Natural Product: NPC98392

Natural Product ID:  NPC98392
Common Name:   Alliodorin
IUPAC Name:   (2E,6E)-8-(2,5-dihydroxyphenyl)-2,6-dimethylocta-2,6-dienal
Synonyms:   Alliodorin
Molecular Formula:   C16H20O3
Standard InCHIKey:  SMWFREPIBWIJGX-YKNDAMCPSA-N
Standard InCHI:  InChI=1S/C16H20O3/c1-12(4-3-5-13(2)11-17)6-7-14-10-15(18)8-9-16(14)19/h5-6,8-11,18-19H,3-4,7H2,1-2H3/b12-6+,13-5+
Canonical SMILES:  O=C/C(=C/CC/C(=C/Cc1cc(O)ccc1O)/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
NPO6865 Cordia fragrantissima Species Cordiaceae Eukaryota Myanmar PMID[18088097]
NPO22854 Cordia globifera Species Cordiaceae Eukaryota PMID[19368377]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT189 Cell Line Vero Chlorocebus aethiops IC50 = 14.1 ug/ml 17877337
NPT3631 Organism Leishmania guyanensis Leishmania guyanensis IC50 = 2 ug/ml 25316316
NPT485 Organism Plasmodium falciparum (isolate K1 / Thailand) Plasmodium falciparum K1 IC50 = 3.1 ug/ml 22545792
NPT3632 Organism Leishmania panamensis Leishmania panamensis IC50 = 1.8 ug/ml 25766629
NPT2 Others Unspecified IC50 = 10.3 ug/ml 25136754
NPT1229 Cell Line Huh-7 Homo sapiens IC50 = 44.8 ug/ml 23164712
NPT88 Organism Mycobacterium tuberculosis Mycobacterium tuberculosis MIC = 12.5 ug/ml 20384296
NPT91 Cell Line KB Homo sapiens IC50 = 12 ug/ml 15332848
NPT639 Cell Line NCI-H187 Homo sapiens IC50 = 2.2 ug/ml 19928832
NPT841 Organism Leishmania major Leishmania major IC50 = 7 ug/ml 23265253
NPT20 Organism Candida albicans Candida albicans IC50 > 20 ug/ml 23734634

  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 NPC98392 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
0.9709 High Similarity NPC471535
0.9167 High Similarity NPC197513
0.9065 High Similarity NPC228609
0.901 High Similarity NPC152097
0.8962 High Similarity NPC68260
0.8962 High Similarity NPC279887
0.8922 High Similarity NPC260775
0.8911 High Similarity NPC283711
0.8899 High Similarity NPC296144
0.8899 High Similarity NPC28784
0.8879 High Similarity NPC282855
0.8879 High Similarity NPC26013
0.8835 High Similarity NPC48730
0.8835 High Similarity NPC70677
0.8835 High Similarity NPC12931
0.8835 High Similarity NPC130756
0.8835 High Similarity NPC129373
0.8835 High Similarity NPC248396
0.8824 High Similarity NPC475078
0.8818 High Similarity NPC474114
0.8818 High Similarity NPC473931
0.8818 High Similarity NPC474050
0.8796 High Similarity NPC208229
0.8762 High Similarity NPC93831
0.8696 High Similarity NPC476165
0.8667 High Similarity NPC108497
0.8654 High Similarity NPC130103
0.8649 High Similarity NPC114918
0.8649 High Similarity NPC41851
0.8614 High Similarity NPC29373
0.8596 High Similarity NPC476020
0.8584 High Similarity NPC269414
0.8571 High Similarity NPC80800
0.8571 High Similarity NPC477685
0.8519 High Similarity NPC474352
0.8505 High Similarity NPC47284
0.8491 Intermediate Similarity NPC235762
0.8491 Intermediate Similarity NPC471228
0.8482 Intermediate Similarity NPC163154
0.8476 Intermediate Similarity NPC174911
0.8475 Intermediate Similarity NPC147896
0.8468 Intermediate Similarity NPC228988
0.8462 Intermediate Similarity NPC474073
0.8462 Intermediate Similarity NPC477151
0.8462 Intermediate Similarity NPC88420
0.8462 Intermediate Similarity NPC132518
0.8447 Intermediate Similarity NPC286006
0.8426 Intermediate Similarity NPC155072
0.8426 Intermediate Similarity NPC53740
0.8411 Intermediate Similarity NPC475225
0.8411 Intermediate Similarity NPC130817
0.8407 Intermediate Similarity NPC240163
0.8364 Intermediate Similarity NPC473524
0.8349 Intermediate Similarity NPC320439
0.8349 Intermediate Similarity NPC233320
0.8333 Intermediate Similarity NPC295202
0.8333 Intermediate Similarity NPC136342
0.8333 Intermediate Similarity NPC227741
0.8333 Intermediate Similarity NPC49647
0.8319 Intermediate Similarity NPC276962
0.8319 Intermediate Similarity NPC190086
0.8318 Intermediate Similarity NPC269212
0.8304 Intermediate Similarity NPC26615
0.8304 Intermediate Similarity NPC302371
0.8269 Intermediate Similarity NPC257182
0.8269 Intermediate Similarity NPC246679
0.8257 Intermediate Similarity NPC469913
0.8257 Intermediate Similarity NPC19149
0.8252 Intermediate Similarity NPC210497
0.8252 Intermediate Similarity NPC94139
0.8252 Intermediate Similarity NPC306884
0.8252 Intermediate Similarity NPC162314
0.8252 Intermediate Similarity NPC147284
0.8252 Intermediate Similarity NPC3358
0.825 Intermediate Similarity NPC131799
0.8241 Intermediate Similarity NPC475580
0.8235 Intermediate Similarity NPC477152
0.8235 Intermediate Similarity NPC192
0.8235 Intermediate Similarity NPC312304
0.823 Intermediate Similarity NPC190212
0.8224 Intermediate Similarity NPC12221
0.8224 Intermediate Similarity NPC94343
0.8218 Intermediate Similarity NPC27974
0.8214 Intermediate Similarity NPC54373
0.819 Intermediate Similarity NPC41567
0.819 Intermediate Similarity NPC206205
0.8182 Intermediate Similarity NPC34715
0.8182 Intermediate Similarity NPC66834
0.8173 Intermediate Similarity NPC245187
0.8167 Intermediate Similarity NPC4012
0.8165 Intermediate Similarity NPC163734
0.8165 Intermediate Similarity NPC303141
0.8165 Intermediate Similarity NPC243677
0.8155 Intermediate Similarity NPC231150
0.8151 Intermediate Similarity NPC325301
0.8151 Intermediate Similarity NPC327070
0.8148 Intermediate Similarity NPC233827
0.8131 Intermediate Similarity NPC72729
0.8131 Intermediate Similarity NPC294741
0.8119 Intermediate Similarity NPC407
0.8119 Intermediate Similarity NPC307235
0.8113 Intermediate Similarity NPC79241
0.8113 Intermediate Similarity NPC6597
0.8103 Intermediate Similarity NPC160199
0.8083 Intermediate Similarity NPC477153
0.8077 Intermediate Similarity NPC181709
0.8073 Intermediate Similarity NPC272029
0.8073 Intermediate Similarity NPC323810
0.8056 Intermediate Similarity NPC252105
0.8053 Intermediate Similarity NPC470770
0.8053 Intermediate Similarity NPC77772
0.8053 Intermediate Similarity NPC266937
0.8053 Intermediate Similarity NPC275627
0.8037 Intermediate Similarity NPC299762
0.8037 Intermediate Similarity NPC33675
0.8037 Intermediate Similarity NPC128723
0.8036 Intermediate Similarity NPC471954
0.8036 Intermediate Similarity NPC75272
0.8034 Intermediate Similarity NPC212743
0.802 Intermediate Similarity NPC155393
0.8019 Intermediate Similarity NPC259512
0.8019 Intermediate Similarity NPC312132
0.8018 Intermediate Similarity NPC303264
0.8017 Intermediate Similarity NPC477453
0.8 Intermediate Similarity NPC471350
0.8 Intermediate Similarity NPC76938
0.8 Intermediate Similarity NPC85342
0.8 Intermediate Similarity NPC49441
0.8 Intermediate Similarity NPC152415
0.7983 Intermediate Similarity NPC131868
0.7982 Intermediate Similarity NPC228452
0.7982 Intermediate Similarity NPC470202
0.7982 Intermediate Similarity NPC177962
0.7982 Intermediate Similarity NPC62867
0.7966 Intermediate Similarity NPC473767
0.7966 Intermediate Similarity NPC160235
0.7965 Intermediate Similarity NPC132720
0.7963 Intermediate Similarity NPC166761
0.7961 Intermediate Similarity NPC177420
0.7961 Intermediate Similarity NPC280347
0.7949 Intermediate Similarity NPC320864
0.7946 Intermediate Similarity NPC169450
0.7946 Intermediate Similarity NPC470039
0.7946 Intermediate Similarity NPC224584
0.7946 Intermediate Similarity NPC241549
0.7944 Intermediate Similarity NPC201967
0.7931 Intermediate Similarity NPC232165
0.7931 Intermediate Similarity NPC161304
0.7928 Intermediate Similarity NPC69332
0.7928 Intermediate Similarity NPC95178
0.7928 Intermediate Similarity NPC54765
0.7928 Intermediate Similarity NPC29989
0.7928 Intermediate Similarity NPC67250
0.7925 Intermediate Similarity NPC32714
0.7921 Intermediate Similarity NPC150837
0.7921 Intermediate Similarity NPC286904
0.7917 Intermediate Similarity NPC251259
0.7917 Intermediate Similarity NPC295034
0.7909 Intermediate Similarity NPC79672
0.7905 Intermediate Similarity NPC138117
0.7905 Intermediate Similarity NPC55903
0.7905 Intermediate Similarity NPC325292
0.7895 Intermediate Similarity NPC297657
0.7895 Intermediate Similarity NPC470355
0.7895 Intermediate Similarity NPC469912
0.789 Intermediate Similarity NPC472585
0.789 Intermediate Similarity NPC84325
0.7886 Intermediate Similarity NPC306765
0.7885 Intermediate Similarity NPC55561
0.7885 Intermediate Similarity NPC47950
0.7885 Intermediate Similarity NPC300017
0.7881 Intermediate Similarity NPC309434
0.7881 Intermediate Similarity NPC203124
0.787 Intermediate Similarity NPC130193
0.7869 Intermediate Similarity NPC469568
0.7869 Intermediate Similarity NPC117794
0.7864 Intermediate Similarity NPC113460
0.7864 Intermediate Similarity NPC25493
0.7857 Intermediate Similarity NPC305603
0.7857 Intermediate Similarity NPC158253
0.7857 Intermediate Similarity NPC61033
0.7857 Intermediate Similarity NPC141523
0.7857 Intermediate Similarity NPC204901
0.7857 Intermediate Similarity NPC232523
0.7845 Intermediate Similarity NPC81808
0.784 Intermediate Similarity NPC271832
0.7838 Intermediate Similarity NPC37802
0.7838 Intermediate Similarity NPC138942
0.7833 Intermediate Similarity NPC165197
0.7833 Intermediate Similarity NPC216216
0.783 Intermediate Similarity NPC81010
0.783 Intermediate Similarity NPC32977
0.7826 Intermediate Similarity NPC98372
0.7826 Intermediate Similarity NPC474920
0.7823 Intermediate Similarity NPC477214
0.7823 Intermediate Similarity NPC477211
0.7823 Intermediate Similarity NPC319422
0.7823 Intermediate Similarity NPC477212
0.7818 Intermediate Similarity NPC304638
0.7818 Intermediate Similarity NPC68269

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC98392 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
0.8476 Intermediate Similarity NPD289 Clinical (unspecified phase)
0.8269 Intermediate Similarity NPD844 Approved
0.8019 Intermediate Similarity NPD288 Approved
0.7983 Intermediate Similarity NPD3496 Discontinued
0.783 Intermediate Similarity NPD2933 Approved
0.783 Intermediate Similarity NPD2934 Approved
0.7826 Intermediate Similarity NPD7635 Approved
0.7778 Intermediate Similarity NPD6671 Approved
0.7757 Intermediate Similarity NPD2859 Approved
0.7757 Intermediate Similarity NPD2860 Approved
0.7736 Intermediate Similarity NPD845 Approved
0.7706 Intermediate Similarity NPD3020 Approved
0.7664 Intermediate Similarity NPD1432 Clinical (unspecified phase)
0.7568 Intermediate Similarity NPD940 Approved
0.7568 Intermediate Similarity NPD846 Approved
0.7565 Intermediate Similarity NPD4750 Phase 3
0.7563 Intermediate Similarity NPD405 Clinical (unspecified phase)
0.7476 Intermediate Similarity NPD111 Approved
0.7459 Intermediate Similarity NPD4626 Approved
0.7431 Intermediate Similarity NPD1809 Phase 2
0.7417 Intermediate Similarity NPD9493 Approved
0.7414 Intermediate Similarity NPD3022 Approved
0.7414 Intermediate Similarity NPD3021 Approved
0.7368 Intermediate Similarity NPD2935 Discontinued
0.7328 Intermediate Similarity NPD9266 Approved
0.7328 Intermediate Similarity NPD74 Approved
0.7304 Intermediate Similarity NPD1445 Approved
0.7304 Intermediate Similarity NPD968 Approved
0.7304 Intermediate Similarity NPD1444 Approved
0.725 Intermediate Similarity NPD9614 Approved
0.725 Intermediate Similarity NPD9618 Approved
0.7241 Intermediate Similarity NPD9264 Approved
0.7241 Intermediate Similarity NPD9263 Approved
0.7241 Intermediate Similarity NPD2342 Discontinued
0.7241 Intermediate Similarity NPD9267 Approved
0.7236 Intermediate Similarity NPD4196 Clinical (unspecified phase)
0.7236 Intermediate Similarity NPD5691 Approved
0.7222 Intermediate Similarity NPD4379 Clinical (unspecified phase)
0.72 Intermediate Similarity NPD1201 Approved
0.7177 Intermediate Similarity NPD2932 Approved
0.7177 Intermediate Similarity NPD1778 Approved
0.7177 Intermediate Similarity NPD3019 Approved
0.7168 Intermediate Similarity NPD1242 Phase 1
0.7155 Intermediate Similarity NPD3134 Approved
0.7154 Intermediate Similarity NPD9545 Approved
0.7154 Intermediate Similarity NPD3091 Approved
0.7143 Intermediate Similarity NPD6124 Clinical (unspecified phase)
0.7143 Intermediate Similarity NPD228 Approved
0.7132 Intermediate Similarity NPD2861 Phase 2
0.7132 Intermediate Similarity NPD9494 Approved
0.7129 Intermediate Similarity NPD9088 Approved
0.7119 Intermediate Similarity NPD1792 Phase 2
0.7109 Intermediate Similarity NPD1470 Approved
0.7094 Intermediate Similarity NPD9265 Clinical (unspecified phase)
0.7073 Intermediate Similarity NPD9613 Approved
0.7073 Intermediate Similarity NPD9616 Approved
0.7073 Intermediate Similarity NPD9615 Approved
0.7025 Intermediate Similarity NPD7159 Clinical (unspecified phase)
0.7016 Intermediate Similarity NPD2226 Clinical (unspecified phase)
0.7016 Intermediate Similarity NPD316 Approved
0.7 Intermediate Similarity NPD4208 Discontinued
0.7 Intermediate Similarity NPD5736 Approved
0.6991 Remote Similarity NPD9273 Approved
0.6967 Remote Similarity NPD497 Approved
0.6953 Remote Similarity NPD3600 Clinical (unspecified phase)
0.6949 Remote Similarity NPD1358 Approved
0.6949 Remote Similarity NPD290 Approved
0.6947 Remote Similarity NPD600 Approved
0.6947 Remote Similarity NPD596 Approved
0.6935 Remote Similarity NPD5536 Phase 2
0.6929 Remote Similarity NPD5351 Clinical (unspecified phase)
0.6929 Remote Similarity NPD3092 Approved
0.6929 Remote Similarity NPD5350 Clinical (unspecified phase)
0.6899 Remote Similarity NPD6696 Suspended
0.6897 Remote Similarity NPD9261 Approved
0.6897 Remote Similarity NPD9500 Approved
0.6891 Remote Similarity NPD2684 Approved
0.6885 Remote Similarity NPD2228 Approved
0.6885 Remote Similarity NPD1241 Discontinued
0.6885 Remote Similarity NPD498 Approved
0.6885 Remote Similarity NPD2229 Approved
0.6885 Remote Similarity NPD495 Approved
0.6885 Remote Similarity NPD496 Approved
0.6885 Remote Similarity NPD2234 Approved
0.6881 Remote Similarity NPD9295 Approved
0.688 Remote Similarity NPD1759 Phase 1
0.6875 Remote Similarity NPD2230 Approved
0.6875 Remote Similarity NPD2233 Approved
0.6875 Remote Similarity NPD2232 Approved
0.687 Remote Similarity NPD3028 Approved
0.6866 Remote Similarity NPD4060 Phase 1
0.6863 Remote Similarity NPD9294 Approved
0.6846 Remote Similarity NPD2797 Approved
0.6846 Remote Similarity NPD3094 Phase 2
0.6846 Remote Similarity NPD1164 Approved
0.6838 Remote Similarity NPD9610 Approved
0.6838 Remote Similarity NPD1237 Approved
0.6838 Remote Similarity NPD9608 Approved
0.6833 Remote Similarity NPD9380 Clinical (unspecified phase)
0.6829 Remote Similarity NPD1793 Approved
0.6829 Remote Similarity NPD9281 Approved
0.6829 Remote Similarity NPD1791 Approved
0.6825 Remote Similarity NPD5585 Approved
0.6822 Remote Similarity NPD1755 Approved
0.6818 Remote Similarity NPD4207 Discontinued
0.6812 Remote Similarity NPD7266 Discontinued
0.6803 Remote Similarity NPD9377 Approved
0.6803 Remote Similarity NPD9379 Approved
0.68 Remote Similarity NPD1758 Phase 1
0.6797 Remote Similarity NPD422 Phase 1
0.6794 Remote Similarity NPD2798 Approved
0.6791 Remote Similarity NPD839 Approved
0.6791 Remote Similarity NPD840 Approved
0.6791 Remote Similarity NPD6663 Approved
0.678 Remote Similarity NPD9697 Approved
0.6774 Remote Similarity NPD256 Approved
0.6774 Remote Similarity NPD255 Approved
0.6772 Remote Similarity NPD9381 Approved
0.6772 Remote Similarity NPD3095 Discontinued
0.6772 Remote Similarity NPD4059 Approved
0.6772 Remote Similarity NPD9384 Approved
0.6752 Remote Similarity NPD6647 Phase 2
0.6748 Remote Similarity NPD1398 Phase 1
0.6744 Remote Similarity NPD2235 Phase 2
0.6744 Remote Similarity NPD2231 Phase 2
0.6744 Remote Similarity NPD9717 Approved
0.6742 Remote Similarity NPD2237 Approved
0.6741 Remote Similarity NPD943 Approved
0.6733 Remote Similarity NPD9087 Approved
0.672 Remote Similarity NPD7340 Approved
0.6713 Remote Similarity NPD7422 Clinical (unspecified phase)
0.6696 Remote Similarity NPD9495 Approved
0.6693 Remote Similarity NPD4093 Discontinued
0.6692 Remote Similarity NPD9622 Approved
0.6692 Remote Similarity NPD4749 Approved
0.6691 Remote Similarity NPD230 Phase 1
0.6691 Remote Similarity NPD447 Suspended
0.6691 Remote Similarity NPD2343 Clinical (unspecified phase)
0.6667 Remote Similarity NPD821 Approved
0.6667 Remote Similarity NPD9258 Approved
0.6667 Remote Similarity NPD9256 Approved
0.6667 Remote Similarity NPD651 Clinical (unspecified phase)
0.6667 Remote Similarity NPD6917 Clinical (unspecified phase)
0.6667 Remote Similarity NPD6584 Phase 3
0.6667 Remote Similarity NPD16 Approved
0.6667 Remote Similarity NPD8166 Discontinued
0.6667 Remote Similarity NPD856 Approved
0.6667 Remote Similarity NPD1611 Approved
0.6667 Remote Similarity NPD3299 Clinical (unspecified phase)
0.6667 Remote Similarity NPD5729 Clinical (unspecified phase)
0.6667 Remote Similarity NPD1535 Discovery
0.6667 Remote Similarity NPD7843 Approved
0.6642 Remote Similarity NPD3027 Phase 3
0.6642 Remote Similarity NPD6653 Approved
0.6641 Remote Similarity NPD5238 Clinical (unspecified phase)
0.6641 Remote Similarity NPD4589 Approved
0.664 Remote Similarity NPD7157 Approved
0.664 Remote Similarity NPD709 Approved
0.6639 Remote Similarity NPD9280 Clinical (unspecified phase)
0.662 Remote Similarity NPD6190 Approved
0.6619 Remote Similarity NPD5408 Approved
0.6619 Remote Similarity NPD5404 Approved
0.6619 Remote Similarity NPD1551 Phase 2
0.6619 Remote Similarity NPD6032 Approved
0.6619 Remote Similarity NPD5405 Approved
0.6619 Remote Similarity NPD5406 Approved
0.6618 Remote Similarity NPD825 Approved
0.6618 Remote Similarity NPD826 Approved
0.6618 Remote Similarity NPD1240 Approved
0.6617 Remote Similarity NPD4212 Discontinued
0.6615 Remote Similarity NPD9269 Phase 2
0.6615 Remote Similarity NPD1481 Phase 2
0.6614 Remote Similarity NPD5304 Approved
0.6614 Remote Similarity NPD5303 Approved
0.6614 Remote Similarity NPD1548 Phase 1
0.6613 Remote Similarity NPD5283 Phase 1
0.6612 Remote Similarity NPD6831 Clinical (unspecified phase)
0.6593 Remote Similarity NPD3268 Approved
0.6593 Remote Similarity NPD6410 Clinical (unspecified phase)
0.6593 Remote Similarity NPD411 Approved
0.6591 Remote Similarity NPD1203 Approved
0.6589 Remote Similarity NPD1980 Approved
0.6589 Remote Similarity NPD3026 Approved
0.6589 Remote Similarity NPD1981 Approved
0.6589 Remote Similarity NPD1983 Approved
0.6589 Remote Similarity NPD3023 Approved
0.6589 Remote Similarity NPD3847 Discontinued
0.6587 Remote Similarity NPD7325 Clinical (unspecified phase)
0.6587 Remote Similarity NPD9568 Approved
0.6573 Remote Similarity NPD3300 Phase 2
0.6569 Remote Similarity NPD1899 Clinical (unspecified phase)
0.6567 Remote Similarity NPD4908 Phase 1
0.6567 Remote Similarity NPD6832 Phase 2
0.6565 Remote Similarity NPD4359 Approved
0.6562 Remote Similarity NPD9268 Approved
0.6562 Remote Similarity NPD1651 Approved
0.6562 Remote Similarity NPD1357 Approved
0.6562 Remote Similarity NPD3024 Approved
0.6562 Remote Similarity NPD3025 Approved
0.656 Remote Similarity NPD2629 Approved

Structure

External Identifiers

PubChem CID   11747343
ChEMBL   CHEMBL257343
ZINC  

Physicochemical Properties

Molecular Weight:  260.14
ALogP:  1.3546
MLogP:  2.89
XLogP:  2.788
# Rotatable Bonds:  10
Polar Surface Area:  57.53
# H-Bond Aceptor:  1
# H-Bond Donor:  2
# Rings:  1
# Heavy Atoms:  19

Download Data

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Biological Activities  
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