate Similarity NPC326447
0.8302 Intermediate Similarity NPC326801
0.8288 Intermediate Similarity NPC51345
0.8286 Intermediate Similarity NPC38209
0.8286 Intermediate Similarity NPC292792
0.8286 Intermediate Similarity NPC2518
0.8283 Intermediate Similarity NPC318429
0.8273 Intermediate Similarity NPC141003
0.8273 Intermediate Similarity NPC26524
0.8273 Intermediate Similarity NPC35344
0.8265 Intermediate Similarity NPC104216
0.8265 Intermediate Similarity NPC113460
0.8265 Intermediate Similarity NPC25493
0.8261 Intermediate Similarity NPC290451
0.8261 Intermediate Similarity NPC127389
0.8257 Intermediate Similarity NPC257124
0.8257 Intermediate Similarity NPC78918
0.8257 Intermediate Similarity NPC173746
0.8257 Intermediate Similarity NPC8547
0.8257 Intermediate Similarity NPC156840
0.8257 Intermediate Similarity NPC139617
0.8252 Intermediate Similarity NPC128723
0.8252 Intermediate Similarity NPC171843
0.8246 Intermediate Similarity NPC469708
0.8246 Intermediate Similarity NPC60589
0.8241 Intermediate Similarity NPC259554
0.823 Intermediate Similarity NPC474214
0.823 Intermediate Similarity NPC474040
0.823 Intermediate Similarity NPC101503
0.823 Intermediate Similarity NPC74821
0.8214 Intermediate Similarity NPC290470
0.8214 Intermediate Similarity NPC154256
0.8214 Intermediate Similarity NPC221049
0.8205 Intermediate Similarity NPC114901
0.8205 Intermediate Similarity NPC94276
0.8205 Intermediate Similarity NPC109822
0.8205 Intermediate Similarity NPC293701
0.8205 Intermediate Similarity NPC48990
0.819 Intermediate Similarity NPC150026
0.819 Intermediate Similarity NPC100099
0.819 Intermediate Similarity NPC36016
0.8182 Intermediate Similarity NPC177420
0.8182 Intermediate Similarity NPC199462
0.8182 Intermediate Similarity NPC123273
0.8182 Intermediate Similarity NPC318325
0.8182 Intermediate Similarity NPC474920
0.8182 Intermediate Similarity NPC280347
0.8182 Intermediate Similarity NPC242240
0.8174 Intermediate Similarity NPC269242
0.8174 Intermediate Similarity NPC469412
0.8174 Intermediate Similarity NPC198734
0.8165 Intermediate Similarity NPC106141
0.8163 Intermediate Similarity NPC23167
0.8158 Intermediate Similarity NPC295259
0.8158 Intermediate Similarity NPC135961
0.8158 Intermediate Similarity NPC32152
0.8158 Intermediate Similarity NPC311595
0.8158 Intermediate Similarity NPC24474
0.8158 Intermediate Similarity NPC474320
0.8148 Intermediate Similarity NPC146530
0.8142 Intermediate Similarity NPC86947
0.8136 Intermediate Similarity NPC81641
0.8136 Intermediate Similarity NPC194519
0.8131 Intermediate Similarity NPC1065
0.8131 Intermediate Similarity NPC473653
0.8125 Intermediate Similarity NPC301321
0.8125 Intermediate Similarity NPC185541
0.8125 Intermediate Similarity NPC464
0.8125 Intermediate Similarity NPC296526
0.812 Intermediate Similarity NPC76465
0.812 Intermediate Similarity NPC38761
0.8113 Intermediate Similarity NPC109637
0.8113 Intermediate Similarity NPC241224
0.8108 Intermediate Similarity NPC90903
0.8108 Intermediate Similarity NPC109241
0.8108 Intermediate Similarity NPC303522
0.8103 Intermediate Similarity NPC54972
0.8103 Intermediate Similarity NPC470804
0.81 Intermediate Similarity NPC55561
0.81 Intermediate Similarity NPC300478
0.8095 Intermediate Similarity NPC310905
0.8095 Intermediate Similarity NPC12714
0.8095 Intermediate Similarity NPC84325
0.8091 Intermediate Similarity NPC275627
0.8091 Intermediate Similarity NPC166837
0.8087 Intermediate Similarity NPC232295
0.8087 Intermediate Similarity NPC193193
0.8087 Intermediate Similarity NPC8283
0.8087 Intermediate Similarity NPC258979
0.8087 Intermediate Similarity NPC474131
0.8087 Intermediate Similarity NPC263835
0.8087 Intermediate Similarity NPC93398
0.8077 Intermediate Similarity NPC216468
0.8077 Intermediate Similarity NPC78119
0.8077 Intermediate Similarity NPC51333
0.8077 Intermediate Similarity NPC132078
0.8073 Intermediate Similarity NPC36108
0.8073 Intermediate Similarity NPC246358
0.8073 Intermediate Similarity NPC7097
0.8073 Intermediate Similarity NPC233731
0.8073 Intermediate Similarity NPC306045
0.8073 Intermediate Similarity NPC265211
0.807 Intermediate Similarity NPC255675
0.807 Intermediate Similarity NPC63083
0.807 Intermediate Similarity NPC329980
0.807 Intermediate Similarity NPC293424
0.8067 Intermediate Similarity NPC178284
0.8067 Intermediate Similarity NPC474476
0.8067 Intermediate Similarity NPC276212
0.8067 Intermediate Similarity NPC191037
0.8067 Intermediate Similarity NPC58607
0.8061 Intermediate Similarity NPC197783
0.8053 Intermediate Similarity NPC19290
0.8053 Intermediate Similarity NPC54507
0.8053 Intermediate Similarity NPC85292
0.8053 Intermediate Similarity NPC141090
0.8053 Intermediate Similarity NPC229147
0.8051 Intermediate Similarity NPC246648
0.8051 Intermediate Similarity NPC197351
0.8051 Intermediate Similarity NPC86502
0.8051 Intermediate Similarity NPC134195
0.8051 Intermediate Similarity NPC106914
0.8037 Intermediate Similarity NPC227255
0.8036 Intermediate Similarity NPC470837
0.8034 Intermediate Similarity NPC476142
0.8034 Intermediate Similarity NPC188997
0.8019 Intermediate Similarity NPC304638
0.8019 Intermediate Similarity NPC24327
0.8019 Intermediate Similarity NPC12870

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC108875 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
0.9406 High Similarity NPD2684 Approved
0.9048 High Similarity NPD7843 Approved
0.9048 High Similarity NPD821 Approved
0.8932 High Similarity NPD290 Approved
0.8796 High Similarity NPD7157 Approved
0.8654 High Similarity NPD968 Approved
0.8302 Intermediate Similarity NPD3134 Approved
0.8283 Intermediate Similarity NPD9365 Approved
0.8276 Intermediate Similarity NPD3685 Discontinued
0.8273 Intermediate Similarity NPD1241 Discontinued
0.8257 Intermediate Similarity NPD228 Approved
0.8246 Intermediate Similarity NPD5846 Approved
0.8246 Intermediate Similarity NPD6516 Phase 2
0.823 Intermediate Similarity NPD1548 Phase 1
0.8224 Intermediate Similarity NPD1358 Approved
0.8182 Intermediate Similarity NPD5535 Approved
0.8125 Intermediate Similarity NPD6671 Approved
0.812 Intermediate Similarity NPD6583 Phase 3
0.812 Intermediate Similarity NPD6582 Phase 2
0.8073 Intermediate Similarity NPD5451 Approved
0.807 Intermediate Similarity NPD1894 Discontinued
0.8067 Intermediate Similarity NPD3690 Phase 2
0.8067 Intermediate Similarity NPD3691 Phase 2
0.8053 Intermediate Similarity NPD3596 Phase 2
0.8039 Intermediate Similarity NPD2933 Approved
0.8039 Intermediate Similarity NPD2934 Approved
0.7983 Intermediate Similarity NPD1817 Approved
0.7983 Intermediate Similarity NPD1820 Approved
0.7983 Intermediate Similarity NPD1819 Approved
0.7983 Intermediate Similarity NPD1818 Approved
0.7961 Intermediate Similarity NPD2860 Approved
0.7961 Intermediate Similarity NPD2859 Approved
0.7949 Intermediate Similarity NPD1610 Phase 2
0.7931 Intermediate Similarity NPD1778 Approved
0.7925 Intermediate Similarity NPD291 Approved
0.7917 Intermediate Similarity NPD6584 Phase 3
0.7913 Intermediate Similarity NPD6580 Approved
0.7913 Intermediate Similarity NPD6581 Approved
0.7881 Intermediate Similarity NPD2235 Phase 2
0.7881 Intermediate Similarity NPD2231 Phase 2
0.7864 Intermediate Similarity NPD1432 Clinical (unspecified phase)
0.7863 Intermediate Similarity NPD3496 Discontinued
0.7857 Intermediate Similarity NPD111 Approved
0.7845 Intermediate Similarity NPD1357 Approved
0.7845 Intermediate Similarity NPD6830 Clinical (unspecified phase)
0.7807 Intermediate Similarity NPD2557 Approved
0.7797 Intermediate Similarity NPD1091 Approved
0.7797 Intermediate Similarity NPD422 Phase 1
0.7788 Intermediate Similarity NPD5283 Phase 1
0.7787 Intermediate Similarity NPD4908 Phase 1
0.7778 Intermediate Similarity NPD2668 Approved
0.7778 Intermediate Similarity NPD2667 Approved
0.7759 Intermediate Similarity NPD1182 Approved
0.775 Intermediate Similarity NPD8651 Approved
0.7742 Intermediate Similarity NPD1423 Approved
0.7736 Intermediate Similarity NPD3020 Approved
0.7724 Intermediate Similarity NPD5163 Phase 2
0.7724 Intermediate Similarity NPD3167 Approved
0.7724 Intermediate Similarity NPD3165 Approved
0.7724 Intermediate Similarity NPD3166 Approved
0.7724 Intermediate Similarity NPD3164 Approved
0.7723 Intermediate Similarity NPD9295 Approved
0.7712 Intermediate Similarity NPD3847 Discontinued
0.7706 Intermediate Similarity NPD9697 Approved
0.7705 Intermediate Similarity NPD2861 Phase 2
0.7692 Intermediate Similarity NPD5691 Approved
0.7686 Intermediate Similarity NPD1794 Approved
0.768 Intermediate Similarity NPD4140 Approved
0.7667 Intermediate Similarity NPD5327 Phase 3
0.7661 Intermediate Similarity NPD6798 Discontinued
0.7661 Intermediate Similarity NPD6859 Clinical (unspecified phase)
0.7661 Intermediate Similarity NPD4907 Clinical (unspecified phase)
0.7647 Intermediate Similarity NPD1535 Discovery
0.7632 Intermediate Similarity NPD592 Approved
0.7632 Intermediate Similarity NPD594 Approved
0.7627 Intermediate Similarity NPD4626 Approved
0.7623 Intermediate Similarity NPD558 Phase 2
0.7619 Intermediate Similarity NPD5735 Approved
0.76 Intermediate Similarity NPD6233 Phase 2
0.76 Intermediate Similarity NPD3058 Clinical (unspecified phase)
0.76 Intermediate Similarity NPD4062 Phase 3
0.7593 Intermediate Similarity NPD940 Approved
0.7593 Intermediate Similarity NPD846 Approved
0.7583 Intermediate Similarity NPD1481 Phase 2
0.7583 Intermediate Similarity NPD1840 Phase 2
0.7581 Intermediate Similarity NPD3180 Approved
0.7581 Intermediate Similarity NPD3179 Approved
0.7581 Intermediate Similarity NPD6179 Discontinued
0.7561 Intermediate Similarity NPD1712 Approved
0.7561 Intermediate Similarity NPD454 Approved
0.7559 Intermediate Similarity NPD3054 Approved
0.7559 Intermediate Similarity NPD3052 Approved
0.7544 Intermediate Similarity NPD1138 Approved
0.7542 Intermediate Similarity NPD5585 Approved
0.7542 Intermediate Similarity NPD3443 Approved
0.7542 Intermediate Similarity NPD3444 Approved
0.7542 Intermediate Similarity NPD3049 Approved
0.7542 Intermediate Similarity NPD3445 Approved
0.7541 Intermediate Similarity NPD6362 Approved
0.7541 Intermediate Similarity NPD987 Approved
0.754 Intermediate Similarity NPD4060 Phase 1
0.754 Intermediate Similarity NPD5837 Clinical (unspecified phase)
0.7521 Intermediate Similarity NPD6542 Approved
0.7521 Intermediate Similarity NPD2429 Approved
0.7521 Intermediate Similarity NPD6540 Phase 3
0.7521 Intermediate Similarity NPD3600 Clinical (unspecified phase)
0.7521 Intermediate Similarity NPD6543 Approved
0.7521 Intermediate Similarity NPD2428 Approved
0.7521 Intermediate Similarity NPD6539 Approved
0.7521 Intermediate Similarity NPD3676 Clinical (unspecified phase)
0.752 Intermediate Similarity NPD3056 Clinical (unspecified phase)
0.75 Intermediate Similarity NPD4536 Approved
0.75 Intermediate Similarity NPD4538 Approved
0.75 Intermediate Similarity NPD4537 Clinical (unspecified phase)
0.748 Intermediate Similarity NPD6355 Discontinued
0.7479 Intermediate Similarity NPD2556 Approved
0.7479 Intermediate Similarity NPD2554 Approved
0.746 Intermediate Similarity NPD5745 Approved
0.746 Intermediate Similarity NPD1726 Clinical (unspecified phase)
0.7459 Intermediate Similarity NPD6538 Approved
0.7459 Intermediate Similarity NPD6541 Approved
0.7456 Intermediate Similarity NPD1139 Approved
0.7456 Intermediate Similarity NPD1137 Approved
0.7455 Intermediate Similarity NPD9501 Approved
0.7453 Intermediate Similarity NPD1809 Phase 2
0.7453 Intermediate Similarity NPD844 Approved
0.744 Intermediate Similarity NPD7095 Approved
0.744 Intermediate Similarity NPD3027 Phase 3
0.7438 Intermediate Similarity NPD1608 Approved
0.7429 Intermediate Similarity NPD845 Approved
0.7422 Intermediate Similarity NPD6353 Approved
0.7422 Intermediate Similarity NPD2157 Approved
0.7419 Intermediate Similarity NPD4993 Discontinued
0.7411 Intermediate Similarity NPD9552 Approved
0.7402 Intermediate Similarity NPD1612 Clinical (unspecified phase)
0.7402 Intermediate Similarity NPD1613 Approved
0.7398 Intermediate Similarity NPD2797 Approved
0.7398 Intermediate Similarity NPD1770 Clinical (unspecified phase)
0.7395 Intermediate Similarity NPD6382 Discontinued
0.7395 Intermediate Similarity NPD1651 Approved
0.7381 Intermediate Similarity NPD6410 Clinical (unspecified phase)
0.7377 Intermediate Similarity NPD1669 Approved
0.7377 Intermediate Similarity NPD4749 Approved
0.7364 Intermediate Similarity NPD7097 Phase 1
0.736 Intermediate Similarity NPD5752 Clinical (unspecified phase)
0.736 Intermediate Similarity NPD2614 Approved
0.7358 Intermediate Similarity NPD9296 Approved
0.7355 Intermediate Similarity NPD3705 Approved
0.735 Intermediate Similarity NPD709 Approved
0.7339 Intermediate Similarity NPD3028 Approved
0.7339 Intermediate Similarity NPD4624 Approved
0.7339 Intermediate Similarity NPD5647 Approved
0.7339 Intermediate Similarity NPD7018 Phase 2
0.7323 Intermediate Similarity NPD7265 Discontinued
0.7323 Intermediate Similarity NPD3163 Approved
0.7323 Intermediate Similarity NPD3162 Approved
0.7323 Intermediate Similarity NPD7477 Discontinued
0.7317 Intermediate Similarity NPD7258 Clinical (unspecified phase)
0.7317 Intermediate Similarity NPD1283 Approved
0.7311 Intermediate Similarity NPD2486 Discontinued
0.7311 Intermediate Similarity NPD9545 Approved
0.7308 Intermediate Similarity NPD5960 Phase 3
0.7308 Intermediate Similarity NPD5588 Approved
0.7302 Intermediate Similarity NPD5746 Approved
0.7295 Intermediate Similarity NPD2230 Approved
0.7295 Intermediate Similarity NPD2232 Approved
0.7295 Intermediate Similarity NPD2233 Approved
0.7295 Intermediate Similarity NPD9717 Approved
0.7287 Intermediate Similarity NPD6653 Approved
0.7281 Intermediate Similarity NPD9380 Clinical (unspecified phase)
0.7281 Intermediate Similarity NPD556 Approved
0.7273 Intermediate Similarity NPD2424 Discontinued
0.7266 Intermediate Similarity NPD3597 Clinical (unspecified phase)
0.7265 Intermediate Similarity NPD595 Approved
0.7265 Intermediate Similarity NPD593 Approved
0.7258 Intermediate Similarity NPD4098 Discontinued
0.7257 Intermediate Similarity NPD5373 Approved
0.7257 Intermediate Similarity NPD5374 Approved
0.7252 Intermediate Similarity NPD2240 Approved
0.7252 Intermediate Similarity NPD2161 Phase 2
0.7252 Intermediate Similarity NPD4476 Approved
0.7252 Intermediate Similarity NPD2239 Approved
0.7252 Intermediate Similarity NPD4477 Approved
0.725 Intermediate Similarity NPD2595 Approved
0.725 Intermediate Similarity NPD2594 Approved
0.7244 Intermediate Similarity NPD1048 Approved
0.7244 Intermediate Similarity NPD3374 Clinical (unspecified phase)
0.7236 Intermediate Similarity NPD4129 Approved
0.7236 Intermediate Similarity NPD4379 Clinical (unspecified phase)
0.7236 Intermediate Similarity NPD4359 Approved
0.7227 Intermediate Similarity NPD5536 Phase 2
0.7222 Intermediate Similarity NPD600 Approved
0.7222 Intermediate Similarity NPD682 Discontinued
0.7222 Intermediate Similarity NPD596 Approved
0.7222 Intermediate Similarity NPD1529 Clinical (unspecified phase)
0.7222 Intermediate Similarity NPD288 Approved
0.7218 Intermediate Similarity NPD1652 Phase 2
0.7218 Intermediate Similarity NPD5698 Clinical (unspecified phase)
0.7216 Intermediate Similarity NPD9294 Approved
0.7213 Intermediate Similarity NPD1547 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   3009279
ChEMBL   CHEMBL2022669
ZINC  

Physicochemical Properties

Molecular Weight:  220.15
ALogP:  0.7394
MLogP:  2.78
XLogP:  3.46
# Rotatable Bonds:  9
Polar Surface Area:  29.46
# H-Bond Aceptor:  1
# H-Bond Donor:  1
# Rings:  1
# Heavy Atoms:  16

Download Data

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Biological Activities  
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