Natural Product: NPC12714

Natural Product ID:  NPC12714
Common Name:   1,2-Dimethoxy-4-Methylbenzene
IUPAC Name:   1,2-dimethoxy-4-methylbenzene
Synonyms:  
Molecular Formula:   C9H12O2
Standard InCHIKey:  GYPMBQZAVBFUIZ-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C9H12O2/c1-7-4-5-8(10-2)9(6-7)11-3/h4-6H,1-3H3
Canonical SMILES:  COc1cc(C)ccc1OC
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
NPO12418 Myroxylon peruiferum Species Fabaceae Eukaryota Brazil PMID[10328294]
NPO29562 Mume flos NA NA NA TCMSP*
NPO3196 Physochlainae radix NA NA NA TCMSP*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT451 Organism Helicobacter pylori Helicobacter pylori MIC > 20 ug/ml 10328294
NPT204 Individual Protein Acetylcholinesterase Homo sapiens IC50 = 4900 nM 1738151
NPT204 Individual Protein Acetylcholinesterase Homo sapiens IC50 = 3981.07 nM 1738151

  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 NPC12714 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 NPC310905
0.9792 High Similarity NPC292792
0.9495 High Similarity NPC258171
0.9495 High Similarity NPC227894
0.9307 High Similarity NPC246358
0.9307 High Similarity NPC233731
0.9307 High Similarity NPC7097
0.9307 High Similarity NPC127326
0.9307 High Similarity NPC36108
0.9216 High Similarity NPC137685
0.9216 High Similarity NPC179309
0.9126 High Similarity NPC173746
0.9126 High Similarity NPC8547
0.9126 High Similarity NPC139617
0.9126 High Similarity NPC156840
0.9126 High Similarity NPC257124
0.9126 High Similarity NPC245552
0.9126 High Similarity NPC203924
0.9126 High Similarity NPC78918
0.9126 High Similarity NPC55300
0.9118 High Similarity NPC165386
0.9038 High Similarity NPC165646
0.9029 High Similarity NPC31279
0.8952 High Similarity NPC204120
0.8952 High Similarity NPC165106
0.8952 High Similarity NPC303522
0.8936 High Similarity NPC8002
0.8936 High Similarity NPC259134
0.8936 High Similarity NPC99886
0.8936 High Similarity NPC177844
0.8868 High Similarity NPC294941
0.8842 High Similarity NPC71853
0.8785 High Similarity NPC475815
0.8785 High Similarity NPC473264
0.8785 High Similarity NPC47194
0.8762 High Similarity NPC195873
0.875 High Similarity NPC321956
0.8723 High Similarity NPC206876
0.8704 High Similarity NPC81067
0.8704 High Similarity NPC268317
0.8704 High Similarity NPC9341
0.8704 High Similarity NPC221049
0.8704 High Similarity NPC123948
0.8627 High Similarity NPC12987
0.8627 High Similarity NPC474603
0.8624 High Similarity NPC293619
0.8624 High Similarity NPC199209
0.8624 High Similarity NPC212643
0.8624 High Similarity NPC33271
0.8624 High Similarity NPC280001
0.8624 High Similarity NPC304208
0.8624 High Similarity NPC185738
0.8624 High Similarity NPC120075
0.8624 High Similarity NPC52464
0.8624 High Similarity NPC39793
0.8624 High Similarity NPC164386
0.8624 High Similarity NPC259638
0.8571 High Similarity NPC471581
0.8545 High Similarity NPC277460
0.8545 High Similarity NPC137537
0.8545 High Similarity NPC164706
0.8545 High Similarity NPC470626
0.8545 High Similarity NPC255675
0.8545 High Similarity NPC474040
0.8545 High Similarity NPC205502
0.8545 High Similarity NPC124916
0.8545 High Similarity NPC70744
0.8545 High Similarity NPC159916
0.8545 High Similarity NPC474214
0.8545 High Similarity NPC272471
0.8545 High Similarity NPC107588
0.8532 High Similarity NPC111225
0.8532 High Similarity NPC193067
0.85 High Similarity NPC175298
0.85 High Similarity NPC470161
0.8468 Intermediate Similarity NPC135961
0.8468 Intermediate Similarity NPC37858
0.8468 Intermediate Similarity NPC15805
0.8468 Intermediate Similarity NPC320987
0.8468 Intermediate Similarity NPC299406
0.8468 Intermediate Similarity NPC310338
0.8468 Intermediate Similarity NPC181969
0.8468 Intermediate Similarity NPC119949
0.8468 Intermediate Similarity NPC475961
0.8468 Intermediate Similarity NPC254625
0.8468 Intermediate Similarity NPC474320
0.8468 Intermediate Similarity NPC69670
0.8468 Intermediate Similarity NPC24474
0.8468 Intermediate Similarity NPC281298
0.8468 Intermediate Similarity NPC308217
0.8468 Intermediate Similarity NPC311595
0.8468 Intermediate Similarity NPC20674
0.8447 Intermediate Similarity NPC241224
0.8431 Intermediate Similarity NPC300166
0.8416 Intermediate Similarity NPC100870
0.8393 Intermediate Similarity NPC344161
0.8393 Intermediate Similarity NPC177475
0.8393 Intermediate Similarity NPC227217
0.8393 Intermediate Similarity NPC61516
0.8393 Intermediate Similarity NPC222175
0.8393 Intermediate Similarity NPC247364
0.8393 Intermediate Similarity NPC35071
0.8393 Intermediate Similarity NPC95614
0.8393 Intermediate Similarity NPC232084
0.8393 Intermediate Similarity NPC148615
0.8393 Intermediate Similarity NPC474565
0.8393 Intermediate Similarity NPC2058
0.8393 Intermediate Similarity NPC232316
0.8393 Intermediate Similarity NPC165133
0.8393 Intermediate Similarity NPC229401
0.8393 Intermediate Similarity NPC10932
0.8393 Intermediate Similarity NPC117780
0.8393 Intermediate Similarity NPC56214
0.8393 Intermediate Similarity NPC242885
0.8393 Intermediate Similarity NPC202474
0.8378 Intermediate Similarity NPC63083
0.8333 Intermediate Similarity NPC13755
0.8319 Intermediate Similarity NPC269843
0.8319 Intermediate Similarity NPC472596
0.8319 Intermediate Similarity NPC267064
0.8319 Intermediate Similarity NPC14007
0.8319 Intermediate Similarity NPC158949
0.8319 Intermediate Similarity NPC225245
0.8319 Intermediate Similarity NPC166759
0.8319 Intermediate Similarity NPC189844
0.8319 Intermediate Similarity NPC199023
0.8319 Intermediate Similarity NPC109083
0.8319 Intermediate Similarity NPC295317
0.8319 Intermediate Similarity NPC204466
0.8319 Intermediate Similarity NPC183262
0.8319 Intermediate Similarity NPC60962
0.8319 Intermediate Similarity NPC224814
0.8319 Intermediate Similarity NPC471877
0.8319 Intermediate Similarity NPC207613
0.8304 Intermediate Similarity NPC57501
0.8302 Intermediate Similarity NPC75440
0.8288 Intermediate Similarity NPC86947
0.8252 Intermediate Similarity NPC51633
0.8246 Intermediate Similarity NPC177291
0.8246 Intermediate Similarity NPC65933
0.8246 Intermediate Similarity NPC473853
0.8246 Intermediate Similarity NPC193484
0.8246 Intermediate Similarity NPC324571
0.8246 Intermediate Similarity NPC54872
0.8246 Intermediate Similarity NPC57268
0.8246 Intermediate Similarity NPC160380
0.8246 Intermediate Similarity NPC285289
0.8246 Intermediate Similarity NPC184651
0.8246 Intermediate Similarity NPC113865
0.8246 Intermediate Similarity NPC476343
0.8246 Intermediate Similarity NPC126935
0.8246 Intermediate Similarity NPC194416
0.8246 Intermediate Similarity NPC477886
0.8246 Intermediate Similarity NPC262156
0.8246 Intermediate Similarity NPC201777
0.8246 Intermediate Similarity NPC80241
0.8246 Intermediate Similarity NPC470212
0.8246 Intermediate Similarity NPC312675
0.8246 Intermediate Similarity NPC172676
0.8246 Intermediate Similarity NPC38996
0.8246 Intermediate Similarity NPC301641
0.8246 Intermediate Similarity NPC114845
0.8246 Intermediate Similarity NPC470804
0.8246 Intermediate Similarity NPC70752
0.8246 Intermediate Similarity NPC312713
0.8246 Intermediate Similarity NPC310373
0.8246 Intermediate Similarity NPC343720
0.8246 Intermediate Similarity NPC216929
0.8235 Intermediate Similarity NPC471576
0.8224 Intermediate Similarity NPC82016
0.8214 Intermediate Similarity NPC474612
0.8214 Intermediate Similarity NPC212743
0.819 Intermediate Similarity NPC288760
0.8174 Intermediate Similarity NPC298486
0.8174 Intermediate Similarity NPC114298
0.8174 Intermediate Similarity NPC41562
0.8174 Intermediate Similarity NPC30462
0.8174 Intermediate Similarity NPC473411
0.8174 Intermediate Similarity NPC288238
0.8174 Intermediate Similarity NPC286573
0.8174 Intermediate Similarity NPC261661
0.8174 Intermediate Similarity NPC71090
0.8174 Intermediate Similarity NPC209567
0.8174 Intermediate Similarity NPC194626
0.8174 Intermediate Similarity NPC71579
0.8174 Intermediate Similarity NPC262253
0.8174 Intermediate Similarity NPC270326
0.8174 Intermediate Similarity NPC85488
0.8174 Intermediate Similarity NPC256167
0.8173 Intermediate Similarity NPC179686
0.8173 Intermediate Similarity NPC192596
0.8173 Intermediate Similarity NPC298224
0.8173 Intermediate Similarity NPC12870
0.8173 Intermediate Similarity NPC24327
0.8173 Intermediate Similarity NPC305205
0.8155 Intermediate Similarity NPC107101
0.8148 Intermediate Similarity NPC475852
0.8142 Intermediate Similarity NPC226629
0.8119 Intermediate Similarity NPC107522
0.8103 Intermediate Similarity NPC140359

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC12714 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
0.9126 High Similarity NPD228 Approved
0.8952 High Similarity NPD5283 Phase 1
0.8624 High Similarity NPD5536 Phase 2
0.8468 Intermediate Similarity NPD1357 Approved
0.8208 Intermediate Similarity NPD1358 Approved
0.8174 Intermediate Similarity NPD2981 Phase 2
0.8131 Intermediate Similarity NPD2684 Approved
0.8103 Intermediate Similarity NPD2983 Phase 2
0.8103 Intermediate Similarity NPD2982 Phase 2
0.8103 Intermediate Similarity NPD4379 Clinical (unspecified phase)
0.8087 Intermediate Similarity NPD3705 Approved
0.802 Intermediate Similarity NPD9296 Approved
0.7944 Intermediate Similarity NPD3134 Approved
0.787 Intermediate Similarity NPD290 Approved
0.7838 Intermediate Similarity NPD7843 Approved
0.7833 Intermediate Similarity NPD3018 Phase 2
0.7833 Intermediate Similarity NPD9494 Approved
0.7788 Intermediate Similarity NPD7157 Approved
0.7769 Intermediate Similarity NPD5752 Clinical (unspecified phase)
0.7736 Intermediate Similarity NPD291 Approved
0.7731 Intermediate Similarity NPD2922 Phase 1
0.7727 Intermediate Similarity NPD5451 Approved
0.7705 Intermediate Similarity NPD3027 Phase 3
0.7642 Intermediate Similarity NPD3145 Approved
0.7642 Intermediate Similarity NPD5109 Approved
0.7642 Intermediate Similarity NPD5718 Phase 2
0.7642 Intermediate Similarity NPD5110 Phase 2
0.7642 Intermediate Similarity NPD5111 Phase 2
0.7642 Intermediate Similarity NPD3144 Approved
0.7581 Intermediate Similarity NPD2674 Phase 3
0.7581 Intermediate Similarity NPD554 Clinical (unspecified phase)
0.7581 Intermediate Similarity NPD1726 Clinical (unspecified phase)
0.7561 Intermediate Similarity NPD2669 Clinical (unspecified phase)
0.7549 Intermediate Similarity NPD9365 Approved
0.7522 Intermediate Similarity NPD821 Approved
0.7521 Intermediate Similarity NPD1651 Approved
0.7521 Intermediate Similarity NPD5691 Approved
0.7475 Intermediate Similarity NPD111 Approved
0.7458 Intermediate Similarity NPD4626 Approved
0.7456 Intermediate Similarity NPD1241 Discontinued
0.7455 Intermediate Similarity NPD968 Approved
0.7436 Intermediate Similarity NPD1182 Approved
0.7411 Intermediate Similarity NPD3021 Approved
0.7411 Intermediate Similarity NPD3022 Approved
0.7381 Intermediate Similarity NPD3619 Clinical (unspecified phase)
0.7381 Intermediate Similarity NPD1558 Phase 1
0.7381 Intermediate Similarity NPD3620 Phase 2
0.7368 Intermediate Similarity NPD5535 Approved
0.7353 Intermediate Similarity NPD9295 Approved
0.7344 Intermediate Similarity NPD6895 Approved
0.7344 Intermediate Similarity NPD6896 Approved
0.7339 Intermediate Similarity NPD1529 Clinical (unspecified phase)
0.7333 Intermediate Similarity NPD1281 Approved
0.7328 Intermediate Similarity NPD6671 Approved
0.7328 Intermediate Similarity NPD709 Approved
0.7323 Intermediate Similarity NPD3657 Discovery
0.7287 Intermediate Similarity NPD6029 Clinical (unspecified phase)
0.7287 Intermediate Similarity NPD6028 Clinical (unspecified phase)
0.7266 Intermediate Similarity NPD2492 Phase 1
0.7266 Intermediate Similarity NPD2653 Approved
0.7258 Intermediate Similarity NPD1530 Clinical (unspecified phase)
0.7257 Intermediate Similarity NPD556 Approved
0.7244 Intermediate Similarity NPD1612 Clinical (unspecified phase)
0.7244 Intermediate Similarity NPD1613 Approved
0.7231 Intermediate Similarity NPD2161 Phase 2
0.7231 Intermediate Similarity NPD3539 Phase 1
0.7227 Intermediate Similarity NPD5585 Approved
0.7213 Intermediate Similarity NPD5327 Phase 3
0.7213 Intermediate Similarity NPD1669 Approved
0.7213 Intermediate Similarity NPD3600 Clinical (unspecified phase)
0.7209 Intermediate Similarity NPD6111 Discontinued
0.7207 Intermediate Similarity NPD9697 Approved
0.719 Intermediate Similarity NPD776 Approved
0.7176 Intermediate Similarity NPD3540 Phase 1
0.7176 Intermediate Similarity NPD1375 Discontinued
0.717 Intermediate Similarity NPD2934 Approved
0.717 Intermediate Similarity NPD2933 Approved
0.717 Intermediate Similarity NPD1432 Clinical (unspecified phase)
0.7167 Intermediate Similarity NPD1778 Approved
0.7167 Intermediate Similarity NPD5846 Approved
0.7167 Intermediate Similarity NPD6516 Phase 2
0.7167 Intermediate Similarity NPD2668 Approved
0.7167 Intermediate Similarity NPD2667 Approved
0.7156 Intermediate Similarity NPD1242 Phase 1
0.7154 Intermediate Similarity NPD1283 Approved
0.7131 Intermediate Similarity NPD1840 Phase 2
0.713 Intermediate Similarity NPD1139 Approved
0.713 Intermediate Similarity NPD1137 Approved
0.7121 Intermediate Similarity NPD1044 Clinical (unspecified phase)
0.7121 Intermediate Similarity NPD1372 Clinical (unspecified phase)
0.7121 Intermediate Similarity NPD2808 Discontinued
0.7121 Intermediate Similarity NPD4664 Clinical (unspecified phase)
0.7121 Intermediate Similarity NPD7153 Discontinued
0.7119 Intermediate Similarity NPD3596 Phase 2
0.7107 Intermediate Similarity NPD3496 Discontinued
0.7103 Intermediate Similarity NPD2859 Approved
0.7103 Intermediate Similarity NPD844 Approved
0.7103 Intermediate Similarity NPD2860 Approved
0.7069 Intermediate Similarity NPD9379 Approved
0.7069 Intermediate Similarity NPD9377 Approved
0.7069 Intermediate Similarity NPD1138 Approved
0.7068 Intermediate Similarity NPD4236 Phase 3
0.7068 Intermediate Similarity NPD4162 Approved
0.7068 Intermediate Similarity NPD3060 Approved
0.7068 Intermediate Similarity NPD4237 Approved
0.7064 Intermediate Similarity NPD3020 Approved
0.7054 Intermediate Similarity NPD447 Suspended
0.704 Intermediate Similarity NPD4624 Approved
0.704 Intermediate Similarity NPD6584 Phase 3
0.7037 Intermediate Similarity NPD288 Approved
0.7025 Intermediate Similarity NPD2423 Clinical (unspecified phase)
0.7025 Intermediate Similarity NPD17 Approved
0.7015 Intermediate Similarity NPD6331 Phase 2
0.7015 Intermediate Similarity NPD4109 Clinical (unspecified phase)
0.7015 Intermediate Similarity NPD6658 Clinical (unspecified phase)
0.7015 Intermediate Similarity NPD4110 Phase 3
0.7008 Intermediate Similarity NPD7095 Approved
0.7 Intermediate Similarity NPD289 Clinical (unspecified phase)
0.7 Intermediate Similarity NPD6581 Approved
0.7 Intermediate Similarity NPD6580 Approved
0.7 Intermediate Similarity NPD1548 Phase 1
0.6992 Remote Similarity NPD2233 Approved
0.6992 Remote Similarity NPD2232 Approved
0.6992 Remote Similarity NPD2230 Approved
0.6977 Remote Similarity NPD4060 Phase 1
0.6967 Remote Similarity NPD3847 Discontinued
0.6963 Remote Similarity NPD5241 Discontinued
0.6963 Remote Similarity NPD5307 Clinical (unspecified phase)
0.696 Remote Similarity NPD1820 Approved
0.696 Remote Similarity NPD1818 Approved
0.696 Remote Similarity NPD1819 Approved
0.696 Remote Similarity NPD1817 Approved
0.696 Remote Similarity NPD987 Approved
0.6949 Remote Similarity NPD595 Approved
0.6949 Remote Similarity NPD593 Approved
0.6942 Remote Similarity NPD6830 Clinical (unspecified phase)
0.6935 Remote Similarity NPD4359 Approved
0.6935 Remote Similarity NPD3676 Clinical (unspecified phase)
0.6912 Remote Similarity NPD7124 Phase 2
0.6911 Remote Similarity NPD1611 Approved
0.6911 Remote Similarity NPD1610 Phase 2
0.6899 Remote Similarity NPD3531 Approved
0.6899 Remote Similarity NPD3530 Approved
0.6899 Remote Similarity NPD3532 Approved
0.6897 Remote Similarity NPD9280 Clinical (unspecified phase)
0.6891 Remote Similarity NPD2557 Approved
0.6885 Remote Similarity NPD2107 Clinical (unspecified phase)
0.688 Remote Similarity NPD8651 Approved
0.688 Remote Similarity NPD1876 Approved
0.6864 Remote Similarity NPD594 Approved
0.6864 Remote Similarity NPD592 Approved
0.6861 Remote Similarity NPD5297 Approved
0.6861 Remote Similarity NPD4357 Discontinued
0.6861 Remote Similarity NPD6143 Clinical (unspecified phase)
0.686 Remote Similarity NPD1894 Discontinued
0.6855 Remote Similarity NPD2231 Phase 2
0.6855 Remote Similarity NPD2235 Phase 2
0.6855 Remote Similarity NPD3972 Approved
0.6855 Remote Similarity NPD1608 Approved
0.6855 Remote Similarity NPD1244 Clinical (unspecified phase)
0.685 Remote Similarity NPD2861 Phase 2
0.6847 Remote Similarity NPD3028 Approved
0.6838 Remote Similarity NPD2219 Phase 1
0.6838 Remote Similarity NPD5084 Clinical (unspecified phase)
0.6822 Remote Similarity NPD1039 Discontinued
0.6815 Remote Similarity NPD5177 Phase 3
0.6814 Remote Similarity NPD9501 Approved
0.6812 Remote Similarity NPD4739 Approved
0.6812 Remote Similarity NPD3688 Clinical (unspecified phase)
0.6812 Remote Similarity NPD1424 Approved
0.6812 Remote Similarity NPD3146 Approved
0.6812 Remote Similarity NPD4584 Approved
0.6812 Remote Similarity NPD4123 Phase 3
0.6812 Remote Similarity NPD1771 Clinical (unspecified phase)
0.6807 Remote Similarity NPD9299 Approved
0.6803 Remote Similarity NPD3445 Approved
0.6803 Remote Similarity NPD3443 Approved
0.6803 Remote Similarity NPD3444 Approved
0.68 Remote Similarity NPD1420 Approved
0.68 Remote Similarity NPD1421 Approved
0.68 Remote Similarity NPD6582 Phase 2
0.68 Remote Similarity NPD6583 Phase 3
0.68 Remote Similarity NPD3685 Discontinued
0.6794 Remote Similarity NPD5735 Approved
0.6794 Remote Similarity NPD1933 Approved
0.6788 Remote Similarity NPD6783 Clinical (unspecified phase)
0.6786 Remote Similarity NPD940 Approved
0.6786 Remote Similarity NPD846 Approved
0.6777 Remote Similarity NPD1103 Approved
0.6777 Remote Similarity NPD1408 Clinical (unspecified phase)
0.6777 Remote Similarity NPD1102 Approved
0.6774 Remote Similarity NPD422 Phase 1
0.6774 Remote Similarity NPD1091 Approved
0.6772 Remote Similarity NPD3691 Phase 2
0.6772 Remote Similarity NPD7905 Discontinued
0.6772 Remote Similarity NPD3690 Phase 2
0.6763 Remote Similarity NPD7527 Clinical (unspecified phase)
0.6763 Remote Similarity NPD5261 Clinical (unspecified phase)
0.6763 Remote Similarity NPD7526 Approved
0.6763 Remote Similarity NPD52 Approved

Structure

External Identifiers

PubChem CID   68126
ChEMBL   CHEMBL273904
ZINC  

Physicochemical Properties

Molecular Weight:  152.08
ALogP:  0.5384
MLogP:  2.23
XLogP:  2.231
# Rotatable Bonds:  5
Polar Surface Area:  18.46
# H-Bond Aceptor:  0
# H-Bond Donor:  0
# Rings:  1
# Heavy Atoms:  11

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
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Biological Activities  
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