Natural Product: NPC328485

Natural Product ID:  NPC328485
Common Name:   8-Methoxy-9-O-Isobutyrylthymol
IUPAC Name:   [2-(2-hydroxy-4-methylphenyl)-2-methoxypropyl] 2-methylpropanoate
Synonyms:  
Molecular Formula:   C15H22O4
Standard InCHIKey:  JUQOFHFHZAKXEM-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C15H22O4/c1-10(2)14(17)19-9-15(4,18-5)12-7-6-11(3)8-13(12)16/h6-8,10,16H,9H2,1-5H3
Canonical SMILES:  COC(c1ccc(cc1O)C)(COC(=O)C(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
NPO21343 Eupatorium fortunei Species Asteraceae Eukaryota TCM_Taiwan*
NPO6414 Eupatorium cannabinum Species Asteraceae Eukaryota Aerial parts PMID[21391659]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified IC50 = 8190 nM 21391659
NPT2 Others Unspecified Inhibition = 30 % 21391659

  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 NPC328485 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
0.9569 High Similarity NPC325301
0.9561 High Similarity NPC160235
0.9402 High Similarity NPC327070
0.9286 High Similarity NPC26615
0.9204 High Similarity NPC190212
0.8957 High Similarity NPC41851
0.8947 High Similarity NPC228452
0.8814 High Similarity NPC206205
0.8739 High Similarity NPC472593
0.8699 High Similarity NPC170749
0.8673 High Similarity NPC66834
0.8594 High Similarity NPC472591
0.856 High Similarity NPC66331
0.856 High Similarity NPC257947
0.8527 High Similarity NPC211164
0.848 Intermediate Similarity NPC329272
0.8468 Intermediate Similarity NPC117794
0.8455 Intermediate Similarity NPC477151
0.8455 Intermediate Similarity NPC132518
0.8407 Intermediate Similarity NPC475225
0.8403 Intermediate Similarity NPC232165
0.84 Intermediate Similarity NPC472592
0.8387 Intermediate Similarity NPC261992
0.8374 Intermediate Similarity NPC25168
0.8333 Intermediate Similarity NPC123559
0.832 Intermediate Similarity NPC469568
0.8319 Intermediate Similarity NPC471228
0.8319 Intermediate Similarity NPC235762
0.8306 Intermediate Similarity NPC188997
0.8304 Intermediate Similarity NPC72729
0.8293 Intermediate Similarity NPC165197
0.8293 Intermediate Similarity NPC322569
0.8279 Intermediate Similarity NPC38181
0.8279 Intermediate Similarity NPC20230
0.8246 Intermediate Similarity NPC130817
0.824 Intermediate Similarity NPC477152
0.816 Intermediate Similarity NPC302211
0.816 Intermediate Similarity NPC297193
0.8151 Intermediate Similarity NPC280760
0.8142 Intermediate Similarity NPC174911
0.813 Intermediate Similarity NPC98748
0.813 Intermediate Similarity NPC121866
0.8125 Intermediate Similarity NPC79241
0.8125 Intermediate Similarity NPC6597
0.812 Intermediate Similarity NPC169450
0.8115 Intermediate Similarity NPC320864
0.8049 Intermediate Similarity NPC329980
0.8045 Intermediate Similarity NPC71108
0.8045 Intermediate Similarity NPC29317
0.8045 Intermediate Similarity NPC267539
0.8045 Intermediate Similarity NPC254832
0.8045 Intermediate Similarity NPC204257
0.8045 Intermediate Similarity NPC229638
0.8045 Intermediate Similarity NPC176102
0.8036 Intermediate Similarity NPC259512
0.8036 Intermediate Similarity NPC312132
0.8031 Intermediate Similarity NPC10154
0.8031 Intermediate Similarity NPC474237
0.8031 Intermediate Similarity NPC265413
0.8017 Intermediate Similarity NPC197513
0.8016 Intermediate Similarity NPC478058
0.8015 Intermediate Similarity NPC7012
0.8 Intermediate Similarity NPC302371
0.7984 Intermediate Similarity NPC151197
0.7967 Intermediate Similarity NPC325295
0.7967 Intermediate Similarity NPC160199
0.7967 Intermediate Similarity NPC76308
0.7953 Intermediate Similarity NPC248786
0.7951 Intermediate Similarity NPC474967
0.7949 Intermediate Similarity NPC53740
0.7926 Intermediate Similarity NPC476171
0.7923 Intermediate Similarity NPC81261
0.792 Intermediate Similarity NPC478121
0.792 Intermediate Similarity NPC72977
0.7917 Intermediate Similarity NPC275627
0.7917 Intermediate Similarity NPC54373
0.7917 Intermediate Similarity NPC228609
0.7913 Intermediate Similarity NPC94343
0.7903 Intermediate Similarity NPC283616
0.7903 Intermediate Similarity NPC86198
0.7903 Intermediate Similarity NPC309434
0.7903 Intermediate Similarity NPC203124
0.7899 Intermediate Similarity NPC473524
0.7899 Intermediate Similarity NPC471954
0.7899 Intermediate Similarity NPC75272
0.7895 Intermediate Similarity NPC171843
0.7895 Intermediate Similarity NPC157478
0.7895 Intermediate Similarity NPC289572
0.7895 Intermediate Similarity NPC295406
0.7895 Intermediate Similarity NPC185777
0.7895 Intermediate Similarity NPC200422
0.7895 Intermediate Similarity NPC299762
0.7895 Intermediate Similarity NPC33675
0.7891 Intermediate Similarity NPC474532
0.7881 Intermediate Similarity NPC474352
0.7881 Intermediate Similarity NPC233320
0.7879 Intermediate Similarity NPC472590
0.7879 Intermediate Similarity NPC191395
0.7874 Intermediate Similarity NPC77789
0.7874 Intermediate Similarity NPC121168
0.7874 Intermediate Similarity NPC18128
0.7869 Intermediate Similarity NPC261453
0.7869 Intermediate Similarity NPC328593
0.7869 Intermediate Similarity NPC33749
0.7863 Intermediate Similarity NPC131684
0.7863 Intermediate Similarity NPC47284
0.7857 Intermediate Similarity NPC96423
0.7852 Intermediate Similarity NPC115861
0.7852 Intermediate Similarity NPC471988
0.7852 Intermediate Similarity NPC126101
0.7846 Intermediate Similarity NPC469386
0.7845 Intermediate Similarity NPC24327
0.7845 Intermediate Similarity NPC12870
0.784 Intermediate Similarity NPC109371
0.784 Intermediate Similarity NPC90522
0.784 Intermediate Similarity NPC70084
0.784 Intermediate Similarity NPC51341
0.784 Intermediate Similarity NPC328459
0.784 Intermediate Similarity NPC470214
0.784 Intermediate Similarity NPC471449
0.784 Intermediate Similarity NPC470215
0.7836 Intermediate Similarity NPC67247
0.7833 Intermediate Similarity NPC132720
0.7833 Intermediate Similarity NPC471535
0.7833 Intermediate Similarity NPC63345
0.7829 Intermediate Similarity NPC476254
0.7829 Intermediate Similarity NPC280767
0.7829 Intermediate Similarity NPC131397
0.7829 Intermediate Similarity NPC33654
0.7829 Intermediate Similarity NPC287473
0.7826 Intermediate Similarity NPC469564
0.7826 Intermediate Similarity NPC130485
0.7823 Intermediate Similarity NPC200988
0.7823 Intermediate Similarity NPC145023
0.7823 Intermediate Similarity NPC610
0.7823 Intermediate Similarity NPC175799
0.782 Intermediate Similarity NPC476389
0.7815 Intermediate Similarity NPC241549
0.781 Intermediate Similarity NPC147379
0.7807 Intermediate Similarity NPC474073
0.7805 Intermediate Similarity NPC474486
0.7805 Intermediate Similarity NPC233669
0.7797 Intermediate Similarity NPC30416
0.7797 Intermediate Similarity NPC310456
0.7795 Intermediate Similarity NPC70752
0.7794 Intermediate Similarity NPC281780
0.7787 Intermediate Similarity NPC95381
0.7787 Intermediate Similarity NPC261343
0.7787 Intermediate Similarity NPC319803
0.7787 Intermediate Similarity NPC264558
0.7786 Intermediate Similarity NPC211179
0.7786 Intermediate Similarity NPC176590
0.7786 Intermediate Similarity NPC38604
0.7778 Intermediate Similarity NPC252095
0.7778 Intermediate Similarity NPC14177
0.7778 Intermediate Similarity NPC113295
0.7778 Intermediate Similarity NPC227458
0.7778 Intermediate Similarity NPC27407
0.7778 Intermediate Similarity NPC142027
0.7778 Intermediate Similarity NPC93831
0.7778 Intermediate Similarity NPC323810
0.7778 Intermediate Similarity NPC470990
0.7778 Intermediate Similarity NPC475011
0.7778 Intermediate Similarity NPC193193
0.7778 Intermediate Similarity NPC31314
0.7778 Intermediate Similarity NPC218879
0.7778 Intermediate Similarity NPC244513
0.7769 Intermediate Similarity NPC245060
0.7769 Intermediate Similarity NPC224527
0.7761 Intermediate Similarity NPC43627
0.776 Intermediate Similarity NPC94637
0.776 Intermediate Similarity NPC190514
0.776 Intermediate Similarity NPC48781
0.776 Intermediate Similarity NPC63010
0.776 Intermediate Similarity NPC9592
0.7759 Intermediate Similarity NPC80800
0.7759 Intermediate Similarity NPC477685
0.7759 Intermediate Similarity NPC252105
0.7752 Intermediate Similarity NPC265910
0.7752 Intermediate Similarity NPC20443
0.7752 Intermediate Similarity NPC146886
0.7752 Intermediate Similarity NPC91475
0.7752 Intermediate Similarity NPC60517
0.775 Intermediate Similarity NPC186385
0.775 Intermediate Similarity NPC299568
0.775 Intermediate Similarity NPC98392
0.7744 Intermediate Similarity NPC258073
0.7742 Intermediate Similarity NPC290470
0.7742 Intermediate Similarity NPC154256
0.7742 Intermediate Similarity NPC281277
0.7737 Intermediate Similarity NPC132723
0.7737 Intermediate Similarity NPC126739
0.7737 Intermediate Similarity NPC76032
0.7737 Intermediate Similarity NPC197666
0.7734 Intermediate Similarity NPC469927
0.7734 Intermediate Similarity NPC46634
0.7731 Intermediate Similarity NPC158253
0.7731 Intermediate Similarity NPC232523
0.7731 Intermediate Similarity NPC204901
0.7727 Intermediate Similarity NPC472796

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC328485 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
0.8036 Intermediate Similarity NPD288 Approved
0.7955 Intermediate Similarity NPD4060 Phase 1
0.7946 Intermediate Similarity NPD844 Approved
0.792 Intermediate Similarity NPD4626 Approved
0.792 Intermediate Similarity NPD1778 Approved
0.7857 Intermediate Similarity NPD3496 Discontinued
0.784 Intermediate Similarity NPD5691 Approved
0.775 Intermediate Similarity NPD4750 Phase 3
0.7704 Intermediate Similarity NPD6653 Approved
0.7674 Intermediate Similarity NPD4749 Approved
0.7672 Intermediate Similarity NPD289 Clinical (unspecified phase)
0.7661 Intermediate Similarity NPD4198 Discontinued
0.7661 Intermediate Similarity NPD6671 Approved
0.76 Intermediate Similarity NPD9493 Approved
0.7571 Intermediate Similarity NPD6398 Clinical (unspecified phase)
0.7557 Intermediate Similarity NPD2797 Approved
0.7537 Intermediate Similarity NPD6410 Clinical (unspecified phase)
0.7519 Intermediate Similarity NPD1611 Approved
0.75 Intermediate Similarity NPD6355 Discontinued
0.7482 Intermediate Similarity NPD5762 Approved
0.7482 Intermediate Similarity NPD5763 Approved
0.7481 Intermediate Similarity NPD1283 Approved
0.7463 Intermediate Similarity NPD7095 Approved
0.7456 Intermediate Similarity NPD845 Approved
0.7444 Intermediate Similarity NPD2237 Approved
0.7444 Intermediate Similarity NPD5736 Approved
0.7438 Intermediate Similarity NPD1358 Approved
0.7438 Intermediate Similarity NPD290 Approved
0.7422 Intermediate Similarity NPD5585 Approved
0.7419 Intermediate Similarity NPD7635 Approved
0.741 Intermediate Similarity NPD6032 Approved
0.741 Intermediate Similarity NPD2935 Discontinued
0.7407 Intermediate Similarity NPD3268 Approved
0.7407 Intermediate Similarity NPD7985 Registered
0.7372 Intermediate Similarity NPD447 Suspended
0.7368 Intermediate Similarity NPD6917 Clinical (unspecified phase)
0.7361 Intermediate Similarity NPD7004 Clinical (unspecified phase)
0.7339 Intermediate Similarity NPD228 Approved
0.7333 Intermediate Similarity NPD4625 Phase 3
0.7328 Intermediate Similarity NPD1608 Approved
0.7317 Intermediate Similarity NPD3021 Approved
0.7317 Intermediate Similarity NPD3022 Approved
0.7311 Intermediate Similarity NPD846 Approved
0.7311 Intermediate Similarity NPD940 Approved
0.7299 Intermediate Similarity NPD2979 Phase 3
0.7293 Intermediate Similarity NPD987 Approved
0.7288 Intermediate Similarity NPD3020 Approved
0.7286 Intermediate Similarity NPD6099 Approved
0.7286 Intermediate Similarity NPD6100 Approved
0.7286 Intermediate Similarity NPD2438 Suspended
0.7279 Intermediate Similarity NPD6798 Discontinued
0.7279 Intermediate Similarity NPD411 Approved
0.7279 Intermediate Similarity NPD1048 Approved
0.7273 Intermediate Similarity NPD3600 Clinical (unspecified phase)
0.7266 Intermediate Similarity NPD4978 Clinical (unspecified phase)
0.7266 Intermediate Similarity NPD7097 Phase 1
0.7259 Intermediate Similarity NPD4908 Phase 1
0.7252 Intermediate Similarity NPD1091 Approved
0.7252 Intermediate Similarity NPD1281 Approved
0.7252 Intermediate Similarity NPD422 Phase 1
0.7252 Intermediate Similarity NPD1610 Phase 2
0.7246 Intermediate Similarity NPD230 Phase 1
0.7244 Intermediate Similarity NPD7157 Approved
0.7241 Intermediate Similarity NPD1432 Clinical (unspecified phase)
0.7236 Intermediate Similarity NPD2684 Approved
0.7234 Intermediate Similarity NPD6005 Phase 3
0.7234 Intermediate Similarity NPD6004 Phase 3
0.7234 Intermediate Similarity NPD6003 Clinical (unspecified phase)
0.7234 Intermediate Similarity NPD6006 Clinical (unspecified phase)
0.7234 Intermediate Similarity NPD6002 Phase 3
0.7226 Intermediate Similarity NPD6663 Approved
0.7222 Intermediate Similarity NPD5283 Phase 1
0.7222 Intermediate Similarity NPD1398 Phase 1
0.7218 Intermediate Similarity NPD6696 Suspended
0.7214 Intermediate Similarity NPD4308 Phase 3
0.7213 Intermediate Similarity NPD3134 Approved
0.7209 Intermediate Similarity NPD9545 Approved
0.7206 Intermediate Similarity NPD3027 Phase 3
0.7203 Intermediate Similarity NPD8166 Discontinued
0.7203 Intermediate Similarity NPD4110 Phase 3
0.7203 Intermediate Similarity NPD4109 Clinical (unspecified phase)
0.7197 Intermediate Similarity NPD2230 Approved
0.7197 Intermediate Similarity NPD9717 Approved
0.7197 Intermediate Similarity NPD2232 Approved
0.7197 Intermediate Similarity NPD2233 Approved
0.7188 Intermediate Similarity NPD7340 Approved
0.7185 Intermediate Similarity NPD2861 Phase 2
0.7183 Intermediate Similarity NPD970 Clinical (unspecified phase)
0.7174 Intermediate Similarity NPD1612 Clinical (unspecified phase)
0.7174 Intermediate Similarity NPD1613 Approved
0.7174 Intermediate Similarity NPD4140 Approved
0.7164 Intermediate Similarity NPD6362 Approved
0.7162 Intermediate Similarity NPD5808 Clinical (unspecified phase)
0.7153 Intermediate Similarity NPD1699 Clinical (unspecified phase)
0.7153 Intermediate Similarity NPD4907 Clinical (unspecified phase)
0.7153 Intermediate Similarity NPD6859 Clinical (unspecified phase)
0.7143 Intermediate Similarity NPD7843 Approved
0.7143 Intermediate Similarity NPD4359 Approved
0.7132 Intermediate Similarity NPD7644 Approved
0.7132 Intermediate Similarity NPD1529 Clinical (unspecified phase)
0.7123 Intermediate Similarity NPD2534 Approved
0.7123 Intermediate Similarity NPD2532 Approved
0.7123 Intermediate Similarity NPD2533 Approved
0.7113 Intermediate Similarity NPD7266 Discontinued
0.7111 Intermediate Similarity NPD5647 Approved
0.7101 Intermediate Similarity NPD6233 Phase 2
0.7099 Intermediate Similarity NPD17 Approved
0.7092 Intermediate Similarity NPD7033 Discontinued
0.7083 Intermediate Similarity NPD4628 Phase 3
0.7077 Intermediate Similarity NPD1759 Phase 1
0.7073 Intermediate Similarity NPD1445 Approved
0.7073 Intermediate Similarity NPD1444 Approved
0.7073 Intermediate Similarity NPD968 Approved
0.7063 Intermediate Similarity NPD2424 Discontinued
0.7059 Intermediate Similarity NPD1530 Clinical (unspecified phase)
0.705 Intermediate Similarity NPD826 Approved
0.705 Intermediate Similarity NPD2203 Discontinued
0.705 Intermediate Similarity NPD825 Approved
0.7045 Intermediate Similarity NPD3847 Discontinued
0.7042 Intermediate Similarity NPD1551 Phase 2
0.7037 Intermediate Similarity NPD3266 Approved
0.7037 Intermediate Similarity NPD1203 Approved
0.7037 Intermediate Similarity NPD3094 Phase 2
0.7037 Intermediate Similarity NPD3267 Approved
0.7034 Intermediate Similarity NPD2860 Approved
0.7034 Intermediate Similarity NPD1809 Phase 2
0.7034 Intermediate Similarity NPD2859 Approved
0.7031 Intermediate Similarity NPD2629 Approved
0.7031 Intermediate Similarity NPD690 Clinical (unspecified phase)
0.7023 Intermediate Similarity NPD1651 Approved
0.702 Intermediate Similarity NPD37 Approved
0.7016 Intermediate Similarity NPD2342 Discontinued
0.7015 Intermediate Similarity NPD4379 Clinical (unspecified phase)
0.7013 Intermediate Similarity NPD6234 Discontinued
0.7008 Intermediate Similarity NPD1138 Approved
0.7008 Intermediate Similarity NPD5535 Approved
0.7007 Intermediate Similarity NPD7446 Clinical (unspecified phase)
0.7 Intermediate Similarity NPD5124 Phase 1
0.7 Intermediate Similarity NPD5123 Clinical (unspecified phase)
0.7 Intermediate Similarity NPD1758 Phase 1
0.6993 Remote Similarity NPD4967 Phase 2
0.6993 Remote Similarity NPD2346 Discontinued
0.6993 Remote Similarity NPD4965 Approved
0.6993 Remote Similarity NPD4966 Approved
0.6992 Remote Similarity NPD1535 Discovery
0.697 Remote Similarity NPD3019 Approved
0.697 Remote Similarity NPD2932 Approved
0.6966 Remote Similarity NPD7982 Clinical (unspecified phase)
0.6963 Remote Similarity NPD3225 Approved
0.696 Remote Similarity NPD9266 Approved
0.696 Remote Similarity NPD74 Approved
0.6959 Remote Similarity NPD2675 Approved
0.6959 Remote Similarity NPD2676 Approved
0.695 Remote Similarity NPD4097 Suspended
0.6949 Remote Similarity NPD2934 Approved
0.6949 Remote Similarity NPD2933 Approved
0.6947 Remote Similarity NPD1548 Phase 1
0.6947 Remote Similarity NPD3091 Approved
0.694 Remote Similarity NPD1481 Phase 2
0.6934 Remote Similarity NPD1712 Approved
0.6933 Remote Similarity NPD7458 Discontinued
0.6929 Remote Similarity NPD2238 Phase 2
0.6929 Remote Similarity NPD969 Suspended
0.6929 Remote Similarity NPD4307 Phase 2
0.6929 Remote Similarity NPD1137 Approved
0.6929 Remote Similarity NPD1139 Approved
0.6923 Remote Similarity NPD2531 Phase 2
0.6918 Remote Similarity NPD6190 Approved
0.6906 Remote Similarity NPD3764 Approved
0.6905 Remote Similarity NPD1792 Phase 2
0.6897 Remote Similarity NPD5698 Clinical (unspecified phase)
0.6897 Remote Similarity NPD1652 Phase 2
0.6894 Remote Similarity NPD1357 Approved
0.6892 Remote Similarity NPD1578 Phase 2
0.6884 Remote Similarity NPD596 Approved
0.6884 Remote Similarity NPD600 Approved
0.6884 Remote Similarity NPD6832 Phase 2
0.688 Remote Similarity NPD9267 Approved
0.688 Remote Similarity NPD9264 Approved
0.688 Remote Similarity NPD9263 Approved
0.6879 Remote Similarity NPD1899 Clinical (unspecified phase)
0.6879 Remote Similarity NPD6232 Discontinued
0.6867 Remote Similarity NPD2370 Clinical (unspecified phase)
0.6867 Remote Similarity NPD1653 Approved
0.6866 Remote Similarity NPD3092 Approved
0.6866 Remote Similarity NPD3705 Approved
0.6861 Remote Similarity NPD1019 Discontinued
0.6859 Remote Similarity NPD6746 Phase 2
0.6857 Remote Similarity NPD4062 Phase 3
0.6857 Remote Similarity NPD840 Approved
0.6857 Remote Similarity NPD4870 Approved
0.6857 Remote Similarity NPD839 Approved
0.6857 Remote Similarity NPD4248 Discontinued
0.6855 Remote Similarity NPD9697 Approved
0.6855 Remote Similarity NPD7473 Discontinued
0.6853 Remote Similarity NPD2799 Discontinued
0.6849 Remote Similarity NPD7003 Approved
0.6846 Remote Similarity NPD709 Approved
0.6842 Remote Similarity NPD5126 Approved
0.6842 Remote Similarity NPD5125 Phase 3

Structure

External Identifiers

PubChem CID   11065379
ChEMBL   CHEMBL1795995
ZINC  

Physicochemical Properties

Molecular Weight:  266.15
ALogP:  0.9393
MLogP:  2.67
XLogP:  2.897
# Rotatable Bonds:  12
Polar Surface Area:  55.76
# H-Bond Aceptor:  3
# H-Bond Donor:  1
# Rings:  1
# Heavy Atoms:  19

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Biological Activities  
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