Natural Product: NPC113862

Natural Product ID:  NPC113862
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C24H30Br2O7
Standard InCHIKey:  KMTKKULOWMDTND-BUBHHJDNSA-N
Standard InCHI:  InChI=1S/C24H30Br2O7/c1-11-9-12-14(18(28-3)22(32-7)20(30-5)16(12)25)15-13(10-24(11,2)27)17(26)21(31-6)23(33-8)19(15)29-4/h11,27H,9-10H2,1-8H3/t11-,24-/m0/s1
Canonical SMILES:  COc1c(OC)c2c3c(C[C@@H]([C@@](Cc2c(c1OC)Br)(C)O)C)c(Br)c(c(c3OC)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
NPO8187 Schisandra chinensis Species Schisandraceae Eukaryota HerDing*
NPO8367 Fructus schiandrae NA NA NA HerDing*
NPO8187 Schisandra chinensis Species Schisandraceae Eukaryota TCMID*
NPO8367 Fructus schiandrae NA NA NA TCMID*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified Survival = 54.2 % 24602900

  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 NPC113862 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
0.8138 Intermediate Similarity NPC102256
0.8117 Intermediate Similarity NPC152947
0.7973 Intermediate Similarity NPC214853
0.7973 Intermediate Similarity NPC180602
0.7973 Intermediate Similarity NPC240279
0.7973 Intermediate Similarity NPC55239
0.7905 Intermediate Similarity NPC469659
0.7905 Intermediate Similarity NPC56764
0.7905 Intermediate Similarity NPC206737
0.7905 Intermediate Similarity NPC7515
0.7905 Intermediate Similarity NPC289258
0.7905 Intermediate Similarity NPC188378
0.7905 Intermediate Similarity NPC276026
0.7905 Intermediate Similarity NPC555
0.7867 Intermediate Similarity NPC168680
0.7862 Intermediate Similarity NPC149008
0.7862 Intermediate Similarity NPC283114
0.7862 Intermediate Similarity NPC207702
0.7829 Intermediate Similarity NPC89341
0.7815 Intermediate Similarity NPC160932
0.7815 Intermediate Similarity NPC53722
0.7815 Intermediate Similarity NPC201404
0.7815 Intermediate Similarity NPC290714
0.78 Intermediate Similarity NPC133025
0.7792 Intermediate Similarity NPC109346
0.7748 Intermediate Similarity NPC3072
0.7748 Intermediate Similarity NPC86605
0.7748 Intermediate Similarity NPC46277
0.7748 Intermediate Similarity NPC156948
0.7748 Intermediate Similarity NPC301765
0.7703 Intermediate Similarity NPC184928
0.7703 Intermediate Similarity NPC141493
0.7697 Intermediate Similarity NPC471183
0.7632 Intermediate Similarity NPC156356
0.7607 Intermediate Similarity NPC38980
0.76 Intermediate Similarity NPC244890
0.755 Intermediate Similarity NPC145722
0.755 Intermediate Similarity NPC185680
0.755 Intermediate Similarity NPC256776
0.7548 Intermediate Similarity NPC470917
0.7548 Intermediate Similarity NPC184641
0.7548 Intermediate Similarity NPC230538
0.7548 Intermediate Similarity NPC133934
0.7548 Intermediate Similarity NPC103637
0.7548 Intermediate Similarity NPC184684
0.7548 Intermediate Similarity NPC36531
0.7548 Intermediate Similarity NPC229172
0.7546 Intermediate Similarity NPC475697
0.7517 Intermediate Similarity NPC192687
0.7517 Intermediate Similarity NPC126836
0.7517 Intermediate Similarity NPC224157
0.75 Intermediate Similarity NPC324962
0.75 Intermediate Similarity NPC469630
0.7485 Intermediate Similarity NPC474535
0.7483 Intermediate Similarity NPC223953
0.7483 Intermediate Similarity NPC32778
0.7452 Intermediate Similarity NPC239254
0.7452 Intermediate Similarity NPC73467
0.7452 Intermediate Similarity NPC172171
0.7452 Intermediate Similarity NPC87883
0.7452 Intermediate Similarity NPC121661
0.7451 Intermediate Similarity NPC205442
0.7451 Intermediate Similarity NPC32189
0.7451 Intermediate Similarity NPC202846
0.7451 Intermediate Similarity NPC143139
0.745 Intermediate Similarity NPC190144
0.7434 Intermediate Similarity NPC125649
0.7434 Intermediate Similarity NPC209199
0.7432 Intermediate Similarity NPC471986
0.7432 Intermediate Similarity NPC242032
0.7421 Intermediate Similarity NPC137352
0.7421 Intermediate Similarity NPC183083
0.7421 Intermediate Similarity NPC295297
0.7417 Intermediate Similarity NPC475856
0.7417 Intermediate Similarity NPC6451
0.7417 Intermediate Similarity NPC303011
0.7415 Intermediate Similarity NPC105925
0.7405 Intermediate Similarity NPC166506
0.7405 Intermediate Similarity NPC197352
0.7405 Intermediate Similarity NPC110763
0.7405 Intermediate Similarity NPC475868
0.7405 Intermediate Similarity NPC189239
0.7403 Intermediate Similarity NPC865
0.7403 Intermediate Similarity NPC266006
0.74 Intermediate Similarity NPC258483
0.7386 Intermediate Similarity NPC10314
0.7386 Intermediate Similarity NPC241241
0.7386 Intermediate Similarity NPC313081
0.7386 Intermediate Similarity NPC294884
0.7386 Intermediate Similarity NPC200557
0.7386 Intermediate Similarity NPC108198
0.7386 Intermediate Similarity NPC158142
0.7386 Intermediate Similarity NPC69029
0.7383 Intermediate Similarity NPC154866
0.7372 Intermediate Similarity NPC118794
0.7368 Intermediate Similarity NPC163560
0.7365 Intermediate Similarity NPC76451
0.7358 Intermediate Similarity NPC154971
0.7358 Intermediate Similarity NPC474054
0.7358 Intermediate Similarity NPC252286
0.7355 Intermediate Similarity NPC230124
0.7355 Intermediate Similarity NPC212942
0.7355 Intermediate Similarity NPC184613
0.7355 Intermediate Similarity NPC6300
0.7355 Intermediate Similarity NPC79622
0.7355 Intermediate Similarity NPC29868
0.7355 Intermediate Similarity NPC114171
0.7351 Intermediate Similarity NPC45715
0.7351 Intermediate Similarity NPC12275
0.7351 Intermediate Similarity NPC474356
0.7351 Intermediate Similarity NPC232275
0.7338 Intermediate Similarity NPC30632
0.7333 Intermediate Similarity NPC474614
0.7329 Intermediate Similarity NPC7398
0.732 Intermediate Similarity NPC160697
0.732 Intermediate Similarity NPC245386
0.7315 Intermediate Similarity NPC202904
0.7315 Intermediate Similarity NPC127587
0.7315 Intermediate Similarity NPC74817
0.7315 Intermediate Similarity NPC236791
0.7315 Intermediate Similarity NPC169474
0.7315 Intermediate Similarity NPC82679
0.7315 Intermediate Similarity NPC159968
0.7315 Intermediate Similarity NPC189248
0.7315 Intermediate Similarity NPC324112
0.7315 Intermediate Similarity NPC293054
0.7315 Intermediate Similarity NPC282000
0.7315 Intermediate Similarity NPC246620
0.7315 Intermediate Similarity NPC266555
0.7315 Intermediate Similarity NPC124452
0.7308 Intermediate Similarity NPC12668
0.7308 Intermediate Similarity NPC308768
0.7303 Intermediate Similarity NPC161958
0.7303 Intermediate Similarity NPC14224
0.729 Intermediate Similarity NPC22902
0.729 Intermediate Similarity NPC242715
0.729 Intermediate Similarity NPC56329
0.7285 Intermediate Similarity NPC311680
0.7285 Intermediate Similarity NPC234488
0.7285 Intermediate Similarity NPC51840
0.7285 Intermediate Similarity NPC299221
0.7284 Intermediate Similarity NPC470916
0.7279 Intermediate Similarity NPC233526
0.7279 Intermediate Similarity NPC282496
0.7278 Intermediate Similarity NPC258083
0.7273 Intermediate Similarity NPC111655
0.7273 Intermediate Similarity NPC256262
0.7267 Intermediate Similarity NPC325720
0.7267 Intermediate Similarity NPC28765
0.7267 Intermediate Similarity NPC316676
0.7267 Intermediate Similarity NPC477879
0.726 Intermediate Similarity NPC477886
0.7248 Intermediate Similarity NPC28730
0.7248 Intermediate Similarity NPC18924
0.7248 Intermediate Similarity NPC78974
0.7248 Intermediate Similarity NPC82299
0.7248 Intermediate Similarity NPC134219
0.7248 Intermediate Similarity NPC214406
0.7248 Intermediate Similarity NPC103823
0.7248 Intermediate Similarity NPC44748
0.7248 Intermediate Similarity NPC223136
0.7244 Intermediate Similarity NPC243759
0.7244 Intermediate Similarity NPC132804
0.7244 Intermediate Similarity NPC218131
0.7244 Intermediate Similarity NPC275061
0.7244 Intermediate Similarity NPC220344
0.7244 Intermediate Similarity NPC243996
0.7244 Intermediate Similarity NPC105847
0.7239 Intermediate Similarity NPC224472
0.7237 Intermediate Similarity NPC149337
0.7237 Intermediate Similarity NPC471983
0.7237 Intermediate Similarity NPC474017
0.7237 Intermediate Similarity NPC15543
0.7226 Intermediate Similarity NPC248727
0.7226 Intermediate Similarity NPC270456
0.7226 Intermediate Similarity NPC162659
0.7226 Intermediate Similarity NPC173660
0.7226 Intermediate Similarity NPC197166
0.7226 Intermediate Similarity NPC265433
0.7222 Intermediate Similarity NPC474393
0.7222 Intermediate Similarity NPC474347
0.7219 Intermediate Similarity NPC58164
0.7219 Intermediate Similarity NPC10225
0.7219 Intermediate Similarity NPC469963
0.7219 Intermediate Similarity NPC85049
0.7219 Intermediate Similarity NPC469951
0.7215 Intermediate Similarity NPC175838
0.7208 Intermediate Similarity NPC312155
0.72 Intermediate Similarity NPC473221
0.72 Intermediate Similarity NPC252131
0.7197 Intermediate Similarity NPC109240
0.719 Intermediate Similarity NPC127624
0.719 Intermediate Similarity NPC175067
0.719 Intermediate Similarity NPC204215
0.719 Intermediate Similarity NPC300678
0.7188 Intermediate Similarity NPC221318
0.7181 Intermediate Similarity NPC475169
0.7181 Intermediate Similarity NPC234400
0.7181 Intermediate Similarity NPC193544
0.7181 Intermediate Similarity NPC17943

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC113862 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
0.7105 Intermediate Similarity NPD3027 Phase 3
0.6882 Remote Similarity NPD8095 Phase 1
0.6864 Remote Similarity NPD4288 Approved
0.6863 Remote Similarity NPD1530 Clinical (unspecified phase)
0.6863 Remote Similarity NPD3018 Phase 2
0.6818 Remote Similarity NPD1529 Clinical (unspecified phase)
0.6759 Remote Similarity NPD5283 Phase 1
0.6752 Remote Similarity NPD1613 Approved
0.6752 Remote Similarity NPD1612 Clinical (unspecified phase)
0.6724 Remote Similarity NPD4010 Discontinued
0.6711 Remote Similarity NPD2983 Phase 2
0.6711 Remote Similarity NPD2982 Phase 2
0.6667 Remote Similarity NPD4625 Phase 3
0.6647 Remote Similarity NPD37 Approved
0.6645 Remote Similarity NPD2981 Phase 2
0.6626 Remote Similarity NPD6674 Discontinued
0.6603 Remote Similarity NPD4908 Phase 1
0.6532 Remote Similarity NPD4966 Approved
0.6532 Remote Similarity NPD4965 Approved
0.6532 Remote Similarity NPD4967 Phase 2
0.6519 Remote Similarity NPD4907 Clinical (unspecified phase)
0.6494 Remote Similarity NPD4749 Approved
0.6488 Remote Similarity NPD1940 Clinical (unspecified phase)
0.6474 Remote Similarity NPD6917 Clinical (unspecified phase)
0.6471 Remote Similarity NPD3705 Approved
0.6471 Remote Similarity NPD1610 Phase 2
0.6471 Remote Similarity NPD4005 Discontinued
0.6457 Remote Similarity NPD6234 Discontinued
0.6441 Remote Similarity NPD6232 Discontinued
0.6425 Remote Similarity NPD7473 Discontinued
0.6402 Remote Similarity NPD3540 Phase 1
0.64 Remote Similarity NPD7975 Clinical (unspecified phase)
0.64 Remote Similarity NPD4055 Discovery
0.6387 Remote Similarity NPD3600 Clinical (unspecified phase)
0.6384 Remote Similarity NPD7199 Phase 2
0.6364 Remote Similarity NPD4287 Approved
0.6347 Remote Similarity NPD5307 Clinical (unspecified phase)
0.6341 Remote Similarity NPD3539 Phase 1
0.6313 Remote Similarity NPD7184 Clinical (unspecified phase)
0.6313 Remote Similarity NPD6687 Approved
0.6313 Remote Similarity NPD6688 Approved
0.6312 Remote Similarity NPD6410 Clinical (unspecified phase)
0.631 Remote Similarity NPD7124 Phase 2
0.6294 Remote Similarity NPD2184 Approved
0.6294 Remote Similarity NPD2183 Approved
0.6291 Remote Similarity NPD7340 Approved
0.6264 Remote Similarity NPD1934 Approved
0.6264 Remote Similarity NPD5844 Phase 1
0.6235 Remote Similarity NPD4060 Phase 1
0.6235 Remote Similarity NPD3620 Phase 2
0.6235 Remote Similarity NPD3619 Clinical (unspecified phase)
0.6229 Remote Similarity NPD1465 Phase 2
0.6229 Remote Similarity NPD2801 Approved
0.6228 Remote Similarity NPD5698 Clinical (unspecified phase)
0.6226 Remote Similarity NPD2861 Phase 2
0.622 Remote Similarity NPD6111 Discontinued
0.6211 Remote Similarity NPD5111 Phase 2
0.6211 Remote Similarity NPD5110 Phase 2
0.6211 Remote Similarity NPD5109 Approved
0.6209 Remote Similarity NPD1548 Phase 1
0.6209 Remote Similarity NPD7228 Approved
0.6207 Remote Similarity NPD5089 Approved
0.6207 Remote Similarity NPD5090 Approved
0.62 Remote Similarity NPD1398 Phase 1
0.619 Remote Similarity NPD3892 Phase 2
0.6174 Remote Similarity NPD228 Approved
0.6145 Remote Similarity NPD6100 Approved
0.6145 Remote Similarity NPD6099 Approved
0.6136 Remote Similarity NPD2393 Clinical (unspecified phase)
0.6135 Remote Similarity NPD2238 Phase 2
0.6111 Remote Similarity NPD6859 Clinical (unspecified phase)
0.6102 Remote Similarity NPD3817 Phase 2
0.6098 Remote Similarity NPD5123 Clinical (unspecified phase)
0.6098 Remote Similarity NPD5124 Phase 1
0.6082 Remote Similarity NPD4357 Discontinued
0.6076 Remote Similarity NPD4379 Clinical (unspecified phase)
0.6075 Remote Similarity NPD7240 Approved
0.6071 Remote Similarity NPD970 Clinical (unspecified phase)
0.6067 Remote Similarity NPD3882 Suspended
0.6067 Remote Similarity NPD4868 Clinical (unspecified phase)
0.6059 Remote Similarity NPD2219 Phase 1
0.6057 Remote Similarity NPD4675 Approved
0.6057 Remote Similarity NPD4678 Approved
0.6056 Remote Similarity NPD5494 Approved
0.6047 Remote Similarity NPD2533 Approved
0.6047 Remote Similarity NPD2532 Approved
0.6047 Remote Similarity NPD2534 Approved
0.6043 Remote Similarity NPD7549 Discontinued
0.604 Remote Similarity NPD3022 Approved
0.604 Remote Similarity NPD3021 Approved
0.604 Remote Similarity NPD4750 Phase 3
0.6039 Remote Similarity NPD5536 Phase 2
0.6038 Remote Similarity NPD6696 Suspended
0.6036 Remote Similarity NPD5177 Phase 3
0.6013 Remote Similarity NPD2232 Approved
0.6013 Remote Similarity NPD2233 Approved
0.6013 Remote Similarity NPD2230 Approved
0.6012 Remote Similarity NPD7985 Registered
0.6012 Remote Similarity NPD5261 Clinical (unspecified phase)
0.6011 Remote Similarity NPD6374 Clinical (unspecified phase)
0.6011 Remote Similarity NPD6167 Clinical (unspecified phase)
0.6011 Remote Similarity NPD6166 Phase 2
0.6011 Remote Similarity NPD6168 Clinical (unspecified phase)
0.6 Remote Similarity NPD6055 Clinical (unspecified phase)
0.6 Remote Similarity NPD3657 Discovery
0.5989 Remote Similarity NPD7229 Phase 3
0.5988 Remote Similarity NPD1511 Approved
0.5977 Remote Similarity NPD6980 Clinical (unspecified phase)
0.5965 Remote Similarity NPD2677 Approved
0.5964 Remote Similarity NPD6651 Approved
0.5964 Remote Similarity NPD4097 Suspended
0.5963 Remote Similarity NPD4624 Approved
0.5955 Remote Similarity NPD7819 Suspended
0.5955 Remote Similarity NPD4585 Approved
0.5943 Remote Similarity NPD1653 Approved
0.5938 Remote Similarity NPD1283 Approved
0.5935 Remote Similarity NPD7644 Approved
0.5934 Remote Similarity NPD6959 Discontinued
0.5924 Remote Similarity NPD4626 Approved
0.5922 Remote Similarity NPD2296 Approved
0.592 Remote Similarity NPD1512 Approved
0.5917 Remote Similarity NPD1375 Discontinued
0.5917 Remote Similarity NPD5763 Approved
0.5917 Remote Similarity NPD2029 Clinical (unspecified phase)
0.5917 Remote Similarity NPD5762 Approved
0.5915 Remote Similarity NPD1699 Clinical (unspecified phase)
0.5909 Remote Similarity NPD7261 Clinical (unspecified phase)
0.5909 Remote Similarity NPD709 Approved
0.5909 Remote Similarity NPD6671 Approved
0.5906 Remote Similarity NPD3750 Approved
0.5906 Remote Similarity NPD6398 Clinical (unspecified phase)
0.5902 Remote Similarity NPD3787 Discontinued
0.5896 Remote Similarity NPD6143 Clinical (unspecified phase)
0.5895 Remote Similarity NPD8053 Approved
0.5895 Remote Similarity NPD8054 Approved
0.5893 Remote Similarity NPD6028 Clinical (unspecified phase)
0.5893 Remote Similarity NPD6029 Clinical (unspecified phase)
0.5882 Remote Similarity NPD7074 Phase 3
0.5875 Remote Similarity NPD1669 Approved
0.587 Remote Similarity NPD3926 Phase 2
0.5862 Remote Similarity NPD4378 Clinical (unspecified phase)
0.586 Remote Similarity NPD8099 Discontinued
0.586 Remote Similarity NPD3818 Discontinued
0.586 Remote Similarity NPD8251 Approved
0.586 Remote Similarity NPD8252 Approved
0.586 Remote Similarity NPD1651 Approved
0.5854 Remote Similarity NPD7095 Approved
0.5849 Remote Similarity NPD422 Phase 1
0.5848 Remote Similarity NPD4236 Phase 3
0.5848 Remote Similarity NPD4237 Approved
0.5848 Remote Similarity NPD3060 Approved
0.5843 Remote Similarity NPD1240 Approved
0.5843 Remote Similarity NPD1558 Phase 1
0.5842 Remote Similarity NPD3337 Discontinued
0.5839 Remote Similarity NPD8651 Approved
0.5839 Remote Similarity NPD2922 Phase 1
0.5833 Remote Similarity NPD6895 Approved
0.5833 Remote Similarity NPD6896 Approved
0.5833 Remote Similarity NPD2560 Approved
0.5833 Remote Similarity NPD2563 Approved
0.5829 Remote Similarity NPD8156 Discontinued
0.5829 Remote Similarity NPD7054 Approved
0.5829 Remote Similarity NPD7314 Clinical (unspecified phase)
0.5823 Remote Similarity NPD2667 Approved
0.5823 Remote Similarity NPD2668 Approved
0.5817 Remote Similarity NPD7635 Approved
0.5814 Remote Similarity NPD4110 Phase 3
0.5814 Remote Similarity NPD4109 Clinical (unspecified phase)
0.5814 Remote Similarity NPD7982 Clinical (unspecified phase)
0.5814 Remote Similarity NPD6331 Phase 2
0.5814 Remote Similarity NPD7466 Approved
0.5812 Remote Similarity NPD7090 Clinical (unspecified phase)
0.5811 Remote Similarity NPD9244 Approved
0.5808 Remote Similarity NPD5735 Approved
0.5808 Remote Similarity NPD6355 Discontinued
0.5806 Remote Similarity NPD7157 Approved
0.5801 Remote Similarity NPD6788 Approved
0.5799 Remote Similarity NPD4108 Discontinued
0.5799 Remote Similarity NPD1510 Phase 2
0.5799 Remote Similarity NPD3748 Approved
0.5798 Remote Similarity NPD7472 Approved
0.5789 Remote Similarity NPD4664 Clinical (unspecified phase)
0.5787 Remote Similarity NPD2804 Phase 1
0.5787 Remote Similarity NPD4380 Phase 2
0.5782 Remote Similarity NPD940 Approved
0.5782 Remote Similarity NPD846 Approved
0.578 Remote Similarity NPD5241 Discontinued
0.578 Remote Similarity NPD5084 Clinical (unspecified phase)
0.5774 Remote Similarity NPD1607 Approved
0.5771 Remote Similarity NPD4123 Phase 3
0.5771 Remote Similarity NPD4584 Approved
0.5771 Remote Similarity NPD7447 Phase 1
0.5765 Remote Similarity NPD2438 Suspended
0.5765 Remote Similarity NPD2935 Discontinued
0.5762 Remote Similarity NPD2684 Approved
0.5759 Remote Similarity NPD5691 Approved
0.5759 Remote Similarity NPD1357 Approved
0.5756 Remote Similarity NPD2800 Approved
0.5756 Remote Similarity NPD1652 Phase 2
0.575 Remote Similarity NPD1611 Approved

Structure

External Identifiers

PubChem CID   3001666
ChEMBL   CHEMBL3237309
ZINC  

Physicochemical Properties

Molecular Weight:  588.04
ALogP:  1.9369
MLogP:  3.11
XLogP:  3.248
# Rotatable Bonds:  17
Polar Surface Area:  75.61
# H-Bond Aceptor:  1
# H-Bond Donor:  1
# Rings:  3
# Heavy Atoms:  33

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
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Biological Activities  
Similar NPs/Drugs