Natural Product: NPC115379

Natural Product ID:  NPC115379
Common Name:   1-O-Methylterricolyne
IUPAC Name:   (2S)-1-[4-(methoxymethyl)phenoxy]but-3-yn-2-ol
Synonyms:   1-O-Methylterricolyne
Molecular Formula:   C12H14O3
Standard InCHIKey:  JCJDSZJTMTUHJC-NSHDSACASA-N
Standard InCHI:  InChI=1S/C12H14O3/c1-3-11(13)9-15-12-6-4-10(5-7-12)8-14-2/h1,4-7,11,13H,8-9H2,2H3/t11-/m0/s1
Canonical SMILES:  COCc1ccc(cc1)OC[C@H](C#C)O
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
NPO1743 Neurospora terricola Species Sordariaceae Eukaryota PMID[19795843]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT165 Cell Line HeLa Homo sapiens IC50 = 92600 nM PubChem BioAssay data set
NPT83 Cell Line MCF7 Homo sapiens IC50 = 115700 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 NPC115379 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
0.9717 High Similarity NPC301735
0.9455 High Similarity NPC101503
0.8972 High Similarity NPC251306
0.8962 High Similarity NPC8302
0.8796 High Similarity NPC194034
0.8774 High Similarity NPC305205
0.8727 High Similarity NPC46844
0.8692 High Similarity NPC108875
0.8692 High Similarity NPC38079
0.8679 High Similarity NPC51633
0.8611 High Similarity NPC470393
0.8598 High Similarity NPC192596
0.8584 High Similarity NPC235250
0.8491 Intermediate Similarity NPC100870
0.8421 Intermediate Similarity NPC161696
0.8403 Intermediate Similarity NPC71090
0.8393 Intermediate Similarity NPC88868
0.8393 Intermediate Similarity NPC231251
0.8393 Intermediate Similarity NPC25067
0.839 Intermediate Similarity NPC469412
0.839 Intermediate Similarity NPC269242
0.839 Intermediate Similarity NPC198734
0.8378 Intermediate Similarity NPC291837
0.8319 Intermediate Similarity NPC55300
0.8305 Intermediate Similarity NPC60589
0.8305 Intermediate Similarity NPC469708
0.8291 Intermediate Similarity NPC255675
0.8276 Intermediate Similarity NPC221049
0.8273 Intermediate Similarity NPC238115
0.8264 Intermediate Similarity NPC109822
0.8264 Intermediate Similarity NPC94276
0.8246 Intermediate Similarity NPC165646
0.824 Intermediate Similarity NPC104854
0.822 Intermediate Similarity NPC135961
0.822 Intermediate Similarity NPC181969
0.822 Intermediate Similarity NPC320987
0.8197 Intermediate Similarity NPC194519
0.8173 Intermediate Similarity NPC318429
0.8167 Intermediate Similarity NPC470804
0.8158 Intermediate Similarity NPC266932
0.8151 Intermediate Similarity NPC35071
0.8151 Intermediate Similarity NPC177475
0.8151 Intermediate Similarity NPC148615
0.8148 Intermediate Similarity NPC471576
0.813 Intermediate Similarity NPC58607
0.813 Intermediate Similarity NPC178284
0.813 Intermediate Similarity NPC191037
0.8125 Intermediate Similarity NPC227894
0.8125 Intermediate Similarity NPC258171
0.8115 Intermediate Similarity NPC293701
0.8115 Intermediate Similarity NPC48990
0.8115 Intermediate Similarity NPC114901
0.8108 Intermediate Similarity NPC473855
0.8099 Intermediate Similarity NPC209567
0.8099 Intermediate Similarity NPC476142
0.8095 Intermediate Similarity NPC321956
0.8083 Intermediate Similarity NPC475529
0.8083 Intermediate Similarity NPC199023
0.8083 Intermediate Similarity NPC473875
0.8077 Intermediate Similarity NPC8002
0.8077 Intermediate Similarity NPC259134
0.8077 Intermediate Similarity NPC99886
0.8077 Intermediate Similarity NPC177844
0.807 Intermediate Similarity NPC106141
0.807 Intermediate Similarity NPC137685
0.8067 Intermediate Similarity NPC163036
0.8065 Intermediate Similarity NPC319625
0.8065 Intermediate Similarity NPC147821
0.8065 Intermediate Similarity NPC41706
0.8065 Intermediate Similarity NPC474119
0.8065 Intermediate Similarity NPC183181
0.8065 Intermediate Similarity NPC163332
0.8065 Intermediate Similarity NPC111247
0.8065 Intermediate Similarity NPC292056
0.8065 Intermediate Similarity NPC118787
0.8051 Intermediate Similarity NPC142042
0.8049 Intermediate Similarity NPC207179
0.8049 Intermediate Similarity NPC167571
0.8049 Intermediate Similarity NPC278552
0.8018 Intermediate Similarity NPC283546
0.8017 Intermediate Similarity NPC226712
0.8 Intermediate Similarity NPC71853
0.8 Intermediate Similarity NPC139617
0.8 Intermediate Similarity NPC78918
0.7982 Intermediate Similarity NPC474272
0.7967 Intermediate Similarity NPC287429
0.7966 Intermediate Similarity NPC290470
0.7966 Intermediate Similarity NPC154256
0.7946 Intermediate Similarity NPC128730
0.7937 Intermediate Similarity NPC5851
0.7937 Intermediate Similarity NPC190629
0.7937 Intermediate Similarity NPC270849
0.7937 Intermediate Similarity NPC210623
0.7937 Intermediate Similarity NPC166040
0.7937 Intermediate Similarity NPC273295
0.7937 Intermediate Similarity NPC26653
0.7937 Intermediate Similarity NPC470258
0.7937 Intermediate Similarity NPC285339
0.7937 Intermediate Similarity NPC226788
0.7937 Intermediate Similarity NPC222004
0.7937 Intermediate Similarity NPC202582
0.7937 Intermediate Similarity NPC3439
0.7937 Intermediate Similarity NPC218856
0.7937 Intermediate Similarity NPC86030
0.7934 Intermediate Similarity NPC267064
0.792 Intermediate Similarity NPC198798
0.7909 Intermediate Similarity NPC107101
0.7899 Intermediate Similarity NPC164386
0.789 Intermediate Similarity NPC95755
0.7886 Intermediate Similarity NPC471693
0.7876 Intermediate Similarity NPC176971
0.7874 Intermediate Similarity NPC472024
0.7874 Intermediate Similarity NPC472338
0.7874 Intermediate Similarity NPC474491
0.7874 Intermediate Similarity NPC80600
0.787 Intermediate Similarity NPC313650
0.7869 Intermediate Similarity NPC290451
0.7869 Intermediate Similarity NPC127389
0.7869 Intermediate Similarity NPC476343
0.7857 Intermediate Similarity NPC302378
0.7857 Intermediate Similarity NPC222572
0.7857 Intermediate Similarity NPC87224
0.7857 Intermediate Similarity NPC292792
0.7857 Intermediate Similarity NPC72529
0.7851 Intermediate Similarity NPC93398
0.7851 Intermediate Similarity NPC258979
0.7851 Intermediate Similarity NPC229401
0.7851 Intermediate Similarity NPC8283
0.7845 Intermediate Similarity NPC257124
0.7845 Intermediate Similarity NPC156840
0.7845 Intermediate Similarity NPC8547
0.7845 Intermediate Similarity NPC173746
0.7838 Intermediate Similarity NPC310905
0.7838 Intermediate Similarity NPC12714
0.7838 Intermediate Similarity NPC307425
0.7833 Intermediate Similarity NPC74821
0.7833 Intermediate Similarity NPC63083
0.7826 Intermediate Similarity NPC36108
0.7826 Intermediate Similarity NPC7097
0.7826 Intermediate Similarity NPC246358
0.7826 Intermediate Similarity NPC233731
0.7823 Intermediate Similarity NPC74478
0.7815 Intermediate Similarity NPC175771
0.7815 Intermediate Similarity NPC301651
0.7815 Intermediate Similarity NPC473556
0.7812 Intermediate Similarity NPC472597
0.7812 Intermediate Similarity NPC30043
0.7812 Intermediate Similarity NPC469625
0.7812 Intermediate Similarity NPC29734
0.7812 Intermediate Similarity NPC103799
0.7812 Intermediate Similarity NPC469613
0.7807 Intermediate Similarity NPC157473
0.7807 Intermediate Similarity NPC151530
0.7805 Intermediate Similarity NPC100099
0.7805 Intermediate Similarity NPC150026
0.7805 Intermediate Similarity NPC36016
0.7805 Intermediate Similarity NPC261661
0.7795 Intermediate Similarity NPC295970
0.7795 Intermediate Similarity NPC248355
0.7778 Intermediate Similarity NPC471581
0.7769 Intermediate Similarity NPC172253
0.7769 Intermediate Similarity NPC24474
0.7769 Intermediate Similarity NPC311595
0.7769 Intermediate Similarity NPC59561
0.7769 Intermediate Similarity NPC295259
0.7769 Intermediate Similarity NPC20674
0.7768 Intermediate Similarity NPC179686
0.776 Intermediate Similarity NPC320242
0.776 Intermediate Similarity NPC148627
0.776 Intermediate Similarity NPC470510
0.776 Intermediate Similarity NPC81641
0.7752 Intermediate Similarity NPC35932
0.7752 Intermediate Similarity NPC16208
0.7752 Intermediate Similarity NPC160991
0.7752 Intermediate Similarity NPC7903
0.7752 Intermediate Similarity NPC184447
0.775 Intermediate Similarity NPC259638
0.7748 Intermediate Similarity NPC13755
0.7742 Intermediate Similarity NPC279379
0.7742 Intermediate Similarity NPC165375
0.7742 Intermediate Similarity NPC76465
0.7742 Intermediate Similarity NPC220598
0.7742 Intermediate Similarity NPC38761
0.7734 Intermediate Similarity NPC113098
0.7734 Intermediate Similarity NPC469614
0.7734 Intermediate Similarity NPC469612
0.7727 Intermediate Similarity NPC175298
0.7724 Intermediate Similarity NPC97432
0.7724 Intermediate Similarity NPC49341
0.7724 Intermediate Similarity NPC190454
0.7719 Intermediate Similarity NPC113457
0.7717 Intermediate Similarity NPC245826
0.7717 Intermediate Similarity NPC252307
0.7717 Intermediate Similarity NPC474178
0.7717 Intermediate Similarity NPC470084
0.7712 Intermediate Similarity NPC303522
0.7712 Intermediate Similarity NPC204120
0.7699 Intermediate Similarity NPC12987
0.7699 Intermediate Similarity NPC474603
0.7699 Intermediate Similarity NPC2518

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC115379 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
0.8889 High Similarity NPD2684 Approved
0.8796 High Similarity NPD290 Approved
0.8571 High Similarity NPD7843 Approved
0.8348 Intermediate Similarity NPD7157 Approved
0.8173 Intermediate Similarity NPD9365 Approved
0.8017 Intermediate Similarity NPD1091 Approved
0.7937 Intermediate Similarity NPD3180 Approved
0.7937 Intermediate Similarity NPD3179 Approved
0.7931 Intermediate Similarity NPD821 Approved
0.7876 Intermediate Similarity NPD968 Approved
0.7851 Intermediate Similarity NPD5846 Approved
0.7851 Intermediate Similarity NPD6516 Phase 2
0.7845 Intermediate Similarity NPD228 Approved
0.7838 Intermediate Similarity NPD291 Approved
0.7833 Intermediate Similarity NPD1548 Phase 1
0.7823 Intermediate Similarity NPD8651 Approved
0.7807 Intermediate Similarity NPD1358 Approved
0.776 Intermediate Similarity NPD1820 Approved
0.776 Intermediate Similarity NPD1819 Approved
0.776 Intermediate Similarity NPD1817 Approved
0.776 Intermediate Similarity NPD1818 Approved
0.7615 Intermediate Similarity NPD1613 Approved
0.7615 Intermediate Similarity NPD1612 Clinical (unspecified phase)
0.7581 Intermediate Similarity NPD1610 Phase 2
0.7565 Intermediate Similarity NPD3134 Approved
0.7563 Intermediate Similarity NPD1241 Discontinued
0.7519 Intermediate Similarity NPD3164 Approved
0.7519 Intermediate Similarity NPD3167 Approved
0.7519 Intermediate Similarity NPD3027 Phase 3
0.7519 Intermediate Similarity NPD3165 Approved
0.7519 Intermediate Similarity NPD3166 Approved
0.748 Intermediate Similarity NPD1794 Approved
0.748 Intermediate Similarity NPD1357 Approved
0.746 Intermediate Similarity NPD3685 Discontinued
0.7444 Intermediate Similarity NPD4538 Approved
0.7444 Intermediate Similarity NPD4536 Approved
0.7444 Intermediate Similarity NPD4537 Clinical (unspecified phase)
0.744 Intermediate Similarity NPD422 Phase 1
0.7419 Intermediate Similarity NPD1778 Approved
0.7405 Intermediate Similarity NPD1423 Approved
0.7391 Intermediate Similarity NPD9501 Approved
0.7373 Intermediate Similarity NPD556 Approved
0.7364 Intermediate Similarity NPD2861 Phase 2
0.735 Intermediate Similarity NPD9552 Approved
0.7333 Intermediate Similarity NPD5535 Approved
0.7328 Intermediate Similarity NPD6798 Discontinued
0.7308 Intermediate Similarity NPD1529 Clinical (unspecified phase)
0.7308 Intermediate Similarity NPD4908 Phase 1
0.7302 Intermediate Similarity NPD3705 Approved
0.7299 Intermediate Similarity NPD1652 Phase 2
0.7293 Intermediate Similarity NPD4340 Discontinued
0.7293 Intermediate Similarity NPD5735 Approved
0.7273 Intermediate Similarity NPD5283 Phase 1
0.7273 Intermediate Similarity NPD4062 Phase 3
0.7273 Intermediate Similarity NPD6233 Phase 2
0.7259 Intermediate Similarity NPD5588 Approved
0.7259 Intermediate Similarity NPD5960 Phase 3
0.7258 Intermediate Similarity NPD1182 Approved
0.7258 Intermediate Similarity NPD1894 Discontinued
0.7246 Intermediate Similarity NPD4628 Phase 3
0.7239 Intermediate Similarity NPD6353 Approved
0.7236 Intermediate Similarity NPD3596 Phase 2
0.7231 Intermediate Similarity NPD1530 Clinical (unspecified phase)
0.7227 Intermediate Similarity NPD5451 Approved
0.7218 Intermediate Similarity NPD5837 Clinical (unspecified phase)
0.7218 Intermediate Similarity NPD1558 Phase 1
0.7209 Intermediate Similarity NPD987 Approved
0.7197 Intermediate Similarity NPD4907 Clinical (unspecified phase)
0.7197 Intermediate Similarity NPD6859 Clinical (unspecified phase)
0.7188 Intermediate Similarity NPD6582 Phase 2
0.7188 Intermediate Similarity NPD6583 Phase 3
0.7179 Intermediate Similarity NPD9697 Approved
0.7174 Intermediate Similarity NPD5698 Clinical (unspecified phase)
0.7165 Intermediate Similarity NPD776 Approved
0.7164 Intermediate Similarity NPD6355 Discontinued
0.7154 Intermediate Similarity NPD3691 Phase 2
0.7154 Intermediate Similarity NPD6671 Approved
0.7154 Intermediate Similarity NPD3690 Phase 2
0.7143 Intermediate Similarity NPD3162 Approved
0.7143 Intermediate Similarity NPD1726 Clinical (unspecified phase)
0.7143 Intermediate Similarity NPD3163 Approved
0.7143 Intermediate Similarity NPD9296 Approved
0.7143 Intermediate Similarity NPD5058 Phase 3
0.712 Intermediate Similarity NPD9545 Approved
0.712 Intermediate Similarity NPD6581 Approved
0.712 Intermediate Similarity NPD6580 Approved
0.7111 Intermediate Similarity NPD3054 Approved
0.7111 Intermediate Similarity NPD3052 Approved
0.7109 Intermediate Similarity NPD1608 Approved
0.7109 Intermediate Similarity NPD2235 Phase 2
0.7109 Intermediate Similarity NPD2231 Phase 2
0.7103 Intermediate Similarity NPD111 Approved
0.709 Intermediate Similarity NPD4060 Phase 1
0.709 Intermediate Similarity NPD3597 Clinical (unspecified phase)
0.7087 Intermediate Similarity NPD3496 Discontinued
0.708 Intermediate Similarity NPD2240 Approved
0.708 Intermediate Similarity NPD2239 Approved
0.7071 Intermediate Similarity NPD2677 Approved
0.7063 Intermediate Similarity NPD6830 Clinical (unspecified phase)
0.7054 Intermediate Similarity NPD5327 Phase 3
0.7054 Intermediate Similarity NPD2982 Phase 2
0.7054 Intermediate Similarity NPD2983 Phase 2
0.7029 Intermediate Similarity NPD5763 Approved
0.7029 Intermediate Similarity NPD6005 Phase 3
0.7029 Intermediate Similarity NPD5762 Approved
0.7029 Intermediate Similarity NPD6003 Clinical (unspecified phase)
0.7029 Intermediate Similarity NPD6006 Clinical (unspecified phase)
0.7029 Intermediate Similarity NPD6004 Phase 3
0.7029 Intermediate Similarity NPD1375 Discontinued
0.7029 Intermediate Similarity NPD6002 Phase 3
0.7023 Intermediate Similarity NPD4624 Approved
0.7023 Intermediate Similarity NPD5647 Approved
0.7023 Intermediate Similarity NPD6584 Phase 3
0.7016 Intermediate Similarity NPD2557 Approved
0.7008 Intermediate Similarity NPD17 Approved
0.7007 Intermediate Similarity NPD3152 Clinical (unspecified phase)
0.7 Intermediate Similarity NPD9295 Approved
0.6992 Remote Similarity NPD592 Approved
0.6992 Remote Similarity NPD594 Approved
0.6992 Remote Similarity NPD7095 Approved
0.6991 Remote Similarity NPD2933 Approved
0.6991 Remote Similarity NPD2934 Approved
0.6985 Remote Similarity NPD6653 Approved
0.6978 Remote Similarity NPD2424 Discontinued
0.6977 Remote Similarity NPD2981 Phase 2
0.6977 Remote Similarity NPD1840 Phase 2
0.697 Remote Similarity NPD3018 Phase 2
0.6963 Remote Similarity NPD4140 Approved
0.6957 Remote Similarity NPD3175 Clinical (unspecified phase)
0.6942 Remote Similarity NPD9380 Clinical (unspecified phase)
0.694 Remote Similarity NPD6410 Clinical (unspecified phase)
0.694 Remote Similarity NPD1048 Approved
0.6934 Remote Similarity NPD7097 Phase 1
0.693 Remote Similarity NPD2859 Approved
0.693 Remote Similarity NPD2860 Approved
0.6929 Remote Similarity NPD4162 Approved
0.6929 Remote Similarity NPD5691 Approved
0.6929 Remote Similarity NPD5585 Approved
0.6929 Remote Similarity NPD4237 Approved
0.6929 Remote Similarity NPD4236 Phase 3
0.6923 Remote Similarity NPD4749 Approved
0.6923 Remote Similarity NPD940 Approved
0.6923 Remote Similarity NPD2428 Approved
0.6923 Remote Similarity NPD3536 Discontinued
0.6923 Remote Similarity NPD4379 Clinical (unspecified phase)
0.6923 Remote Similarity NPD2429 Approved
0.6923 Remote Similarity NPD846 Approved
0.6917 Remote Similarity NPD5752 Clinical (unspecified phase)
0.6912 Remote Similarity NPD5124 Phase 1
0.6912 Remote Similarity NPD5123 Clinical (unspecified phase)
0.6905 Remote Similarity NPD5536 Phase 2
0.6899 Remote Similarity NPD1535 Discovery
0.6894 Remote Similarity NPD558 Phase 2
0.6884 Remote Similarity NPD2154 Approved
0.6884 Remote Similarity NPD7033 Discontinued
0.6884 Remote Similarity NPD2156 Approved
0.6884 Remote Similarity NPD2155 Approved
0.688 Remote Similarity NPD191 Approved
0.6879 Remote Similarity NPD4535 Phase 3
0.6875 Remote Similarity NPD2667 Approved
0.6875 Remote Similarity NPD2554 Approved
0.6875 Remote Similarity NPD4626 Approved
0.6875 Remote Similarity NPD2556 Approved
0.6875 Remote Similarity NPD2668 Approved
0.6866 Remote Similarity NPD6179 Discontinued
0.6866 Remote Similarity NPD5163 Phase 2
0.6857 Remote Similarity NPD4534 Discontinued
0.6853 Remote Similarity NPD6799 Approved
0.6853 Remote Similarity NPD1774 Approved
0.6846 Remote Similarity NPD1481 Phase 2
0.6842 Remote Similarity NPD1432 Clinical (unspecified phase)
0.6842 Remote Similarity NPD4993 Discontinued
0.6842 Remote Similarity NPD454 Approved
0.6842 Remote Similarity NPD9494 Approved
0.6838 Remote Similarity NPD3619 Clinical (unspecified phase)
0.6838 Remote Similarity NPD3620 Phase 2
0.6835 Remote Similarity NPD2161 Phase 2
0.6822 Remote Similarity NPD3847 Discontinued
0.6822 Remote Similarity NPD3294 Phase 2
0.6818 Remote Similarity NPD6362 Approved
0.6818 Remote Similarity NPD3567 Approved
0.6818 Remote Similarity NPD2082 Clinical (unspecified phase)
0.6818 Remote Similarity NPD3568 Approved
0.6815 Remote Similarity NPD3056 Clinical (unspecified phase)
0.6797 Remote Similarity NPD3445 Approved
0.6797 Remote Similarity NPD3049 Approved
0.6797 Remote Similarity NPD6382 Discontinued
0.6797 Remote Similarity NPD3444 Approved
0.6797 Remote Similarity NPD1798 Approved
0.6797 Remote Similarity NPD1797 Approved
0.6797 Remote Similarity NPD3443 Approved
0.6794 Remote Similarity NPD6542 Approved
0.6794 Remote Similarity NPD6543 Approved
0.6794 Remote Similarity NPD6540 Phase 3
0.6794 Remote Similarity NPD6539 Approved
0.6791 Remote Similarity NPD1008 Clinical (unspecified phase)
0.6786 Remote Similarity NPD1552 Clinical (unspecified phase)
0.6786 Remote Similarity NPD1550 Clinical (unspecified phase)
0.6781 Remote Similarity NPD3686 Approved
0.6781 Remote Similarity NPD3687 Approved

Structure

External Identifiers

PubChem CID   45102790
ChEMBL   CHEMBL1078080
ZINC  

Physicochemical Properties

Molecular Weight:  206.09
ALogP:  0.0715
MLogP:  2.45
XLogP:  1.513
# Rotatable Bonds:  7
Polar Surface Area:  38.69
# H-Bond Aceptor:  2
# H-Bond Donor:  1
# Rings:  1
# Heavy Atoms:  15

Download Data

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