Natural Product: NPC63083

Natural Product ID:  NPC63083
Common Name:   3-(3,4,5-Trimethoxyphenyl)Propan-1-Ol
IUPAC Name:   3-(3,4,5-trimethoxyphenyl)propan-1-ol
Synonyms:  
Molecular Formula:   C12H18O4
Standard InCHIKey:  IBRWTCISGCXHQZ-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C12H18O4/c1-14-10-7-9(5-4-6-13)8-11(15-2)12(10)16-3/h7-8,13H,4-6H2,1-3H3
Canonical SMILES:  OCCCc1cc(OC)c(c(c1)OC)OC
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
NPO5681 Acorus gramineus Species Acoraceae Eukaryota Rhizomes PMID[22951040]
NPO5681 Acorus gramineus Species Acoraceae Eukaryota TM-MC*
NPO8666 Acorus tatarinowii Species Acoraceae Eukaryota TM-MC*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT34 Cell Line BV-2 Mus musculus Activity = 96.3 % 22951040
NPT34 Cell Line BV-2 Mus musculus IC50 = 141740 nM 22951040
NPT81 Cell Line A549 Homo sapiens IC50 > 30000 nM 22951040
NPT146 Cell Line SK-OV-3 Homo sapiens IC50 > 30000 nM 22951040
NPT147 Cell Line SK-MEL-2 Homo sapiens IC50 > 30000 nM 22951040
NPT148 Cell Line HCT-15 Homo sapiens IC50 > 30000 nM 22951040

  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 NPC63083 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
0.9649 High Similarity NPC49341
0.9483 High Similarity NPC220598
0.9483 High Similarity NPC165375
0.9369 High Similarity NPC204120
0.9304 High Similarity NPC229401
0.9231 High Similarity NPC270326
0.9224 High Similarity NPC199023
0.9217 High Similarity NPC135961
0.9217 High Similarity NPC20674
0.9189 High Similarity NPC203924
0.9182 High Similarity NPC165386
0.9167 High Similarity NPC474119
0.9167 High Similarity NPC242032
0.9153 High Similarity NPC282496
0.9153 High Similarity NPC233526
0.9123 High Similarity NPC193067
0.9099 High Similarity NPC137685
0.9091 High Similarity NPC98631
0.9091 High Similarity NPC186843
0.9091 High Similarity NPC470213
0.9091 High Similarity NPC206615
0.9083 High Similarity NPC473960
0.906 High Similarity NPC166759
0.9052 High Similarity NPC308217
0.9052 High Similarity NPC475961
0.9052 High Similarity NPC254625
0.9043 High Similarity NPC259638
0.9016 High Similarity NPC226788
0.9016 High Similarity NPC470258
0.9016 High Similarity NPC469951
0.9016 High Similarity NPC170844
0.9016 High Similarity NPC218856
0.9016 High Similarity NPC476968
0.9016 High Similarity NPC190629
0.9016 High Similarity NPC210623
0.9016 High Similarity NPC222004
0.9016 High Similarity NPC469963
0.9016 High Similarity NPC273295
0.9016 High Similarity NPC3439
0.9016 High Similarity NPC285339
0.9016 High Similarity NPC202582
0.9 High Similarity NPC57490
0.9 High Similarity NPC203133
0.9 High Similarity NPC116907
0.9 High Similarity NPC208950
0.9 High Similarity NPC117214
0.9 High Similarity NPC221077
0.9 High Similarity NPC233410
0.9 High Similarity NPC17943
0.9 High Similarity NPC193544
0.9 High Similarity NPC173608
0.9 High Similarity NPC472093
0.9 High Similarity NPC251855
0.9 High Similarity NPC298757
0.9 High Similarity NPC105925
0.9 High Similarity NPC475169
0.8992 High Similarity NPC197757
0.8992 High Similarity NPC228922
0.8983 High Similarity NPC285289
0.8983 High Similarity NPC470804
0.8974 High Similarity NPC177475
0.8974 High Similarity NPC148615
0.8974 High Similarity NPC474565
0.8974 High Similarity NPC35071
0.8966 High Similarity NPC255675
0.8957 High Similarity NPC221049
0.8957 High Similarity NPC123948
0.8943 High Similarity NPC469614
0.8943 High Similarity NPC469612
0.8943 High Similarity NPC472338
0.8926 High Similarity NPC78974
0.8926 High Similarity NPC223953
0.8926 High Similarity NPC28730
0.8926 High Similarity NPC223136
0.8926 High Similarity NPC214406
0.8926 High Similarity NPC103823
0.8926 High Similarity NPC18924
0.8926 High Similarity NPC76451
0.8926 High Similarity NPC44748
0.8917 High Similarity NPC183446
0.8908 High Similarity NPC262253
0.8908 High Similarity NPC41562
0.8908 High Similarity NPC473411
0.8908 High Similarity NPC261661
0.8908 High Similarity NPC71579
0.8898 High Similarity NPC472596
0.8889 High Similarity NPC320987
0.8889 High Similarity NPC15805
0.8889 High Similarity NPC181969
0.8879 High Similarity NPC304208
0.8879 High Similarity NPC52464
0.8871 High Similarity NPC469625
0.8871 High Similarity NPC472597
0.8871 High Similarity NPC474017
0.8871 High Similarity NPC470095
0.8871 High Similarity NPC470096
0.8871 High Similarity NPC30043
0.8871 High Similarity NPC469613
0.8862 High Similarity NPC212015
0.8852 High Similarity NPC127587
0.8852 High Similarity NPC293054
0.8852 High Similarity NPC236791
0.8852 High Similarity NPC210355
0.8852 High Similarity NPC82679
0.8852 High Similarity NPC324112
0.8852 High Similarity NPC74817
0.8852 High Similarity NPC246620
0.8852 High Similarity NPC159968
0.8852 High Similarity NPC124452
0.8852 High Similarity NPC282000
0.8852 High Similarity NPC169474
0.8843 High Similarity NPC60885
0.8843 High Similarity NPC82483
0.8843 High Similarity NPC299584
0.8843 High Similarity NPC27352
0.8843 High Similarity NPC234400
0.8843 High Similarity NPC265483
0.8833 High Similarity NPC136319
0.8824 High Similarity NPC75713
0.8824 High Similarity NPC476343
0.8824 High Similarity NPC477886
0.8814 High Similarity NPC10932
0.8814 High Similarity NPC232084
0.8814 High Similarity NPC61516
0.8814 High Similarity NPC247364
0.8803 High Similarity NPC474214
0.88 High Similarity NPC253105
0.88 High Similarity NPC201587
0.88 High Similarity NPC16208
0.88 High Similarity NPC160991
0.88 High Similarity NPC7903
0.88 High Similarity NPC35932
0.88 High Similarity NPC184447
0.878 High Similarity NPC28765
0.878 High Similarity NPC154866
0.8761 High Similarity NPC168657
0.876 High Similarity NPC5796
0.876 High Similarity NPC206487
0.875 High Similarity NPC209567
0.875 High Similarity NPC71090
0.873 High Similarity NPC215833
0.873 High Similarity NPC263064
0.873 High Similarity NPC69513
0.873 High Similarity NPC475840
0.873 High Similarity NPC196937
0.8729 High Similarity NPC311595
0.8729 High Similarity NPC119949
0.8729 High Similarity NPC474320
0.8729 High Similarity NPC226629
0.8729 High Similarity NPC24474
0.872 High Similarity NPC309787
0.871 High Similarity NPC48315
0.871 High Similarity NPC10225
0.871 High Similarity NPC58164
0.8699 High Similarity NPC252131
0.8699 High Similarity NPC266555
0.8689 High Similarity NPC271985
0.8678 High Similarity NPC84086
0.8678 High Similarity NPC95168
0.8678 High Similarity NPC471693
0.8678 High Similarity NPC238810
0.8678 High Similarity NPC121115
0.8667 High Similarity NPC310373
0.8667 High Similarity NPC145780
0.8661 High Similarity NPC13745
0.8661 High Similarity NPC251981
0.8661 High Similarity NPC107478
0.8661 High Similarity NPC310854
0.8661 High Similarity NPC244983
0.8661 High Similarity NPC48863
0.8661 High Similarity NPC326095
0.8661 High Similarity NPC227894
0.8661 High Similarity NPC287745
0.8661 High Similarity NPC170694
0.8655 High Similarity NPC222175
0.8651 High Similarity NPC470270
0.8651 High Similarity NPC204215
0.8651 High Similarity NPC175067
0.8651 High Similarity NPC299144
0.8651 High Similarity NPC470752
0.8644 High Similarity NPC474040
0.8644 High Similarity NPC474612
0.864 High Similarity NPC192687
0.864 High Similarity NPC126836
0.864 High Similarity NPC51840
0.864 High Similarity NPC299221
0.864 High Similarity NPC224157
0.864 High Similarity NPC63574
0.864 High Similarity NPC234488
0.864 High Similarity NPC311680
0.8632 High Similarity NPC141090
0.8629 High Similarity NPC109275
0.8618 High Similarity NPC206882
0.8618 High Similarity NPC181361
0.8618 High Similarity NPC88297
0.8618 High Similarity NPC112571
0.8618 High Similarity NPC50683
0.8618 High Similarity NPC9891
0.8618 High Similarity NPC186845
0.8618 High Similarity NPC112596

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC63083 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
0.9016 High Similarity NPD3027 Phase 3
0.8525 High Similarity NPD2983 Phase 2
0.8525 High Similarity NPD2982 Phase 2
0.8522 High Similarity NPD228 Approved
0.8443 Intermediate Similarity NPD2981 Phase 2
0.84 Intermediate Similarity NPD3018 Phase 2
0.8359 Intermediate Similarity NPD1612 Clinical (unspecified phase)
0.8359 Intermediate Similarity NPD1613 Approved
0.8254 Intermediate Similarity NPD1530 Clinical (unspecified phase)
0.822 Intermediate Similarity NPD5283 Phase 1
0.8211 Intermediate Similarity NPD3705 Approved
0.8189 Intermediate Similarity NPD1529 Clinical (unspecified phase)
0.8115 Intermediate Similarity NPD1357 Approved
0.7949 Intermediate Similarity NPD2684 Approved
0.7891 Intermediate Similarity NPD6917 Clinical (unspecified phase)
0.7886 Intermediate Similarity NPD1548 Phase 1
0.7833 Intermediate Similarity NPD7843 Approved
0.7787 Intermediate Similarity NPD7157 Approved
0.7778 Intermediate Similarity NPD1610 Phase 2
0.7769 Intermediate Similarity NPD4908 Phase 1
0.7761 Intermediate Similarity NPD6111 Discontinued
0.7754 Intermediate Similarity NPD2219 Phase 1
0.7746 Intermediate Similarity NPD4005 Discontinued
0.7721 Intermediate Similarity NPD3540 Phase 1
0.7712 Intermediate Similarity NPD290 Approved
0.7661 Intermediate Similarity NPD5536 Phase 2
0.7656 Intermediate Similarity NPD4749 Approved
0.7656 Intermediate Similarity NPD4379 Clinical (unspecified phase)
0.7652 Intermediate Similarity NPD4907 Clinical (unspecified phase)
0.7652 Intermediate Similarity NPD6410 Clinical (unspecified phase)
0.7647 Intermediate Similarity NPD3539 Phase 1
0.7626 Intermediate Similarity NPD5307 Clinical (unspecified phase)
0.7609 Intermediate Similarity NPD4237 Approved
0.7609 Intermediate Similarity NPD4236 Phase 3
0.7586 Intermediate Similarity NPD940 Approved
0.7586 Intermediate Similarity NPD291 Approved
0.7586 Intermediate Similarity NPD37 Approved
0.7586 Intermediate Similarity NPD846 Approved
0.7552 Intermediate Similarity NPD1653 Approved
0.7537 Intermediate Similarity NPD3620 Phase 2
0.7537 Intermediate Similarity NPD3619 Clinical (unspecified phase)
0.7519 Intermediate Similarity NPD6859 Clinical (unspecified phase)
0.7518 Intermediate Similarity NPD4357 Discontinued
0.75 Intermediate Similarity NPD1091 Approved
0.75 Intermediate Similarity NPD1242 Phase 1
0.75 Intermediate Similarity NPD422 Phase 1
0.7482 Intermediate Similarity NPD3060 Approved
0.7481 Intermediate Similarity NPD230 Phase 1
0.7464 Intermediate Similarity NPD1375 Discontinued
0.7463 Intermediate Similarity NPD1726 Clinical (unspecified phase)
0.7448 Intermediate Similarity NPD4675 Approved
0.7448 Intermediate Similarity NPD4678 Approved
0.7447 Intermediate Similarity NPD7124 Phase 2
0.7432 Intermediate Similarity NPD4967 Phase 2
0.7432 Intermediate Similarity NPD4966 Approved
0.7432 Intermediate Similarity NPD4965 Approved
0.7417 Intermediate Similarity NPD1358 Approved
0.7407 Intermediate Similarity NPD1558 Phase 1
0.7398 Intermediate Similarity NPD821 Approved
0.7383 Intermediate Similarity NPD7975 Clinical (unspecified phase)
0.7365 Intermediate Similarity NPD6374 Clinical (unspecified phase)
0.7357 Intermediate Similarity NPD1652 Phase 2
0.7347 Intermediate Similarity NPD1934 Approved
0.7333 Intermediate Similarity NPD2674 Phase 3
0.7328 Intermediate Similarity NPD8651 Approved
0.7315 Intermediate Similarity NPD3882 Suspended
0.7313 Intermediate Similarity NPD4625 Phase 3
0.7297 Intermediate Similarity NPD2801 Approved
0.7295 Intermediate Similarity NPD4750 Phase 3
0.7295 Intermediate Similarity NPD3021 Approved
0.7295 Intermediate Similarity NPD3022 Approved
0.7293 Intermediate Similarity NPD9494 Approved
0.7279 Intermediate Similarity NPD5090 Approved
0.7279 Intermediate Similarity NPD5089 Approved
0.726 Intermediate Similarity NPD6055 Clinical (unspecified phase)
0.7248 Intermediate Similarity NPD3817 Phase 2
0.7241 Intermediate Similarity NPD6980 Clinical (unspecified phase)
0.7239 Intermediate Similarity NPD5752 Clinical (unspecified phase)
0.7237 Intermediate Similarity NPD7199 Phase 2
0.7234 Intermediate Similarity NPD6674 Discontinued
0.7219 Intermediate Similarity NPD6234 Discontinued
0.7217 Intermediate Similarity NPD9296 Approved
0.7209 Intermediate Similarity NPD1778 Approved
0.7192 Intermediate Similarity NPD3686 Approved
0.7192 Intermediate Similarity NPD3687 Approved
0.7181 Intermediate Similarity NPD2393 Clinical (unspecified phase)
0.7172 Intermediate Similarity NPD1349 Approved
0.7172 Intermediate Similarity NPD1351 Approved
0.7172 Intermediate Similarity NPD1350 Approved
0.7164 Intermediate Similarity NPD2861 Phase 2
0.7163 Intermediate Similarity NPD970 Clinical (unspecified phase)
0.7153 Intermediate Similarity NPD6143 Clinical (unspecified phase)
0.7153 Intermediate Similarity NPD1511 Approved
0.7153 Intermediate Similarity NPD2238 Phase 2
0.7153 Intermediate Similarity NPD5297 Approved
0.7143 Intermediate Similarity NPD2161 Phase 2
0.7132 Intermediate Similarity NPD5110 Phase 2
0.7132 Intermediate Similarity NPD5111 Phase 2
0.7132 Intermediate Similarity NPD3145 Approved
0.7132 Intermediate Similarity NPD5109 Approved
0.7132 Intermediate Similarity NPD3144 Approved
0.7122 Intermediate Similarity NPD4538 Approved
0.7122 Intermediate Similarity NPD4536 Approved
0.7122 Intermediate Similarity NPD4537 Clinical (unspecified phase)
0.7121 Intermediate Similarity NPD3600 Clinical (unspecified phase)
0.7113 Intermediate Similarity NPD5177 Phase 3
0.7113 Intermediate Similarity NPD4162 Approved
0.7113 Intermediate Similarity NPD5698 Clinical (unspecified phase)
0.7109 Intermediate Similarity NPD1408 Clinical (unspecified phase)
0.7103 Intermediate Similarity NPD1424 Approved
0.7103 Intermediate Similarity NPD4123 Phase 3
0.7101 Intermediate Similarity NPD3657 Discovery
0.7101 Intermediate Similarity NPD5124 Phase 1
0.7101 Intermediate Similarity NPD5123 Clinical (unspecified phase)
0.7097 Intermediate Similarity NPD6167 Clinical (unspecified phase)
0.7097 Intermediate Similarity NPD6168 Clinical (unspecified phase)
0.7097 Intermediate Similarity NPD6166 Phase 2
0.7092 Intermediate Similarity NPD7266 Discontinued
0.7087 Intermediate Similarity NPD6671 Approved
0.7086 Intermediate Similarity NPD4868 Clinical (unspecified phase)
0.7077 Intermediate Similarity NPD6516 Phase 2
0.7077 Intermediate Similarity NPD4626 Approved
0.7077 Intermediate Similarity NPD5846 Approved
0.7071 Intermediate Similarity NPD1510 Phase 2
0.7068 Intermediate Similarity NPD2922 Phase 1
0.7063 Intermediate Similarity NPD3892 Phase 2
0.7063 Intermediate Similarity NPD4110 Phase 3
0.7063 Intermediate Similarity NPD4109 Clinical (unspecified phase)
0.7059 Intermediate Similarity NPD2669 Clinical (unspecified phase)
0.7059 Intermediate Similarity NPD3179 Approved
0.7059 Intermediate Similarity NPD3180 Approved
0.7055 Intermediate Similarity NPD52 Approved
0.7055 Intermediate Similarity NPD1512 Approved
0.7055 Intermediate Similarity NPD7526 Approved
0.7055 Intermediate Similarity NPD5261 Clinical (unspecified phase)
0.7055 Intermediate Similarity NPD1940 Clinical (unspecified phase)
0.7055 Intermediate Similarity NPD7527 Clinical (unspecified phase)
0.7054 Intermediate Similarity NPD7534 Approved
0.7054 Intermediate Similarity NPD7533 Approved
0.705 Intermediate Similarity NPD1772 Clinical (unspecified phase)
0.7049 Intermediate Similarity NPD3134 Approved
0.7049 Intermediate Similarity NPD968 Approved
0.7042 Intermediate Similarity NPD7153 Discontinued
0.7039 Intermediate Similarity NPD4055 Discovery
0.7034 Intermediate Similarity NPD1774 Approved
0.7032 Intermediate Similarity NPD7184 Clinical (unspecified phase)
0.7029 Intermediate Similarity NPD1240 Approved
0.7029 Intermediate Similarity NPD4060 Phase 1
0.7023 Intermediate Similarity NPD3496 Discontinued
0.7016 Intermediate Similarity NPD556 Approved
0.7016 Intermediate Similarity NPD5451 Approved
0.7014 Intermediate Similarity NPD5241 Discontinued
0.7014 Intermediate Similarity NPD2677 Approved
0.7007 Intermediate Similarity NPD5718 Phase 2
0.7006 Intermediate Similarity NPD7228 Approved
0.7 Intermediate Similarity NPD5691 Approved
0.6992 Remote Similarity NPD3685 Discontinued
0.6986 Remote Similarity NPD3157 Approved
0.6986 Remote Similarity NPD3158 Phase 1
0.6985 Remote Similarity NPD596 Approved
0.6985 Remote Similarity NPD600 Approved
0.6978 Remote Similarity NPD447 Suspended
0.6978 Remote Similarity NPD5735 Approved
0.6968 Remote Similarity NPD4606 Clinical (unspecified phase)
0.6968 Remote Similarity NPD6232 Discontinued
0.6963 Remote Similarity NPD3691 Phase 2
0.6963 Remote Similarity NPD558 Phase 2
0.6963 Remote Similarity NPD6584 Phase 3
0.6963 Remote Similarity NPD3690 Phase 2
0.6962 Remote Similarity NPD7054 Approved
0.6962 Remote Similarity NPD5844 Phase 1
0.6957 Remote Similarity NPD839 Approved
0.6957 Remote Similarity NPD9365 Approved
0.6957 Remote Similarity NPD840 Approved
0.6954 Remote Similarity NPD5773 Approved
0.6954 Remote Similarity NPD5772 Approved
0.6954 Remote Similarity NPD4585 Approved
0.695 Remote Similarity NPD5588 Approved
0.695 Remote Similarity NPD5960 Phase 3
0.6947 Remote Similarity NPD9381 Approved
0.6947 Remote Similarity NPD2667 Approved
0.6947 Remote Similarity NPD2668 Approved
0.6947 Remote Similarity NPD9384 Approved
0.6944 Remote Similarity NPD6331 Phase 2
0.6934 Remote Similarity NPD7095 Approved
0.6929 Remote Similarity NPD6653 Approved
0.6929 Remote Similarity NPD1607 Approved
0.6923 Remote Similarity NPD2933 Approved
0.6923 Remote Similarity NPD2934 Approved
0.6923 Remote Similarity NPD1432 Clinical (unspecified phase)
0.6918 Remote Similarity NPD6799 Approved
0.6918 Remote Similarity NPD7472 Approved
0.6918 Remote Similarity NPD7074 Phase 3
0.6917 Remote Similarity NPD1608 Approved
0.6917 Remote Similarity NPD2235 Phase 2
0.6917 Remote Similarity NPD2231 Phase 2
0.6913 Remote Similarity NPD7261 Clinical (unspecified phase)
0.6908 Remote Similarity NPD5353 Approved
0.6908 Remote Similarity NPD2560 Approved
0.6908 Remote Similarity NPD2563 Approved

Structure

External Identifiers

PubChem CID   6428843
ChEMBL   CHEMBL2088632
ZINC  

Physicochemical Properties

Molecular Weight:  226.12
ALogP:  -0.8297
MLogP:  2.34
XLogP:  1.16
# Rotatable Bonds:  10
Polar Surface Area:  47.92
# H-Bond Aceptor:  1
# H-Bond Donor:  1
# Rings:  1
# Heavy Atoms:  16

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
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Biological Activities  
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