Natural Product: NPC80027

Natural Product ID:  NPC80027
Common Name:   4-Ethylresorcinol
IUPAC Name:   4-ethylbenzene-1,3-diol
Synonyms:   4-Ethylresorcinol
Molecular Formula:   C8H10O2
Standard InCHIKey:  VGMJYYDKPUPTID-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C8H10O2/c1-2-6-3-4-7(9)5-8(6)10/h3-5,9-10H,2H2,1H3
Canonical SMILES:  CCc1ccc(cc1O)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
NPO15462 Angelica sinensis Species Apiaceae Eukaryota TCM_Taiwan*
NPO15462 Angelica sinensis Species Apiaceae Eukaryota HerDing*
NPO20553 Zingiber officinale Species Zingiberaceae Eukaryota HerDing*
NPO8516 Dipsacus asperoides Species Caprifoliaceae Eukaryota HerDing*
NPO10515 Angelicae sinensis radix NA NA NA TCMSP*
NPO15462 Angelica sinensis Species Apiaceae Eukaryota TCMID*
NPO20553 Zingiber officinale Species Zingiberaceae Eukaryota TCMID*
NPO8516 Dipsacus asperoides Species Caprifoliaceae Eukaryota TCMID*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT741 Individual Protein Tyrosinase Homo sapiens Activity = 0 % 23352755
NPT741 Individual Protein Tyrosinase Homo sapiens Activity < 1 % 23352755
NPT741 Individual Protein Tyrosinase Homo sapiens Activity = 1 % 23352755
NPT43 Individual Protein Tyrosinase Agaricus bisporus IC50 = 1900 nM 27480027
NPT43 Individual Protein Tyrosinase Agaricus bisporus IC50 = 1100 nM 27480027

  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 NPC80027 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
0.9381 High Similarity NPC119860
0.9286 High Similarity NPC474839
0.92 High Similarity NPC61885
0.92 High Similarity NPC63698
0.9192 High Similarity NPC248904
0.9091 High Similarity NPC292452
0.9072 High Similarity NPC166761
0.899 High Similarity NPC244513
0.899 High Similarity NPC102216
0.899 High Similarity NPC227458
0.899 High Similarity NPC30506
0.899 High Similarity NPC218879
0.8932 High Similarity NPC225679
0.8932 High Similarity NPC165770
0.8932 High Similarity NPC476632
0.8932 High Similarity NPC4493
0.8922 High Similarity NPC202647
0.8913 High Similarity NPC407
0.8913 High Similarity NPC307235
0.8913 High Similarity NPC23167
0.8911 High Similarity NPC232523
0.8911 High Similarity NPC204901
0.8911 High Similarity NPC158253
0.89 High Similarity NPC37802
0.8889 High Similarity NPC168303
0.8889 High Similarity NPC313030
0.8889 High Similarity NPC249828
0.8889 High Similarity NPC71002
0.8889 High Similarity NPC85479
0.8889 High Similarity NPC146798
0.8889 High Similarity NPC302219
0.8889 High Similarity NPC222522
0.8889 High Similarity NPC242342
0.8889 High Similarity NPC106396
0.8889 High Similarity NPC24404
0.8889 High Similarity NPC94351
0.8889 High Similarity NPC53051
0.8878 High Similarity NPC10588
0.8878 High Similarity NPC275053
0.8878 High Similarity NPC248573
0.8878 High Similarity NPC161571
0.8854 High Similarity NPC313650
0.8846 High Similarity NPC166995
0.8846 High Similarity NPC43525
0.8842 High Similarity NPC295295
0.8835 High Similarity NPC224870
0.8835 High Similarity NPC475018
0.8824 High Similarity NPC174981
0.8817 High Similarity NPC113460
0.8817 High Similarity NPC25493
0.8812 High Similarity NPC201662
0.8812 High Similarity NPC99836
0.8812 High Similarity NPC12640
0.8804 High Similarity NPC155393
0.8804 High Similarity NPC197783
0.8788 High Similarity NPC72947
0.8788 High Similarity NPC137415
0.8788 High Similarity NPC147310
0.8788 High Similarity NPC192032
0.8788 High Similarity NPC284011
0.8788 High Similarity NPC24407
0.8788 High Similarity NPC166313
0.8788 High Similarity NPC143659
0.8788 High Similarity NPC11280
0.8788 High Similarity NPC294186
0.8788 High Similarity NPC100340
0.8762 High Similarity NPC117846
0.875 High Similarity NPC128062
0.8738 High Similarity NPC33728
0.8738 High Similarity NPC19808
0.8737 High Similarity NPC204210
0.8723 High Similarity NPC318325
0.8723 High Similarity NPC177420
0.8723 High Similarity NPC258219
0.8723 High Similarity NPC123273
0.8723 High Similarity NPC242240
0.8723 High Similarity NPC280347
0.8696 High Similarity NPC286904
0.8696 High Similarity NPC175313
0.8696 High Similarity NPC248817
0.8679 High Similarity NPC107240
0.8673 High Similarity NPC291789
0.8667 High Similarity NPC473521
0.866 High Similarity NPC8392
0.8646 High Similarity NPC138117
0.8646 High Similarity NPC325292
0.8632 High Similarity NPC47950
0.8632 High Similarity NPC300017
0.8632 High Similarity NPC55561
0.8632 High Similarity NPC300478
0.8614 High Similarity NPC241891
0.8598 High Similarity NPC464
0.8598 High Similarity NPC185541
0.8587 High Similarity NPC265146
0.8587 High Similarity NPC124436
0.8586 High Similarity NPC128723
0.8585 High Similarity NPC263753
0.8571 High Similarity NPC224527
0.8558 High Similarity NPC186385
0.8558 High Similarity NPC299568
0.8544 High Similarity NPC61033
0.8544 High Similarity NPC305603
0.8542 High Similarity NPC304541
0.8542 High Similarity NPC45040
0.8542 High Similarity NPC306074
0.8529 High Similarity NPC134829
0.8529 High Similarity NPC471350
0.8526 High Similarity NPC70436
0.8519 High Similarity NPC54507
0.8519 High Similarity NPC85292
0.8519 High Similarity NPC229147
0.8511 High Similarity NPC184169
0.8485 Intermediate Similarity NPC77492
0.8469 Intermediate Similarity NPC26244
0.8447 Intermediate Similarity NPC39664
0.8447 Intermediate Similarity NPC118286
0.8447 Intermediate Similarity NPC109691
0.8447 Intermediate Similarity NPC470700
0.8447 Intermediate Similarity NPC39097
0.8447 Intermediate Similarity NPC302681
0.8421 Intermediate Similarity NPC104216
0.8421 Intermediate Similarity NPC27974
0.84 Intermediate Similarity NPC252821
0.84 Intermediate Similarity NPC122005
0.8396 Intermediate Similarity NPC268032
0.8384 Intermediate Similarity NPC473388
0.8367 Intermediate Similarity NPC27323
0.8367 Intermediate Similarity NPC151715
0.8367 Intermediate Similarity NPC245187
0.8367 Intermediate Similarity NPC316301
0.8367 Intermediate Similarity NPC152415
0.8365 Intermediate Similarity NPC54844
0.8365 Intermediate Similarity NPC176527
0.8364 Intermediate Similarity NPC131118
0.8364 Intermediate Similarity NPC144343
0.8351 Intermediate Similarity NPC270547
0.8351 Intermediate Similarity NPC231150
0.8351 Intermediate Similarity NPC155908
0.835 Intermediate Similarity NPC246056
0.8349 Intermediate Similarity NPC203113
0.8333 Intermediate Similarity NPC118288
0.8333 Intermediate Similarity NPC168393
0.8333 Intermediate Similarity NPC276111
0.8333 Intermediate Similarity NPC98772
0.8317 Intermediate Similarity NPC225506
0.8317 Intermediate Similarity NPC130103
0.83 Intermediate Similarity NPC152097
0.83 Intermediate Similarity NPC260000
0.8288 Intermediate Similarity NPC161617
0.8288 Intermediate Similarity NPC217174
0.8286 Intermediate Similarity NPC114392
0.8286 Intermediate Similarity NPC34864
0.8286 Intermediate Similarity NPC105727
0.8286 Intermediate Similarity NPC58427
0.8283 Intermediate Similarity NPC144682
0.8283 Intermediate Similarity NPC274678
0.8273 Intermediate Similarity NPC470760
0.8273 Intermediate Similarity NPC277588
0.8265 Intermediate Similarity NPC29373
0.8265 Intermediate Similarity NPC181709
0.8265 Intermediate Similarity NPC271440
0.8261 Intermediate Similarity NPC270094
0.8257 Intermediate Similarity NPC84999
0.8257 Intermediate Similarity NPC246760
0.8257 Intermediate Similarity NPC808
0.8241 Intermediate Similarity NPC261343
0.8241 Intermediate Similarity NPC319803
0.8241 Intermediate Similarity NPC23804
0.8224 Intermediate Similarity NPC90520
0.8224 Intermediate Similarity NPC296920
0.8218 Intermediate Similarity NPC280869
0.8218 Intermediate Similarity NPC260775
0.8218 Intermediate Similarity NPC92730
0.8214 Intermediate Similarity NPC223451
0.82 Intermediate Similarity NPC259512
0.82 Intermediate Similarity NPC312132
0.8198 Intermediate Similarity NPC40649
0.8198 Intermediate Similarity NPC209486
0.8198 Intermediate Similarity NPC74821
0.8182 Intermediate Similarity NPC150624
0.8182 Intermediate Similarity NPC141090
0.8182 Intermediate Similarity NPC289769
0.8182 Intermediate Similarity NPC115808
0.8173 Intermediate Similarity NPC99557
0.8173 Intermediate Similarity NPC138942
0.8173 Intermediate Similarity NPC219286
0.8173 Intermediate Similarity NPC303141
0.8155 Intermediate Similarity NPC168829
0.8155 Intermediate Similarity NPC470202
0.8152 Intermediate Similarity NPC4154
0.8148 Intermediate Similarity NPC280606
0.8142 Intermediate Similarity NPC102639
0.8142 Intermediate Similarity NPC24125
0.8137 Intermediate Similarity NPC248396
0.8137 Intermediate Similarity NPC48730
0.8137 Intermediate Similarity NPC70677
0.8137 Intermediate Similarity NPC72729
0.8137 Intermediate Similarity NPC129373
0.8137 Intermediate Similarity NPC213730
0.8137 Intermediate Similarity NPC130756

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC80027 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
0.9787 High Similarity NPD846 Approved
0.9787 High Similarity NPD940 Approved
0.8878 High Similarity NPD1242 Phase 1
0.8587 High Similarity NPD111 Approved
0.8558 High Similarity NPD4750 Phase 3
0.8557 High Similarity NPD2934 Approved
0.8557 High Similarity NPD2933 Approved
0.8469 Intermediate Similarity NPD2859 Approved
0.8469 Intermediate Similarity NPD2860 Approved
0.8367 Intermediate Similarity NPD1432 Clinical (unspecified phase)
0.8283 Intermediate Similarity NPD844 Approved
0.8283 Intermediate Similarity NPD1809 Phase 2
0.8265 Intermediate Similarity NPD845 Approved
0.8261 Intermediate Similarity NPD9089 Approved
0.8218 Intermediate Similarity NPD3020 Approved
0.82 Intermediate Similarity NPD288 Approved
0.8198 Intermediate Similarity NPD1548 Phase 1
0.8152 Intermediate Similarity NPD9093 Approved
0.8137 Intermediate Similarity NPD289 Clinical (unspecified phase)
0.807 Intermediate Similarity NPD422 Phase 1
0.7941 Intermediate Similarity NPD9273 Approved
0.7913 Intermediate Similarity NPD1610 Phase 2
0.7755 Intermediate Similarity NPD9094 Approved
0.7736 Intermediate Similarity NPD9610 Approved
0.7736 Intermediate Similarity NPD9608 Approved
0.7706 Intermediate Similarity NPD9380 Clinical (unspecified phase)
0.7603 Intermediate Similarity NPD4908 Phase 1
0.7545 Intermediate Similarity NPD3022 Approved
0.7545 Intermediate Similarity NPD3021 Approved
0.748 Intermediate Similarity NPD4907 Clinical (unspecified phase)
0.7479 Intermediate Similarity NPD4749 Approved
0.7459 Intermediate Similarity NPD1529 Clinical (unspecified phase)
0.7453 Intermediate Similarity NPD3028 Approved
0.7411 Intermediate Similarity NPD6124 Clinical (unspecified phase)
0.7411 Intermediate Similarity NPD228 Approved
0.7391 Intermediate Similarity NPD9087 Approved
0.7377 Intermediate Similarity NPD1530 Clinical (unspecified phase)
0.7368 Intermediate Similarity NPD1476 Clinical (unspecified phase)
0.7364 Intermediate Similarity NPD290 Approved
0.7364 Intermediate Similarity NPD9265 Clinical (unspecified phase)
0.736 Intermediate Similarity NPD1240 Approved
0.7355 Intermediate Similarity NPD1129 Approved
0.7355 Intermediate Similarity NPD1135 Approved
0.7355 Intermediate Similarity NPD1131 Approved
0.7355 Intermediate Similarity NPD1134 Approved
0.7355 Intermediate Similarity NPD1133 Approved
0.7328 Intermediate Similarity NPD318 Approved
0.7328 Intermediate Similarity NPD856 Approved
0.7328 Intermediate Similarity NPD317 Approved
0.7328 Intermediate Similarity NPD16 Approved
0.7297 Intermediate Similarity NPD9266 Approved
0.7297 Intermediate Similarity NPD74 Approved
0.7281 Intermediate Similarity NPD2234 Approved
0.7281 Intermediate Similarity NPD2228 Approved
0.7281 Intermediate Similarity NPD2229 Approved
0.7281 Intermediate Similarity NPD7159 Clinical (unspecified phase)
0.7273 Intermediate Similarity NPD1444 Approved
0.7273 Intermediate Similarity NPD1445 Approved
0.7263 Intermediate Similarity NPD9088 Approved
0.7258 Intermediate Similarity NPD4625 Phase 3
0.7258 Intermediate Similarity NPD3027 Phase 3
0.7244 Intermediate Similarity NPD1607 Approved
0.7241 Intermediate Similarity NPD9493 Approved
0.7222 Intermediate Similarity NPD1613 Approved
0.7222 Intermediate Similarity NPD1555 Discontinued
0.7222 Intermediate Similarity NPD468 Phase 1
0.7222 Intermediate Similarity NPD943 Approved
0.7222 Intermediate Similarity NPD1612 Clinical (unspecified phase)
0.7207 Intermediate Similarity NPD9264 Approved
0.7207 Intermediate Similarity NPD2342 Discontinued
0.7207 Intermediate Similarity NPD9267 Approved
0.7207 Intermediate Similarity NPD9263 Approved
0.72 Intermediate Similarity NPD6859 Clinical (unspecified phase)
0.7193 Intermediate Similarity NPD9379 Approved
0.7193 Intermediate Similarity NPD7635 Approved
0.7193 Intermediate Similarity NPD9377 Approved
0.7168 Intermediate Similarity NPD9280 Clinical (unspecified phase)
0.7158 Intermediate Similarity NPD9294 Approved
0.7155 Intermediate Similarity NPD6671 Approved
0.7155 Intermediate Similarity NPD256 Approved
0.7155 Intermediate Similarity NPD255 Approved
0.7154 Intermediate Similarity NPD6917 Clinical (unspecified phase)
0.7143 Intermediate Similarity NPD2684 Approved
0.7143 Intermediate Similarity NPD5238 Clinical (unspecified phase)
0.7119 Intermediate Similarity NPD5304 Approved
0.7119 Intermediate Similarity NPD1759 Phase 1
0.7119 Intermediate Similarity NPD5303 Approved
0.7119 Intermediate Similarity NPD9545 Approved
0.7117 Intermediate Similarity NPD968 Approved
0.708 Intermediate Similarity NPD1792 Phase 2
0.7063 Intermediate Similarity NPD6410 Clinical (unspecified phase)
0.7043 Intermediate Similarity NPD821 Approved
0.7034 Intermediate Similarity NPD1758 Phase 1
0.7016 Intermediate Similarity NPD858 Approved
0.7016 Intermediate Similarity NPD859 Approved
0.7016 Intermediate Similarity NPD599 Approved
0.7016 Intermediate Similarity NPD602 Approved
0.7 Intermediate Similarity NPD9381 Approved
0.7 Intermediate Similarity NPD9500 Approved
0.7 Intermediate Similarity NPD1509 Clinical (unspecified phase)
0.7 Intermediate Similarity NPD4589 Approved
0.7 Intermediate Similarity NPD651 Clinical (unspecified phase)
0.7 Intermediate Similarity NPD1510 Phase 2
0.7 Intermediate Similarity NPD9384 Approved
0.6977 Remote Similarity NPD2568 Approved
0.6975 Remote Similarity NPD3091 Approved
0.6967 Remote Similarity NPD2561 Approved
0.6967 Remote Similarity NPD9269 Phase 2
0.6967 Remote Similarity NPD2562 Approved
0.696 Remote Similarity NPD3018 Phase 2
0.6949 Remote Similarity NPD9568 Approved
0.6935 Remote Similarity NPD1164 Approved
0.6923 Remote Similarity NPD475 Phase 2
0.6923 Remote Similarity NPD9614 Approved
0.6923 Remote Similarity NPD9618 Approved
0.6917 Remote Similarity NPD4235 Clinical (unspecified phase)
0.6917 Remote Similarity NPD4196 Clinical (unspecified phase)
0.6917 Remote Similarity NPD9268 Approved
0.6911 Remote Similarity NPD4659 Approved
0.6911 Remote Similarity NPD9622 Approved
0.6911 Remote Similarity NPD3600 Clinical (unspecified phase)
0.6905 Remote Similarity NPD1008 Clinical (unspecified phase)
0.6897 Remote Similarity NPD7843 Approved
0.6894 Remote Similarity NPD1550 Clinical (unspecified phase)
0.6894 Remote Similarity NPD1552 Clinical (unspecified phase)
0.6885 Remote Similarity NPD1201 Approved
0.6885 Remote Similarity NPD3092 Approved
0.6885 Remote Similarity NPD1091 Approved
0.6875 Remote Similarity NPD6407 Approved
0.6875 Remote Similarity NPD6405 Approved
0.686 Remote Similarity NPD4059 Approved
0.686 Remote Similarity NPD3019 Approved
0.686 Remote Similarity NPD4626 Approved
0.686 Remote Similarity NPD2932 Approved
0.6847 Remote Similarity NPD9261 Approved
0.6846 Remote Similarity NPD1772 Clinical (unspecified phase)
0.6842 Remote Similarity NPD970 Clinical (unspecified phase)
0.6842 Remote Similarity NPD1549 Phase 2
0.6833 Remote Similarity NPD2226 Clinical (unspecified phase)
0.6827 Remote Similarity NPD9295 Approved
0.6825 Remote Similarity NPD2861 Phase 2
0.6807 Remote Similarity NPD405 Clinical (unspecified phase)
0.6803 Remote Similarity NPD3143 Discontinued
0.68 Remote Similarity NPD4339 Clinical (unspecified phase)
0.68 Remote Similarity NPD4103 Phase 2
0.68 Remote Similarity NPD4104 Clinical (unspecified phase)
0.68 Remote Similarity NPD3094 Phase 2
0.6794 Remote Similarity NPD3553 Approved
0.6794 Remote Similarity NPD3552 Approved
0.6794 Remote Similarity NPD3555 Approved
0.6794 Remote Similarity NPD3554 Approved
0.6783 Remote Similarity NPD5451 Approved
0.678 Remote Similarity NPD1791 Approved
0.678 Remote Similarity NPD1793 Approved
0.678 Remote Similarity NPD9281 Approved
0.6777 Remote Similarity NPD4093 Discontinued
0.6774 Remote Similarity NPD2983 Phase 2
0.6774 Remote Similarity NPD2982 Phase 2
0.6769 Remote Similarity NPD230 Phase 1
0.6769 Remote Similarity NPD5123 Clinical (unspecified phase)
0.6769 Remote Similarity NPD5124 Phase 1
0.675 Remote Similarity NPD9613 Approved
0.675 Remote Similarity NPD9615 Approved
0.675 Remote Similarity NPD9616 Approved
0.6746 Remote Similarity NPD9620 Approved
0.6746 Remote Similarity NPD9621 Approved
0.6746 Remote Similarity NPD9619 Approved
0.6741 Remote Similarity NPD3750 Approved
0.6723 Remote Similarity NPD7157 Approved
0.6723 Remote Similarity NPD709 Approved
0.6721 Remote Similarity NPD1751 Approved
0.6721 Remote Similarity NPD2286 Discontinued
0.6715 Remote Similarity NPD7213 Phase 3
0.6715 Remote Similarity NPD7212 Phase 2
0.6694 Remote Similarity NPD316 Approved
0.6694 Remote Similarity NPD3070 Discontinued
0.6694 Remote Similarity NPD7330 Discontinued
0.6694 Remote Similarity NPD2981 Phase 2
0.6694 Remote Similarity NPD9717 Approved
0.6692 Remote Similarity NPD6100 Approved
0.6692 Remote Similarity NPD6099 Approved
0.6667 Remote Similarity NPD3134 Approved
0.6667 Remote Similarity NPD4378 Clinical (unspecified phase)
0.6667 Remote Similarity NPD3421 Phase 3
0.6667 Remote Similarity NPD2797 Approved
0.6667 Remote Similarity NPD1296 Phase 2
0.6667 Remote Similarity NPD2688 Clinical (unspecified phase)
0.6667 Remote Similarity NPD7325 Clinical (unspecified phase)
0.6667 Remote Similarity NPD7447 Phase 1
0.6667 Remote Similarity NPD1652 Phase 2
0.6667 Remote Similarity NPD1470 Approved
0.664 Remote Similarity NPD6583 Phase 3
0.664 Remote Similarity NPD6582 Phase 2
0.6639 Remote Similarity NPD497 Approved
0.6618 Remote Similarity NPD1878 Clinical (unspecified phase)
0.6614 Remote Similarity NPD3690 Phase 2
0.6614 Remote Similarity NPD3691 Phase 2
0.6613 Remote Similarity NPD1535 Discovery
0.661 Remote Similarity NPD5535 Approved
0.661 Remote Similarity NPD1138 Approved

Structure

External Identifiers

PubChem CID   17927
ChEMBL   CHEMBL2332776
ZINC  

Physicochemical Properties

Molecular Weight:  138.07
ALogP:  -0.6137
MLogP:  2.12
XLogP:  1.551
# Rotatable Bonds:  4
Polar Surface Area:  40.46
# H-Bond Aceptor:  0
# H-Bond Donor:  2
# Rings:  1
# Heavy Atoms:  10

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
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Biological Activities  
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