Natural Product: NPC114874

Natural Product ID:  NPC114874
Common Name:   Ginsenoside Rg1
IUPAC Name:   (2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Synonyms:   Ginsenoside Rg1
Molecular Formula:   C42H72O14
Standard InCHIKey:  YURJSTAIMNSZAE-HHNZYBFYSA-N
Standard InCHI:  InChI=1S/C42H72O14/c1-20(2)10-9-13-42(8,56-37-34(52)32(50)30(48)25(19-44)55-37)21-11-15-40(6)28(21)22(45)16-26-39(5)14-12-27(46)38(3,4)35(39)23(17-41(26,40)7)53-36-33(51)31(49)29(47)24(18-43)54-36/h10,21-37,43-52H,9,11-19H2,1-8H3/t21-,22+,23-,24+,25+,26+,27-,28-,29+,30+,31-,32-,33+,34+,35-,36+,37-,39+,40+,41+,42-/m0/s1
Canonical SMILES:  OC[C@H]1O[C@@H](O[C@H]2C[C@]3(C)[C@@H]([C@@]4([C@@H]2C(C)(C)[C@@H](O)CC4)C)C[C@H]([C@H]2[C@@]3(C)CC[C@@H]2[C@@](O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)O)[C@@H]([C@H]([C@@H]1O)O)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
NPO19635 Coreopsis nodosa Species Asteraceae Eukaryota UNPD*
NPO21854 Pterocladiella tenuis Species Gelidiaceae Eukaryota UNPD*
NPO210 Uvaria calamistrata Species Annonaceae Eukaryota UNPD*
NPO10540 Passiflora incarnata Species Passifloraceae Eukaryota UNPD*
NPO18805 Tripolium pannonicum Species Asteraceae Eukaryota UNPD*
NPO14255 Streptomyces flocculus Species Streptomycetaceae Bacteria UNPD*
NPO12684 Trigonella grandiflora Species Fabaceae Eukaryota UNPD*
NPO731 Panax schinseng Species Araliaceae Eukaryota UNPD*
NPO5189 Glycine tomentella Species Fabaceae Eukaryota UNPD*
NPO11642 Dacrydium cupressinum Species Podocarpaceae Eukaryota UNPD*
NPO11488 Alstonia muelleriana Species Apocynaceae Eukaryota UNPD*
NPO13166 Nicotiana undulata Species Solanaceae Eukaryota UNPD*
NPO21891 Panax notoginseng Species Araliaceae Eukaryota TCMSP*
NPO29141 Panax ginseng Species Araliaceae Eukaryota TCMSP*
NPO29660 Panacis japonici rhizoma NA NA NA TCMSP*
NPO14121 Panax ginseng Species Araliaceae Eukaryota TCMSP*
NPO13568 Hypoxylon rubiginosum Species Xylariaceae Eukaryota UNPD*
NPO29141 Panax ginseng Species Araliaceae Eukaryota TM-MC*
NPO28005 Panax japonicus Species Araliaceae Eukaryota TM-MC*
NPO21891 Panax notoginseng Species Araliaceae Eukaryota TM-MC*
NPO20712 Panax quinquefolius Species Araliaceae Eukaryota TM-MC*
NPO29141 Panax ginseng Species Araliaceae Eukaryota TCMID*
NPO20712 Panax quinquefolius Species Araliaceae Eukaryota TCMID*
NPO14354 Artemisia cina Species Asteraceae Eukaryota UNPD*
NPO25128 Panax vietnamensis Species Araliaceae Eukaryota Vietnam PMID[11325227]
NPO28005.2 Panax japonicus var. major (burk.) wu et feng Varieties Araliaceae Eukaryota Roots PMID[21417387]
NPO11248 Tachigalia paniculata NA NA NA UNPD*
NPO22666 Haematococcus lacustris Species Haematococcaceae Eukaryota UNPD*
NPO7998 Senecio paludaffinis Species Asteraceae Eukaryota UNPD*
NPO28005.2 Panax japonicus var. major (burk.) wu et feng Varieties Araliaceae Eukaryota Root PMID[21417387]
NPO12001 Saccharomyces pastori Species Saccharomycetaceae Eukaryota UNPD*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT993 Cell Line Hepatocyte Mus musculus Survival = 41.6 % 11325227
NPT993 Cell Line Hepatocyte Mus musculus Survival = 48.3 % 11325227
NPT993 Cell Line Hepatocyte Mus musculus Survival = 42 % 11325227
NPT993 Cell Line Hepatocyte Mus musculus Inhibition = 39.3 % 11325227
NPT993 Cell Line Hepatocyte Mus musculus Inhibition = 61.4 % 11325227
NPT993 Cell Line Hepatocyte Mus musculus Inhibition = 40.6 % 11325227
NPT993 Cell Line Hepatocyte Mus musculus Activity = 16.7 % 11325227
NPT993 Cell Line Hepatocyte Mus musculus Activity = 26.2 % 11325227
NPT993 Cell Line Hepatocyte Mus musculus Activity = 17.3 % 11325227
NPT993 Cell Line Hepatocyte Mus musculus IC50 = 111000 nM 11325227
NPT136 Cell Line SK-N-SH Homo sapiens Activity = 107.3 % 12350149
NPT32 Organism Mus musculus Mus musculus Inhibition = 30 % 12880307
NPT32 Organism Mus musculus Mus musculus Inhibition = 12 % 12880307
NPT2 Others Unspecified Inhibition = 14.1 % 21417387
NPT2 Others Unspecified Inhibition = 19 % 21417387
NPT367 Cell Line MDA-N Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT368 Cell Line SN12C Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT370 Cell Line NCI-H23 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT369 Cell Line ACHN Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT371 Cell Line UO-31 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT372 Cell Line HOP-92 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT116 Cell Line HL-60 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT90 Cell Line DU-145 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT374 Cell Line SF-539 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT373 Cell Line SK-MEL-5 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT375 Cell Line Malme-3M Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT376 Cell Line A498 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT111 Cell Line K562 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT377 Cell Line OVCAR-3 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT379 Cell Line HOP-62 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT380 Cell Line U-251 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT381 Cell Line OVCAR-8 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT382 Cell Line OVCAR-5 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT383 Cell Line SNB-19 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT82 Cell Line MDA-MB-231 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT385 Cell Line SR Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT384 Cell Line TK-10 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT323 Cell Line SW-620 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT455 Cell Line NCI-H522 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT386 Cell Line KM12 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT387 Cell Line M14 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT389 Cell Line RPMI-8226 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT388 Cell Line NCI-H322M Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT390 Cell Line LOX IMVI Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT456 Cell Line OVCAR-4 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT457 Cell Line BT-549 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT147 Cell Line SK-MEL-2 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT81 Cell Line A549 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT392 Cell Line SNB-75 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT391 Cell Line HCC 2998 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT393 Cell Line HCT-116 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT148 Cell Line HCT-15 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT395 Cell Line SF-268 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT394 Cell Line EKVX Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT83 Cell Line MCF7 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT306 Cell Line PC-3 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT146 Cell Line SK-OV-3 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT396 Cell Line T47D Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT397 Cell Line NCI-H460 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT398 Cell Line UACC-62 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT308 Cell Line CAKI-1 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT400 Cell Line MDA-MB-435 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT458 Cell Line IGROV-1 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT399 Cell Line SF-295 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT402 Cell Line Hs-578T Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT401 Cell Line 786-0 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT403 Cell Line UACC-257 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT404 Cell Line CCRF-CEM Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT405 Cell Line NCI-H226 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT139 Cell Line HT-29 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT170 Cell Line SK-MEL-28 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT407 Cell Line COLO 205 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT406 Cell Line RXF 393 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT2 Others Unspecified Activity = 20.97 % 21956953
NPT2 Others Unspecified Activity = 98 % 21956953

  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 NPC114874 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
1.0 High Similarity NPC155010
1.0 High Similarity NPC31907
1.0 High Similarity NPC286969
1.0 High Similarity NPC120123
1.0 High Similarity NPC189852
1.0 High Similarity NPC473020
1.0 High Similarity NPC211879
1.0 High Similarity NPC8039
1.0 High Similarity NPC16520
1.0 High Similarity NPC131479
1.0 High Similarity NPC157659
1.0 High Similarity NPC245280
1.0 High Similarity NPC472252
0.9896 High Similarity NPC273879
0.9896 High Similarity NPC165033
0.9895 High Similarity NPC312553
0.9895 High Similarity NPC288694
0.9895 High Similarity NPC159036
0.9794 High Similarity NPC127801
0.9794 High Similarity NPC152584
0.9794 High Similarity NPC269627
0.9794 High Similarity NPC194842
0.9794 High Similarity NPC160816
0.9794 High Similarity NPC208477
0.9794 High Similarity NPC208594
0.9794 High Similarity NPC69737
0.9792 High Similarity NPC16573
0.9789 High Similarity NPC47566
0.9789 High Similarity NPC129372
0.9789 High Similarity NPC4831
0.9789 High Similarity NPC88000
0.9789 High Similarity NPC472023
0.9789 High Similarity NPC160734
0.9789 High Similarity NPC309425
0.9694 High Similarity NPC181467
0.9694 High Similarity NPC208650
0.9694 High Similarity NPC63368
0.9694 High Similarity NPC14946
0.9694 High Similarity NPC231340
0.9691 High Similarity NPC470885
0.9691 High Similarity NPC221562
0.9691 High Similarity NPC187400
0.9688 High Similarity NPC136816
0.9684 High Similarity NPC473200
0.9684 High Similarity NPC7341
0.9596 High Similarity NPC159005
0.9596 High Similarity NPC220427
0.9596 High Similarity NPC38217
0.9596 High Similarity NPC472988
0.9596 High Similarity NPC246124
0.9596 High Similarity NPC180183
0.9596 High Similarity NPC6931
0.9588 High Similarity NPC213190
0.9579 High Similarity NPC280825
0.9579 High Similarity NPC234287
0.95 High Similarity NPC125361
0.95 High Similarity NPC296761
0.95 High Similarity NPC154085
0.95 High Similarity NPC51925
0.95 High Similarity NPC43976
0.9495 High Similarity NPC473469
0.9495 High Similarity NPC190395
0.9495 High Similarity NPC234160
0.94 High Similarity NPC472897
0.94 High Similarity NPC472896
0.94 High Similarity NPC7213
0.9394 High Similarity NPC309448
0.9394 High Similarity NPC242748
0.9394 High Similarity NPC472899
0.9394 High Similarity NPC472900
0.9394 High Similarity NPC473199
0.9394 High Similarity NPC472898
0.9388 High Similarity NPC473198
0.9368 High Similarity NPC472989
0.9314 High Similarity NPC473021
0.9314 High Similarity NPC472987
0.9314 High Similarity NPC65167
0.9307 High Similarity NPC302057
0.9286 High Similarity NPC272015
0.9278 High Similarity NPC282669
0.9216 High Similarity NPC472717
0.9208 High Similarity NPC235824
0.92 High Similarity NPC473923
0.92 High Similarity NPC474569
0.92 High Similarity NPC473476
0.9184 High Similarity NPC117714
0.9184 High Similarity NPC263756
0.9135 High Similarity NPC476693
0.9126 High Similarity NPC472715
0.9126 High Similarity NPC114188
0.9126 High Similarity NPC197231
0.9118 High Similarity NPC476835
0.9118 High Similarity NPC157530
0.9118 High Similarity NPC472901
0.9118 High Similarity NPC14630
0.9118 High Similarity NPC250089
0.91 High Similarity NPC476361
0.91 High Similarity NPC476360
0.91 High Similarity NPC312774
0.91 High Similarity NPC475365
0.91 High Similarity NPC75608
0.91 High Similarity NPC475521
0.9091 High Similarity NPC76497
0.9091 High Similarity NPC256133
0.9091 High Similarity NPC213674
0.9091 High Similarity NPC30289
0.9072 High Similarity NPC243728
0.9072 High Similarity NPC473890
0.9038 High Similarity NPC475312
0.9038 High Similarity NPC19888
0.9038 High Similarity NPC472716
0.902 High Similarity NPC476539
0.902 High Similarity NPC476538
0.902 High Similarity NPC476541
0.902 High Similarity NPC476540
0.901 High Similarity NPC181845
0.901 High Similarity NPC26798
0.9 High Similarity NPC162354
0.9 High Similarity NPC123796
0.898 High Similarity NPC5358
0.898 High Similarity NPC216260
0.898 High Similarity NPC158088
0.8952 High Similarity NPC476671
0.8932 High Similarity NPC477027
0.8932 High Similarity NPC477026
0.8932 High Similarity NPC40440
0.8932 High Similarity NPC475670
0.8932 High Similarity NPC70204
0.8932 High Similarity NPC42482
0.8932 High Similarity NPC306131
0.8922 High Similarity NPC14704
0.8922 High Similarity NPC33053
0.8922 High Similarity NPC305423
0.8922 High Similarity NPC230507
0.8922 High Similarity NPC113044
0.8922 High Similarity NPC161676
0.8922 High Similarity NPC470432
0.8922 High Similarity NPC94272
0.8922 High Similarity NPC226642
0.8922 High Similarity NPC283829
0.8911 High Similarity NPC230948
0.8911 High Similarity NPC93352
0.8911 High Similarity NPC54521
0.8911 High Similarity NPC473734
0.8911 High Similarity NPC148603
0.8911 High Similarity NPC471434
0.8911 High Similarity NPC173583
0.8911 High Similarity NPC473127
0.8911 High Similarity NPC57065
0.8911 High Similarity NPC109792
0.8911 High Similarity NPC110656
0.8911 High Similarity NPC203354
0.8911 High Similarity NPC471435
0.8879 High Similarity NPC20979
0.8879 High Similarity NPC476690
0.8879 High Similarity NPC100048
0.8878 High Similarity NPC76486
0.8868 High Similarity NPC477810
0.8857 High Similarity NPC210420
0.8857 High Similarity NPC474265
0.8846 High Similarity NPC103627
0.8846 High Similarity NPC170974
0.8846 High Similarity NPC191439
0.8835 High Similarity NPC98696
0.8835 High Similarity NPC295980
0.8835 High Similarity NPC475634
0.8824 High Similarity NPC173859
0.8824 High Similarity NPC138057
0.8824 High Similarity NPC470512
0.8812 High Similarity NPC473124
0.8812 High Similarity NPC99627
0.8812 High Similarity NPC473123
0.8812 High Similarity NPC473129
0.88 High Similarity NPC267510
0.88 High Similarity NPC31346
0.88 High Similarity NPC470434
0.8796 High Similarity NPC476692
0.8796 High Similarity NPC10366
0.8796 High Similarity NPC476691
0.8788 High Similarity NPC476895
0.8785 High Similarity NPC146652
0.8776 High Similarity NPC207617
0.8776 High Similarity NPC90583
0.8774 High Similarity NPC144068
0.8763 High Similarity NPC72817
0.8763 High Similarity NPC477927
0.8763 High Similarity NPC305160
0.8762 High Similarity NPC294129
0.8762 High Similarity NPC477032
0.8762 High Similarity NPC124677
0.8762 High Similarity NPC477028
0.8762 High Similarity NPC13190
0.8762 High Similarity NPC476547
0.8762 High Similarity NPC475247
0.875 High Similarity NPC285253
0.875 High Similarity NPC475550
0.875 High Similarity NPC224098
0.875 High Similarity NPC150372
0.875 High Similarity NPC249265
0.875 High Similarity NPC248746

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC114874 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
0.8636 High Similarity NPD8294 Approved
0.8636 High Similarity NPD8377 Approved
0.8559 High Similarity NPD8296 Approved
0.8559 High Similarity NPD8033 Approved
0.8559 High Similarity NPD8335 Approved
0.8559 High Similarity NPD8379 Approved
0.8559 High Similarity NPD8378 Approved
0.8559 High Similarity NPD8380 Approved
0.8288 Intermediate Similarity NPD7327 Approved
0.8288 Intermediate Similarity NPD7328 Approved
0.8214 Intermediate Similarity NPD7516 Approved
0.81 Intermediate Similarity NPD8171 Discontinued
0.8091 Intermediate Similarity NPD8133 Approved
0.7913 Intermediate Similarity NPD7503 Approved
0.787 Intermediate Similarity NPD6412 Phase 2
0.7797 Intermediate Similarity NPD7507 Approved
0.7789 Intermediate Similarity NPD7525 Registered
0.7727 Intermediate Similarity NPD8132 Clinical (unspecified phase)
0.7627 Intermediate Similarity NPD8328 Phase 3
0.7603 Intermediate Similarity NPD7319 Approved
0.7565 Intermediate Similarity NPD8295 Clinical (unspecified phase)
0.7377 Intermediate Similarity NPD7736 Approved
0.7364 Intermediate Similarity NPD8170 Clinical (unspecified phase)
0.7321 Intermediate Similarity NPD6686 Approved
0.732 Intermediate Similarity NPD7645 Phase 2
0.728 Intermediate Similarity NPD8449 Approved
0.7255 Intermediate Similarity NPD7524 Approved
0.725 Intermediate Similarity NPD6370 Approved
0.7222 Intermediate Similarity NPD8450 Suspended
0.7154 Intermediate Similarity NPD8293 Discontinued
0.7129 Intermediate Similarity NPD7338 Clinical (unspecified phase)
0.7083 Intermediate Similarity NPD6054 Approved
0.7083 Intermediate Similarity NPD6059 Approved
0.7071 Intermediate Similarity NPD6928 Phase 2
0.7064 Intermediate Similarity NPD7638 Approved
0.703 Intermediate Similarity NPD6695 Phase 3
0.7 Intermediate Similarity NPD7640 Approved
0.7 Intermediate Similarity NPD7639 Approved
0.6923 Remote Similarity NPD7750 Discontinued
0.6923 Remote Similarity NPD8297 Approved
0.6923 Remote Similarity NPD6882 Approved
0.6907 Remote Similarity NPD7339 Approved
0.6907 Remote Similarity NPD6942 Approved
0.6885 Remote Similarity NPD6016 Approved
0.6885 Remote Similarity NPD8516 Approved
0.6885 Remote Similarity NPD8513 Phase 3
0.6885 Remote Similarity NPD6015 Approved
0.6885 Remote Similarity NPD8515 Approved
0.6885 Remote Similarity NPD8517 Approved
0.6855 Remote Similarity NPD7492 Approved
0.6838 Remote Similarity NPD7625 Phase 1
0.6837 Remote Similarity NPD6933 Approved
0.6833 Remote Similarity NPD6009 Approved
0.6829 Remote Similarity NPD5988 Approved
0.6822 Remote Similarity NPD8035 Phase 2
0.6822 Remote Similarity NPD8034 Phase 2
0.6803 Remote Similarity NPD6319 Approved
0.68 Remote Similarity NPD6616 Approved
0.6774 Remote Similarity NPD6067 Discontinued
0.6746 Remote Similarity NPD7078 Approved
0.6737 Remote Similarity NPD4267 Clinical (unspecified phase)
0.6733 Remote Similarity NPD6931 Approved
0.6733 Remote Similarity NPD6930 Phase 2
0.6723 Remote Similarity NPD4632 Approved
0.6697 Remote Similarity NPD7748 Approved
0.6696 Remote Similarity NPD6675 Approved
0.6696 Remote Similarity NPD7128 Approved
0.6696 Remote Similarity NPD6402 Approved
0.6696 Remote Similarity NPD5739 Approved
0.6667 Remote Similarity NPD3701 Clinical (unspecified phase)
0.6667 Remote Similarity NPD6372 Approved
0.6667 Remote Similarity NPD6373 Approved
0.6667 Remote Similarity NPD7902 Approved
0.6634 Remote Similarity NPD6929 Approved
0.6633 Remote Similarity NPD1811 Approved
0.6633 Remote Similarity NPD6924 Approved
0.6633 Remote Similarity NPD1810 Approved
0.6633 Remote Similarity NPD6926 Approved
0.6606 Remote Similarity NPD6399 Phase 3
0.6604 Remote Similarity NPD4751 Clinical (unspecified phase)
0.66 Remote Similarity NPD6932 Approved
0.6581 Remote Similarity NPD7320 Approved
0.6581 Remote Similarity NPD6881 Approved
0.6581 Remote Similarity NPD6899 Approved
0.6571 Remote Similarity NPD7520 Clinical (unspecified phase)
0.6562 Remote Similarity NPD6033 Approved
0.6557 Remote Similarity NPD7115 Discovery
0.6555 Remote Similarity NPD8130 Phase 1
0.6555 Remote Similarity NPD6649 Approved
0.6555 Remote Similarity NPD8413 Clinical (unspecified phase)
0.6555 Remote Similarity NPD6650 Approved
0.6518 Remote Similarity NPD4755 Approved
0.6514 Remote Similarity NPD7515 Phase 2
0.6514 Remote Similarity NPD7087 Discontinued
0.6496 Remote Similarity NPD5697 Approved
0.6496 Remote Similarity NPD5701 Approved
0.6481 Remote Similarity NPD5328 Approved
0.6476 Remote Similarity NPD4786 Approved
0.6471 Remote Similarity NPD6683 Phase 2
0.6471 Remote Similarity NPD4634 Approved
0.6471 Remote Similarity NPD7290 Approved
0.6471 Remote Similarity NPD7102 Approved
0.6471 Remote Similarity NPD6883 Approved
0.6455 Remote Similarity NPD4202 Approved
0.6436 Remote Similarity NPD5776 Phase 2
0.6436 Remote Similarity NPD6925 Approved
0.6435 Remote Similarity NPD7632 Discontinued
0.6429 Remote Similarity NPD4243 Approved
0.6422 Remote Similarity NPD3168 Discontinued
0.6417 Remote Similarity NPD6869 Approved
0.6417 Remote Similarity NPD6617 Approved
0.6417 Remote Similarity NPD6847 Approved
0.6415 Remote Similarity NPD6893 Approved
0.6408 Remote Similarity NPD7509 Discontinued
0.6408 Remote Similarity NPD7514 Phase 3
0.6404 Remote Similarity NPD5286 Approved
0.6404 Remote Similarity NPD4696 Approved
0.6404 Remote Similarity NPD5285 Approved
0.6404 Remote Similarity NPD4700 Approved
0.6396 Remote Similarity NPD7901 Clinical (unspecified phase)
0.6396 Remote Similarity NPD7900 Approved
0.6387 Remote Similarity NPD6012 Approved
0.6387 Remote Similarity NPD6013 Approved
0.6387 Remote Similarity NPD6014 Approved
0.6387 Remote Similarity NPD4061 Clinical (unspecified phase)
0.6378 Remote Similarity NPD7604 Phase 2
0.6373 Remote Similarity NPD7145 Approved
0.6372 Remote Similarity NPD6083 Phase 2
0.6372 Remote Similarity NPD6084 Phase 2
0.6364 Remote Similarity NPD6079 Approved
0.6355 Remote Similarity NPD3618 Phase 1
0.6349 Remote Similarity NPD5983 Phase 2
0.6339 Remote Similarity NPD7991 Discontinued
0.6327 Remote Similarity NPD2254 Approved
0.6327 Remote Similarity NPD2687 Approved
0.6327 Remote Similarity NPD2686 Approved
0.6316 Remote Similarity NPD4225 Approved
0.6303 Remote Similarity NPD6011 Approved
0.6303 Remote Similarity NPD5345 Clinical (unspecified phase)
0.63 Remote Similarity NPD4785 Approved
0.63 Remote Similarity NPD4784 Approved
0.6293 Remote Similarity NPD5224 Approved
0.6293 Remote Similarity NPD5225 Approved
0.6293 Remote Similarity NPD5226 Approved
0.6293 Remote Similarity NPD4633 Approved
0.6293 Remote Similarity NPD5211 Phase 2
0.6286 Remote Similarity NPD3667 Approved
0.6281 Remote Similarity NPD6401 Clinical (unspecified phase)
0.6279 Remote Similarity NPD6336 Discontinued
0.6271 Remote Similarity NPD4767 Approved
0.6271 Remote Similarity NPD4768 Approved
0.6271 Remote Similarity NPD6008 Approved
0.6263 Remote Similarity NPD7150 Approved
0.6263 Remote Similarity NPD7151 Approved
0.6263 Remote Similarity NPD7152 Approved
0.625 Remote Similarity NPD7332 Phase 2
0.625 Remote Similarity NPD4748 Discontinued
0.6239 Remote Similarity NPD5175 Approved
0.6239 Remote Similarity NPD5174 Approved
0.6226 Remote Similarity NPD3669 Approved
0.6226 Remote Similarity NPD3670 Clinical (unspecified phase)
0.6224 Remote Similarity NPD6922 Approved
0.6224 Remote Similarity NPD6923 Approved
0.6216 Remote Similarity NPD7637 Suspended
0.621 Remote Similarity NPD6940 Discontinued
0.6207 Remote Similarity NPD5223 Approved
0.6207 Remote Similarity NPD5344 Discontinued
0.6207 Remote Similarity NPD4159 Approved
0.6198 Remote Similarity NPD5955 Clinical (unspecified phase)
0.619 Remote Similarity NPD6898 Phase 1
0.619 Remote Similarity NPD6902 Approved
0.6186 Remote Similarity NPD5141 Approved
0.6182 Remote Similarity NPD6051 Approved
0.6182 Remote Similarity NPD4753 Phase 2
0.6174 Remote Similarity NPD8029 Clinical (unspecified phase)
0.6167 Remote Similarity NPD8174 Phase 2
0.6167 Remote Similarity NPD4729 Approved
0.6167 Remote Similarity NPD4730 Approved
0.6162 Remote Similarity NPD7143 Approved
0.6162 Remote Similarity NPD7144 Approved
0.614 Remote Similarity NPD5220 Clinical (unspecified phase)
0.614 Remote Similarity NPD4697 Phase 3
0.614 Remote Similarity NPD5221 Approved
0.614 Remote Similarity NPD5222 Approved
0.6107 Remote Similarity NPD8074 Phase 3
0.6102 Remote Similarity NPD4754 Approved
0.6091 Remote Similarity NPD7513 Clinical (unspecified phase)
0.609 Remote Similarity NPD5956 Approved
0.6087 Remote Similarity NPD5173 Approved
0.608 Remote Similarity NPD6274 Approved
0.6078 Remote Similarity NPD4190 Phase 3
0.6078 Remote Similarity NPD5275 Approved
0.6066 Remote Similarity NPD5247 Approved
0.6066 Remote Similarity NPD5248 Approved
0.6066 Remote Similarity NPD5250 Approved
0.6066 Remote Similarity NPD5249 Phase 3
0.6066 Remote Similarity NPD5251 Approved
0.6063 Remote Similarity NPD7100 Approved
0.6063 Remote Similarity NPD7101 Approved
0.6058 Remote Similarity NPD6697 Approved

Structure

External Identifiers

PubChem CID   441923
ChEMBL   CHEMBL501637
ZINC  

Physicochemical Properties

Molecular Weight:  800.49
ALogP:  -1.7252
MLogP:  4.54
XLogP:  3.873
# Rotatable Bonds:  28
Polar Surface Area:  239.22
# H-Bond Aceptor:  14
# H-Bond Donor:  10
# Rings:  6
# Heavy Atoms:  56

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Biological Activities  
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