Natural Product: NPC471350

Natural Product ID:  NPC471350
Common Name:   (R)-2-(Hydroxymethyl)(2'-Hydroxypropyl)Phenol
IUPAC Name:   2-(hydroxymethyl)-3-[(2R)-2-hydroxypropyl]phenol
Synonyms:  
Molecular Formula:   C10H14O3
Standard InCHIKey:  SSOPLZDQPYANFQ-SSDOTTSWSA-N
Standard InCHI:  InChI=1S/C10H14O3/c1-7(12)5-8-3-2-4-10(13)9(8)6-11/h2-4,7,11-13H,5-6H2,1H3/t7-/m1/s1
Canonical SMILES:  OCc1c(cccc1O)C[C@H](O)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
NPO27058 Aspergillus ustus Species Aspergillaceae Eukaryota PMID[24033077]
NPO30770 Penicillium sp. Species Aspergillaceae Eukaryota PMID[24033077]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT393 Cell Line HCT-116 Homo sapiens IC50 > 100000 nM 18443129

  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 NPC471350 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
0.9143 High Similarity NPC473521
0.9072 High Similarity NPC245187
0.9 High Similarity NPC130103
0.8846 High Similarity NPC61033
0.8846 High Similarity NPC305603
0.8846 High Similarity NPC66834
0.8824 High Similarity NPC168393
0.8812 High Similarity NPC174911
0.88 High Similarity NPC88420
0.88 High Similarity NPC474073
0.8788 High Similarity NPC313650
0.8785 High Similarity NPC302371
0.8763 High Similarity NPC47950
0.8738 High Similarity NPC475225
0.8716 High Similarity NPC474486
0.8704 High Similarity NPC319803
0.8679 High Similarity NPC473524
0.8679 High Similarity NPC202647
0.8641 High Similarity NPC471228
0.8641 High Similarity NPC235762
0.8627 High Similarity NPC166761
0.8624 High Similarity NPC470837
0.8614 High Similarity NPC156313
0.8598 High Similarity NPC224870
0.8586 High Similarity NPC325292
0.8586 High Similarity NPC138117
0.8571 High Similarity NPC67250
0.8571 High Similarity NPC312304
0.8559 High Similarity NPC320864
0.8558 High Similarity NPC227458
0.8558 High Similarity NPC244513
0.8558 High Similarity NPC130817
0.8558 High Similarity NPC475580
0.8558 High Similarity NPC102216
0.8558 High Similarity NPC218879
0.8557 High Similarity NPC27974
0.8529 High Similarity NPC80027
0.8515 High Similarity NPC259512
0.8515 High Similarity NPC312132
0.8491 Intermediate Similarity NPC204901
0.8491 Intermediate Similarity NPC232523
0.8491 Intermediate Similarity NPC158253
0.8485 Intermediate Similarity NPC231150
0.8476 Intermediate Similarity NPC37802
0.8462 Intermediate Similarity NPC85479
0.8462 Intermediate Similarity NPC146798
0.8462 Intermediate Similarity NPC168303
0.8462 Intermediate Similarity NPC302219
0.8462 Intermediate Similarity NPC233827
0.8462 Intermediate Similarity NPC53051
0.8462 Intermediate Similarity NPC249828
0.8462 Intermediate Similarity NPC94351
0.8462 Intermediate Similarity NPC24404
0.8462 Intermediate Similarity NPC222522
0.8462 Intermediate Similarity NPC313030
0.8462 Intermediate Similarity NPC106396
0.8462 Intermediate Similarity NPC71002
0.8462 Intermediate Similarity NPC242342
0.8455 Intermediate Similarity NPC107240
0.8455 Intermediate Similarity NPC249270
0.8454 Intermediate Similarity NPC307235
0.8454 Intermediate Similarity NPC407
0.8447 Intermediate Similarity NPC294741
0.8447 Intermediate Similarity NPC72729
0.8447 Intermediate Similarity NPC10588
0.844 Intermediate Similarity NPC228452
0.8431 Intermediate Similarity NPC79241
0.8431 Intermediate Similarity NPC152097
0.8431 Intermediate Similarity NPC6597
0.8426 Intermediate Similarity NPC132720
0.8411 Intermediate Similarity NPC174981
0.84 Intermediate Similarity NPC55903
0.84 Intermediate Similarity NPC29373
0.84 Intermediate Similarity NPC295295
0.8396 Intermediate Similarity NPC99836
0.8396 Intermediate Similarity NPC12640
0.8396 Intermediate Similarity NPC201662
0.8384 Intermediate Similarity NPC300017
0.8384 Intermediate Similarity NPC300478
0.8381 Intermediate Similarity NPC272029
0.8381 Intermediate Similarity NPC12278
0.8365 Intermediate Similarity NPC24407
0.8365 Intermediate Similarity NPC11280
0.8365 Intermediate Similarity NPC143659
0.8365 Intermediate Similarity NPC192032
0.8365 Intermediate Similarity NPC166313
0.8365 Intermediate Similarity NPC137415
0.8365 Intermediate Similarity NPC72947
0.8365 Intermediate Similarity NPC100340
0.8365 Intermediate Similarity NPC284011
0.8365 Intermediate Similarity NPC147310
0.8365 Intermediate Similarity NPC294186
0.8364 Intermediate Similarity NPC263753
0.8364 Intermediate Similarity NPC261343
0.8351 Intermediate Similarity NPC155393
0.835 Intermediate Similarity NPC128723
0.835 Intermediate Similarity NPC33675
0.835 Intermediate Similarity NPC299762
0.835 Intermediate Similarity NPC260775
0.8349 Intermediate Similarity NPC224527
0.8333 Intermediate Similarity NPC472071
0.8333 Intermediate Similarity NPC186385
0.8333 Intermediate Similarity NPC19808
0.8333 Intermediate Similarity NPC33728
0.8333 Intermediate Similarity NPC299568
0.8333 Intermediate Similarity NPC202986
0.8319 Intermediate Similarity NPC48781
0.8319 Intermediate Similarity NPC9592
0.8319 Intermediate Similarity NPC471671
0.8319 Intermediate Similarity NPC329980
0.8319 Intermediate Similarity NPC469609
0.8319 Intermediate Similarity NPC154030
0.8318 Intermediate Similarity NPC474352
0.8317 Intermediate Similarity NPC152415
0.8302 Intermediate Similarity NPC292452
0.83 Intermediate Similarity NPC306074
0.8273 Intermediate Similarity NPC228425
0.8269 Intermediate Similarity NPC130756
0.8269 Intermediate Similarity NPC12931
0.8269 Intermediate Similarity NPC129373
0.8269 Intermediate Similarity NPC48730
0.8269 Intermediate Similarity NPC248396
0.8269 Intermediate Similarity NPC70677
0.8257 Intermediate Similarity NPC475018
0.8252 Intermediate Similarity NPC32674
0.8252 Intermediate Similarity NPC475078
0.8252 Intermediate Similarity NPC291789
0.8247 Intermediate Similarity NPC286904
0.8247 Intermediate Similarity NPC150837
0.8246 Intermediate Similarity NPC151197
0.8246 Intermediate Similarity NPC469644
0.8241 Intermediate Similarity NPC241549
0.8241 Intermediate Similarity NPC306295
0.823 Intermediate Similarity NPC477136
0.823 Intermediate Similarity NPC304510
0.823 Intermediate Similarity NPC172219
0.8224 Intermediate Similarity NPC248904
0.8218 Intermediate Similarity NPC94139
0.8218 Intermediate Similarity NPC306884
0.8218 Intermediate Similarity NPC147284
0.8218 Intermediate Similarity NPC162314
0.8218 Intermediate Similarity NPC3358
0.8218 Intermediate Similarity NPC210497
0.8214 Intermediate Similarity NPC232165
0.8214 Intermediate Similarity NPC246760
0.8214 Intermediate Similarity NPC84999
0.8214 Intermediate Similarity NPC147179
0.8208 Intermediate Similarity NPC323810
0.8208 Intermediate Similarity NPC30506
0.8208 Intermediate Similarity NPC241891
0.8208 Intermediate Similarity NPC238696
0.82 Intermediate Similarity NPC192
0.8198 Intermediate Similarity NPC471485
0.819 Intermediate Similarity NPC252105
0.819 Intermediate Similarity NPC12221
0.819 Intermediate Similarity NPC110764
0.8182 Intermediate Similarity NPC469912
0.8182 Intermediate Similarity NPC4493
0.8182 Intermediate Similarity NPC54373
0.8182 Intermediate Similarity NPC151537
0.8182 Intermediate Similarity NPC104216
0.8182 Intermediate Similarity NPC165770
0.8182 Intermediate Similarity NPC225679
0.8182 Intermediate Similarity NPC476632
0.8174 Intermediate Similarity NPC3239
0.8174 Intermediate Similarity NPC68339
0.8174 Intermediate Similarity NPC282255
0.8174 Intermediate Similarity NPC223451
0.8148 Intermediate Similarity NPC320439
0.8142 Intermediate Similarity NPC247858
0.8142 Intermediate Similarity NPC38893
0.8142 Intermediate Similarity NPC308311
0.8142 Intermediate Similarity NPC219112
0.8142 Intermediate Similarity NPC92
0.8142 Intermediate Similarity NPC469663
0.8142 Intermediate Similarity NPC308828
0.8142 Intermediate Similarity NPC154511
0.8142 Intermediate Similarity NPC474358
0.8142 Intermediate Similarity NPC257540
0.8142 Intermediate Similarity NPC137496
0.8142 Intermediate Similarity NPC477137
0.8142 Intermediate Similarity NPC474387
0.8131 Intermediate Similarity NPC117115
0.8131 Intermediate Similarity NPC134829
0.8131 Intermediate Similarity NPC47284
0.8125 Intermediate Similarity NPC268160
0.8125 Intermediate Similarity NPC473137
0.8125 Intermediate Similarity NPC12656
0.8119 Intermediate Similarity NPC304541
0.8113 Intermediate Similarity NPC269212
0.8113 Intermediate Similarity NPC108497
0.8108 Intermediate Similarity NPC166995
0.8108 Intermediate Similarity NPC43525
0.8103 Intermediate Similarity NPC102639
0.8103 Intermediate Similarity NPC328504
0.8095 Intermediate Similarity NPC211885
0.8095 Intermediate Similarity NPC275053
0.8095 Intermediate Similarity NPC213730
0.8095 Intermediate Similarity NPC248573
0.8095 Intermediate Similarity NPC161571

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC471350 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
0.8515 High Similarity NPD288 Approved
0.8447 Intermediate Similarity NPD289 Clinical (unspecified phase)
0.8416 Intermediate Similarity NPD844 Approved
0.8365 Intermediate Similarity NPD846 Approved
0.8365 Intermediate Similarity NPD940 Approved
0.8333 Intermediate Similarity NPD4750 Phase 3
0.8095 Intermediate Similarity NPD1242 Phase 1
0.8039 Intermediate Similarity NPD845 Approved
0.7961 Intermediate Similarity NPD1432 Clinical (unspecified phase)
0.7845 Intermediate Similarity NPD3091 Approved
0.783 Intermediate Similarity NPD3020 Approved
0.7818 Intermediate Similarity NPD2342 Discontinued
0.7788 Intermediate Similarity NPD2934 Approved
0.7788 Intermediate Similarity NPD2933 Approved
0.7788 Intermediate Similarity NPD7635 Approved
0.7778 Intermediate Similarity NPD111 Approved
0.7731 Intermediate Similarity NPD3092 Approved
0.7714 Intermediate Similarity NPD2859 Approved
0.7714 Intermediate Similarity NPD2860 Approved
0.7714 Intermediate Similarity NPD1809 Phase 2
0.7679 Intermediate Similarity NPD9380 Clinical (unspecified phase)
0.7658 Intermediate Similarity NPD290 Approved
0.7652 Intermediate Similarity NPD9614 Approved
0.7652 Intermediate Similarity NPD9618 Approved
0.7623 Intermediate Similarity NPD3094 Phase 2
0.757 Intermediate Similarity NPD9273 Approved
0.7568 Intermediate Similarity NPD1445 Approved
0.7568 Intermediate Similarity NPD1444 Approved
0.7561 Intermediate Similarity NPD6917 Clinical (unspecified phase)
0.7522 Intermediate Similarity NPD3022 Approved
0.7522 Intermediate Similarity NPD3021 Approved
0.7522 Intermediate Similarity NPD1792 Phase 2
0.7458 Intermediate Similarity NPD9613 Approved
0.7458 Intermediate Similarity NPD9616 Approved
0.7458 Intermediate Similarity NPD9615 Approved
0.7438 Intermediate Similarity NPD1610 Phase 2
0.7438 Intermediate Similarity NPD1201 Approved
0.7417 Intermediate Similarity NPD9381 Approved
0.7417 Intermediate Similarity NPD3095 Discontinued
0.7417 Intermediate Similarity NPD9384 Approved
0.7395 Intermediate Similarity NPD316 Approved
0.7395 Intermediate Similarity NPD2226 Clinical (unspecified phase)
0.7395 Intermediate Similarity NPD1548 Phase 1
0.7391 Intermediate Similarity NPD228 Approved
0.7381 Intermediate Similarity NPD4625 Phase 3
0.7373 Intermediate Similarity NPD405 Clinical (unspecified phase)
0.7339 Intermediate Similarity NPD1133 Approved
0.7339 Intermediate Similarity NPD1131 Approved
0.7339 Intermediate Similarity NPD1135 Approved
0.7339 Intermediate Similarity NPD1129 Approved
0.7339 Intermediate Similarity NPD1134 Approved
0.7323 Intermediate Similarity NPD6410 Clinical (unspecified phase)
0.732 Intermediate Similarity NPD9294 Approved
0.7317 Intermediate Similarity NPD4749 Approved
0.7317 Intermediate Similarity NPD3600 Clinical (unspecified phase)
0.7317 Intermediate Similarity NPD9622 Approved
0.7311 Intermediate Similarity NPD318 Approved
0.7311 Intermediate Similarity NPD317 Approved
0.7311 Intermediate Similarity NPD16 Approved
0.7311 Intermediate Similarity NPD856 Approved
0.73 Intermediate Similarity NPD9089 Approved
0.7295 Intermediate Similarity NPD5351 Clinical (unspecified phase)
0.7295 Intermediate Similarity NPD5350 Clinical (unspecified phase)
0.7288 Intermediate Similarity NPD6671 Approved
0.7288 Intermediate Similarity NPD709 Approved
0.728 Intermediate Similarity NPD858 Approved
0.728 Intermediate Similarity NPD859 Approved
0.728 Intermediate Similarity NPD599 Approved
0.728 Intermediate Similarity NPD602 Approved
0.7273 Intermediate Similarity NPD4626 Approved
0.7265 Intermediate Similarity NPD7159 Clinical (unspecified phase)
0.7244 Intermediate Similarity NPD3027 Phase 3
0.7241 Intermediate Similarity NPD6124 Clinical (unspecified phase)
0.7222 Intermediate Similarity NPD2861 Phase 2
0.7209 Intermediate Similarity NPD1612 Clinical (unspecified phase)
0.7209 Intermediate Similarity NPD2238 Phase 2
0.7209 Intermediate Similarity NPD1613 Approved
0.7203 Intermediate Similarity NPD1476 Clinical (unspecified phase)
0.7203 Intermediate Similarity NPD497 Approved
0.72 Intermediate Similarity NPD1470 Approved
0.72 Intermediate Similarity NPD9093 Approved
0.7165 Intermediate Similarity NPD596 Approved
0.7165 Intermediate Similarity NPD4908 Phase 1
0.7165 Intermediate Similarity NPD600 Approved
0.7154 Intermediate Similarity NPD1091 Approved
0.7143 Intermediate Similarity NPD9621 Approved
0.7143 Intermediate Similarity NPD9500 Approved
0.7143 Intermediate Similarity NPD5700 Clinical (unspecified phase)
0.7143 Intermediate Similarity NPD9619 Approved
0.7143 Intermediate Similarity NPD9620 Approved
0.7131 Intermediate Similarity NPD2932 Approved
0.7131 Intermediate Similarity NPD4059 Approved
0.7131 Intermediate Similarity NPD3019 Approved
0.7131 Intermediate Similarity NPD5238 Clinical (unspecified phase)
0.712 Intermediate Similarity NPD6696 Suspended
0.7119 Intermediate Similarity NPD495 Approved
0.7119 Intermediate Similarity NPD496 Approved
0.7119 Intermediate Similarity NPD498 Approved
0.7105 Intermediate Similarity NPD968 Approved
0.7087 Intermediate Similarity NPD5736 Approved
0.7083 Intermediate Similarity NPD9493 Approved
0.708 Intermediate Similarity NPD9610 Approved
0.708 Intermediate Similarity NPD9608 Approved
0.7063 Intermediate Similarity NPD4339 Clinical (unspecified phase)
0.7059 Intermediate Similarity NPD1793 Approved
0.7059 Intermediate Similarity NPD1791 Approved
0.7054 Intermediate Similarity NPD4907 Clinical (unspecified phase)
0.7049 Intermediate Similarity NPD4093 Discontinued
0.7049 Intermediate Similarity NPD5691 Approved
0.7034 Intermediate Similarity NPD9379 Approved
0.7034 Intermediate Similarity NPD9377 Approved
0.7016 Intermediate Similarity NPD422 Phase 1
0.701 Intermediate Similarity NPD9087 Approved
0.7009 Intermediate Similarity NPD9280 Clinical (unspecified phase)
0.7 Intermediate Similarity NPD839 Approved
0.7 Intermediate Similarity NPD6407 Approved
0.7 Intermediate Similarity NPD6405 Approved
0.7 Intermediate Similarity NPD840 Approved
0.6992 Remote Similarity NPD1778 Approved
0.6992 Remote Similarity NPD2286 Discontinued
0.6992 Remote Similarity NPD1751 Approved
0.6983 Remote Similarity NPD9266 Approved
0.6983 Remote Similarity NPD2684 Approved
0.6983 Remote Similarity NPD74 Approved
0.6975 Remote Similarity NPD2229 Approved
0.6975 Remote Similarity NPD2228 Approved
0.6975 Remote Similarity NPD2234 Approved
0.697 Remote Similarity NPD2568 Approved
0.696 Remote Similarity NPD2232 Approved
0.696 Remote Similarity NPD2233 Approved
0.696 Remote Similarity NPD2561 Approved
0.696 Remote Similarity NPD2230 Approved
0.696 Remote Similarity NPD2562 Approved
0.6953 Remote Similarity NPD1712 Approved
0.6947 Remote Similarity NPD4060 Phase 1
0.6942 Remote Similarity NPD7325 Clinical (unspecified phase)
0.6935 Remote Similarity NPD3496 Discontinued
0.6929 Remote Similarity NPD4104 Clinical (unspecified phase)
0.6929 Remote Similarity NPD4103 Phase 2
0.6923 Remote Similarity NPD598 Approved
0.6923 Remote Similarity NPD601 Approved
0.6923 Remote Similarity NPD597 Approved
0.6912 Remote Similarity NPD5698 Clinical (unspecified phase)
0.6911 Remote Similarity NPD1357 Approved
0.6905 Remote Similarity NPD4659 Approved
0.69 Remote Similarity NPD9088 Approved
0.6899 Remote Similarity NPD1529 Clinical (unspecified phase)
0.6897 Remote Similarity NPD9264 Approved
0.6897 Remote Similarity NPD9267 Approved
0.6897 Remote Similarity NPD9263 Approved
0.6889 Remote Similarity NPD2029 Clinical (unspecified phase)
0.6889 Remote Similarity NPD5762 Approved
0.6889 Remote Similarity NPD5763 Approved
0.6887 Remote Similarity NPD9094 Approved
0.687 Remote Similarity NPD6663 Approved
0.687 Remote Similarity NPD1132 Approved
0.687 Remote Similarity NPD1136 Approved
0.687 Remote Similarity NPD1130 Approved
0.6866 Remote Similarity NPD651 Clinical (unspecified phase)
0.6866 Remote Similarity NPD1509 Clinical (unspecified phase)
0.686 Remote Similarity NPD7157 Approved
0.6842 Remote Similarity NPD4097 Suspended
0.6838 Remote Similarity NPD970 Clinical (unspecified phase)
0.6833 Remote Similarity NPD4869 Clinical (unspecified phase)
0.6833 Remote Similarity NPD1398 Phase 1
0.6829 Remote Similarity NPD1759 Phase 1
0.6829 Remote Similarity NPD9545 Approved
0.6825 Remote Similarity NPD2235 Phase 2
0.6825 Remote Similarity NPD2231 Phase 2
0.6822 Remote Similarity NPD1530 Clinical (unspecified phase)
0.6818 Remote Similarity NPD3620 Phase 2
0.6818 Remote Similarity NPD3619 Clinical (unspecified phase)
0.6814 Remote Similarity NPD3028 Approved
0.6791 Remote Similarity NPD3553 Approved
0.6791 Remote Similarity NPD3552 Approved
0.6791 Remote Similarity NPD3555 Approved
0.6791 Remote Similarity NPD3554 Approved
0.6786 Remote Similarity NPD9611 Approved
0.6786 Remote Similarity NPD9495 Approved
0.6786 Remote Similarity NPD9609 Approved
0.6786 Remote Similarity NPD9612 Approved
0.6767 Remote Similarity NPD5735 Approved
0.6752 Remote Similarity NPD9265 Clinical (unspecified phase)
0.675 Remote Similarity NPD821 Approved
0.675 Remote Similarity NPD7843 Approved
0.6748 Remote Similarity NPD1758 Phase 1
0.6746 Remote Similarity NPD3705 Approved
0.6741 Remote Similarity NPD7742 Approved
0.6741 Remote Similarity NPD7743 Approved
0.6741 Remote Similarity NPD1753 Discontinued
0.6739 Remote Similarity NPD3892 Phase 2
0.672 Remote Similarity NPD4589 Approved
0.6719 Remote Similarity NPD1283 Approved
0.6694 Remote Similarity NPD5283 Phase 1
0.6694 Remote Similarity NPD7741 Discontinued
0.6694 Remote Similarity NPD5303 Approved
0.6694 Remote Similarity NPD5304 Approved
0.6693 Remote Similarity NPD1608 Approved
0.6692 Remote Similarity NPD3059 Approved
0.6692 Remote Similarity NPD3061 Approved

Structure

External Identifiers

PubChem CID   73346135
ChEMBL   CHEMBL2419847
ZINC  

Physicochemical Properties

Molecular Weight:  182.09
ALogP:  -1.306
MLogP:  2.23
XLogP:  1.251
# Rotatable Bonds:  7
Polar Surface Area:  60.69
# H-Bond Aceptor:  2
# H-Bond Donor:  3
# Rings:  1
# Heavy Atoms:  13

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
Source Organisms  
Biological Activities  
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