Natural Product: NPC471045

Natural Product ID:  NPC471045
Common Name:   Crotonkinin H
IUPAC Name:  
Synonyms:   crotonkinin H
Molecular Formula:   C22H36O4
Standard InCHIKey:  OSXQLEITCURIQP-DKNJKJPPSA-N
Standard InCHI:  InChI=1S/C22H36O4/c1-14(23)26-13-19(2)7-5-8-20(3)17(19)6-9-22-11-15(21(4,25)12-22)10-16(24)18(20)22/h15-18,24-25H,5-13H2,1-4H3/t15-,16+,17-,18+,19-,20-,21?,22+/m1/s1
Canonical SMILES:  CC(=O)OC[C@@]1(C)CCC[C@@]2([C@@H]1CC[C@]13[C@H]2[C@@H](O)C[C@H](C1)C(C3)(C)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
NPO22879 Croton tonkinensis Species Euphorbiaceae Eukaryota Whole Plants Vietnam 2009-AUG PMID[23347584]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified Inhibition = 23.26 % 19256529
NPT2 Others Unspecified Inhibition = -10.87 % 16309323

  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 NPC471045 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
0.9595 High Similarity NPC476176
0.9114 High Similarity NPC266651
0.9091 High Similarity NPC73515
0.9079 High Similarity NPC220379
0.9067 High Similarity NPC171658
0.9067 High Similarity NPC212453
0.8974 High Similarity NPC202688
0.8974 High Similarity NPC154043
0.8974 High Similarity NPC60018
0.8961 High Similarity NPC474714
0.8861 High Similarity NPC477285
0.8861 High Similarity NPC111582
0.8767 High Similarity NPC251201
0.8767 High Similarity NPC232925
0.8767 High Similarity NPC63588
0.8734 High Similarity NPC286719
0.8734 High Similarity NPC477286
0.8667 High Similarity NPC304499
0.8649 High Similarity NPC187471
0.8649 High Similarity NPC470071
0.8649 High Similarity NPC252182
0.8649 High Similarity NPC1340
0.863 High Similarity NPC477820
0.863 High Similarity NPC66407
0.8608 High Similarity NPC190940
0.859 High Similarity NPC201276
0.859 High Similarity NPC80891
0.8571 High Similarity NPC476233
0.8553 High Similarity NPC317242
0.8553 High Similarity NPC186851
0.8537 High Similarity NPC215968
0.8537 High Similarity NPC155531
0.8537 High Similarity NPC472272
0.8533 High Similarity NPC470610
0.8533 High Similarity NPC153719
0.8471 Intermediate Similarity NPC473066
0.8462 Intermediate Similarity NPC171426
0.8462 Intermediate Similarity NPC34046
0.8462 Intermediate Similarity NPC324700
0.8462 Intermediate Similarity NPC224802
0.8462 Intermediate Similarity NPC80089
0.8442 Intermediate Similarity NPC163597
0.8434 Intermediate Similarity NPC5943
0.8421 Intermediate Similarity NPC472944
0.8421 Intermediate Similarity NPC48795
0.8421 Intermediate Similarity NPC472945
0.84 Intermediate Similarity NPC127094
0.84 Intermediate Similarity NPC100586
0.84 Intermediate Similarity NPC157422
0.84 Intermediate Similarity NPC109457
0.8395 Intermediate Similarity NPC29342
0.8395 Intermediate Similarity NPC2572
0.8372 Intermediate Similarity NPC256104
0.8372 Intermediate Similarity NPC211845
0.8372 Intermediate Similarity NPC182740
0.8372 Intermediate Similarity NPC122083
0.8356 Intermediate Similarity NPC476928
0.8354 Intermediate Similarity NPC477287
0.8353 Intermediate Similarity NPC77756
0.8333 Intermediate Similarity NPC64081
0.8333 Intermediate Similarity NPC105208
0.8333 Intermediate Similarity NPC207010
0.8333 Intermediate Similarity NPC160304
0.8333 Intermediate Similarity NPC474574
0.8333 Intermediate Similarity NPC317913
0.8333 Intermediate Similarity NPC477227
0.8333 Intermediate Similarity NPC185915
0.8333 Intermediate Similarity NPC192046
0.8333 Intermediate Similarity NPC128951
0.8333 Intermediate Similarity NPC302578
0.8313 Intermediate Similarity NPC477283
0.8313 Intermediate Similarity NPC131365
0.8293 Intermediate Similarity NPC473336
0.8293 Intermediate Similarity NPC471044
0.8272 Intermediate Similarity NPC475388
0.8272 Intermediate Similarity NPC470611
0.8272 Intermediate Similarity NPC296734
0.8272 Intermediate Similarity NPC121121
0.8267 Intermediate Similarity NPC282454
0.8267 Intermediate Similarity NPC192192
0.8256 Intermediate Similarity NPC52756
0.8228 Intermediate Similarity NPC476732
0.8228 Intermediate Similarity NPC199965
0.8228 Intermediate Similarity NPC18857
0.8228 Intermediate Similarity NPC67657
0.8219 Intermediate Similarity NPC44122
0.8205 Intermediate Similarity NPC4209
0.8182 Intermediate Similarity NPC21897
0.8182 Intermediate Similarity NPC477508
0.8182 Intermediate Similarity NPC475458
0.8171 Intermediate Similarity NPC69953
0.8161 Intermediate Similarity NPC476189
0.8148 Intermediate Similarity NPC469745
0.8148 Intermediate Similarity NPC58631
0.814 Intermediate Similarity NPC10274
0.814 Intermediate Similarity NPC53890
0.814 Intermediate Similarity NPC219937
0.814 Intermediate Similarity NPC123252
0.814 Intermediate Similarity NPC194485
0.8133 Intermediate Similarity NPC129829
0.8133 Intermediate Similarity NPC254037
0.8125 Intermediate Similarity NPC81074
0.8125 Intermediate Similarity NPC477282
0.8125 Intermediate Similarity NPC287452
0.8118 Intermediate Similarity NPC56777
0.8118 Intermediate Similarity NPC201607
0.8108 Intermediate Similarity NPC63190
0.8101 Intermediate Similarity NPC133596
0.8101 Intermediate Similarity NPC474404
0.8101 Intermediate Similarity NPC180199
0.8101 Intermediate Similarity NPC11907
0.8101 Intermediate Similarity NPC477919
0.8095 Intermediate Similarity NPC103782
0.8095 Intermediate Similarity NPC114378
0.809 Intermediate Similarity NPC116683
0.809 Intermediate Similarity NPC156377
0.8077 Intermediate Similarity NPC212733
0.8077 Intermediate Similarity NPC158208
0.8077 Intermediate Similarity NPC91387
0.8077 Intermediate Similarity NPC478105
0.8077 Intermediate Similarity NPC196136
0.8077 Intermediate Similarity NPC270306
0.8077 Intermediate Similarity NPC243027
0.8077 Intermediate Similarity NPC231680
0.8072 Intermediate Similarity NPC299963
0.8049 Intermediate Similarity NPC472504
0.8049 Intermediate Similarity NPC289486
0.8049 Intermediate Similarity NPC477284
0.8049 Intermediate Similarity NPC61107
0.8049 Intermediate Similarity NPC477935
0.8049 Intermediate Similarity NPC208912
0.8049 Intermediate Similarity NPC2096
0.8046 Intermediate Similarity NPC219516
0.8046 Intermediate Similarity NPC130840
0.8025 Intermediate Similarity NPC261616
0.8025 Intermediate Similarity NPC206735
0.8025 Intermediate Similarity NPC472943
0.8025 Intermediate Similarity NPC257296
0.8025 Intermediate Similarity NPC248944
0.8025 Intermediate Similarity NPC7479
0.8025 Intermediate Similarity NPC472951
0.8025 Intermediate Similarity NPC472853
0.8 Intermediate Similarity NPC161928
0.8 Intermediate Similarity NPC471769
0.8 Intermediate Similarity NPC472741
0.8 Intermediate Similarity NPC474756
0.8 Intermediate Similarity NPC210658
0.7976 Intermediate Similarity NPC273290
0.7976 Intermediate Similarity NPC232044
0.7975 Intermediate Similarity NPC470145
0.7955 Intermediate Similarity NPC26046
0.7955 Intermediate Similarity NPC472231
0.7955 Intermediate Similarity NPC472232
0.7952 Intermediate Similarity NPC213737
0.7952 Intermediate Similarity NPC259173
0.7952 Intermediate Similarity NPC475820
0.7952 Intermediate Similarity NPC474284
0.7952 Intermediate Similarity NPC474346
0.7952 Intermediate Similarity NPC470070
0.7952 Intermediate Similarity NPC474253
0.7949 Intermediate Similarity NPC280026
0.7949 Intermediate Similarity NPC10476
0.7949 Intermediate Similarity NPC167702
0.7949 Intermediate Similarity NPC74639
0.7949 Intermediate Similarity NPC228994
0.7949 Intermediate Similarity NPC192501
0.7949 Intermediate Similarity NPC272359
0.7945 Intermediate Similarity NPC281540
0.7945 Intermediate Similarity NPC167995
0.7945 Intermediate Similarity NPC118937
0.7945 Intermediate Similarity NPC159654
0.7927 Intermediate Similarity NPC12933
0.7922 Intermediate Similarity NPC131506
0.7922 Intermediate Similarity NPC473279
0.7922 Intermediate Similarity NPC469940
0.7922 Intermediate Similarity NPC157777
0.7922 Intermediate Similarity NPC195530
0.7912 Intermediate Similarity NPC292775
0.7907 Intermediate Similarity NPC128475
0.7901 Intermediate Similarity NPC320144
0.7895 Intermediate Similarity NPC107919
0.7889 Intermediate Similarity NPC253115
0.7889 Intermediate Similarity NPC296936
0.7889 Intermediate Similarity NPC304899
0.7882 Intermediate Similarity NPC476726
0.7882 Intermediate Similarity NPC471240
0.7882 Intermediate Similarity NPC64862
0.7882 Intermediate Similarity NPC476727
0.7875 Intermediate Similarity NPC298168
0.7875 Intermediate Similarity NPC143133
0.7867 Intermediate Similarity NPC48079
0.7865 Intermediate Similarity NPC470424
0.7865 Intermediate Similarity NPC470423
0.7865 Intermediate Similarity NPC191915
0.7865 Intermediate Similarity NPC3359
0.7865 Intermediate Similarity NPC151214
0.7857 Intermediate Similarity NPC227260
0.7857 Intermediate Similarity NPC473299
0.7838 Intermediate Similarity NPC243469
0.7838 Intermediate Similarity NPC190827

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC471045 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
0.8462 Intermediate Similarity NPD6115 Approved
0.8462 Intermediate Similarity NPD6118 Approved
0.8462 Intermediate Similarity NPD6114 Approved
0.8462 Intermediate Similarity NPD6697 Approved
0.8333 Intermediate Similarity NPD6116 Phase 1
0.8205 Intermediate Similarity NPD6117 Approved
0.8025 Intermediate Similarity NPD6928 Phase 2
0.7949 Intermediate Similarity NPD6113 Clinical (unspecified phase)
0.7895 Intermediate Similarity NPD4267 Clinical (unspecified phase)
0.7848 Intermediate Similarity NPD3702 Approved
0.7792 Intermediate Similarity NPD4787 Phase 1
0.7692 Intermediate Similarity NPD5777 Approved
0.7564 Intermediate Similarity NPD4245 Approved
0.7564 Intermediate Similarity NPD4244 Approved
0.7468 Intermediate Similarity NPD4808 Clinical (unspecified phase)
0.7468 Intermediate Similarity NPD4809 Clinical (unspecified phase)
0.7436 Intermediate Similarity NPD3698 Phase 2
0.7407 Intermediate Similarity NPD3703 Phase 2
0.7253 Intermediate Similarity NPD8034 Phase 2
0.7253 Intermediate Similarity NPD8035 Phase 2
0.725 Intermediate Similarity NPD6081 Approved
0.7215 Intermediate Similarity NPD3700 Clinical (unspecified phase)
0.7215 Intermediate Similarity NPD3699 Clinical (unspecified phase)
0.7176 Intermediate Similarity NPD7525 Registered
0.7174 Intermediate Similarity NPD8171 Discontinued
0.7159 Intermediate Similarity NPD7520 Clinical (unspecified phase)
0.7158 Intermediate Similarity NPD7638 Approved
0.7125 Intermediate Similarity NPD4789 Approved
0.7089 Intermediate Similarity NPD5361 Clinical (unspecified phase)
0.7089 Intermediate Similarity NPD5360 Phase 3
0.7083 Intermediate Similarity NPD7640 Approved
0.7083 Intermediate Similarity NPD7639 Approved
0.7051 Intermediate Similarity NPD4224 Phase 2
0.6939 Remote Similarity NPD7632 Discontinued
0.6923 Remote Similarity NPD3171 Clinical (unspecified phase)
0.69 Remote Similarity NPD5739 Approved
0.69 Remote Similarity NPD7128 Approved
0.69 Remote Similarity NPD6402 Approved
0.69 Remote Similarity NPD6675 Approved
0.6842 Remote Similarity NPD7991 Discontinued
0.68 Remote Similarity NPD8170 Clinical (unspecified phase)
0.6765 Remote Similarity NPD7320 Approved
0.6765 Remote Similarity NPD6899 Approved
0.6765 Remote Similarity NPD6881 Approved
0.6742 Remote Similarity NPD4788 Approved
0.6735 Remote Similarity NPD8418 Phase 2
0.6701 Remote Similarity NPD6083 Phase 2
0.6701 Remote Similarity NPD6084 Phase 2
0.6699 Remote Similarity NPD6372 Approved
0.6699 Remote Similarity NPD6373 Approved
0.6667 Remote Similarity NPD5697 Approved
0.6667 Remote Similarity NPD5701 Approved
0.6667 Remote Similarity NPD7328 Approved
0.6667 Remote Similarity NPD7327 Approved
0.6667 Remote Similarity NPD6051 Approved
0.6635 Remote Similarity NPD7102 Approved
0.6635 Remote Similarity NPD7290 Approved
0.6635 Remote Similarity NPD6883 Approved
0.6632 Remote Similarity NPD6399 Phase 3
0.6627 Remote Similarity NPD4758 Discontinued
0.6606 Remote Similarity NPD7516 Approved
0.6602 Remote Similarity NPD6011 Approved
0.6571 Remote Similarity NPD6401 Clinical (unspecified phase)
0.6571 Remote Similarity NPD8130 Phase 1
0.6571 Remote Similarity NPD6617 Approved
0.6571 Remote Similarity NPD6650 Approved
0.6571 Remote Similarity NPD6649 Approved
0.6571 Remote Similarity NPD6869 Approved
0.6571 Remote Similarity NPD6847 Approved
0.6556 Remote Similarity NPD3670 Clinical (unspecified phase)
0.6556 Remote Similarity NPD3669 Approved
0.6552 Remote Similarity NPD5364 Discontinued
0.6552 Remote Similarity NPD3671 Phase 1
0.6545 Remote Similarity NPD8294 Approved
0.6545 Remote Similarity NPD8377 Approved
0.6538 Remote Similarity NPD6012 Approved
0.6538 Remote Similarity NPD6014 Approved
0.6538 Remote Similarity NPD6013 Approved
0.6509 Remote Similarity NPD6882 Approved
0.6509 Remote Similarity NPD8297 Approved
0.65 Remote Similarity NPD1700 Approved
0.6494 Remote Similarity NPD3198 Approved
0.6486 Remote Similarity NPD8379 Approved
0.6486 Remote Similarity NPD8335 Approved
0.6486 Remote Similarity NPD8033 Approved
0.6486 Remote Similarity NPD8378 Approved
0.6486 Remote Similarity NPD8380 Approved
0.6486 Remote Similarity NPD8296 Approved
0.6484 Remote Similarity NPD7338 Clinical (unspecified phase)
0.6471 Remote Similarity NPD1810 Approved
0.6471 Remote Similarity NPD1811 Approved
0.6458 Remote Similarity NPD4202 Approved
0.6449 Remote Similarity NPD4632 Approved
0.6449 Remote Similarity NPD8133 Approved
0.6421 Remote Similarity NPD6701 Clinical (unspecified phase)
0.6421 Remote Similarity NPD6700 Approved
0.6408 Remote Similarity NPD6008 Approved
0.6404 Remote Similarity NPD4748 Discontinued
0.6383 Remote Similarity NPD7513 Clinical (unspecified phase)
0.6375 Remote Similarity NPD371 Approved
0.6374 Remote Similarity NPD6695 Phase 3
0.6364 Remote Similarity NPD4238 Approved
0.6364 Remote Similarity NPD4755 Approved
0.6364 Remote Similarity NPD4802 Phase 2
0.6354 Remote Similarity NPD6703 Approved
0.6354 Remote Similarity NPD6702 Approved
0.6346 Remote Similarity NPD7646 Clinical (unspecified phase)
0.6344 Remote Similarity NPD7334 Approved
0.6344 Remote Similarity NPD7146 Approved
0.6344 Remote Similarity NPD6684 Approved
0.6344 Remote Similarity NPD5330 Approved
0.6344 Remote Similarity NPD6409 Approved
0.6344 Remote Similarity NPD7521 Approved
0.6339 Remote Similarity NPD7503 Approved
0.6327 Remote Similarity NPD5695 Phase 3
0.6327 Remote Similarity NPD6356 Clinical (unspecified phase)
0.6322 Remote Similarity NPD3701 Clinical (unspecified phase)
0.63 Remote Similarity NPD5696 Approved
0.6277 Remote Similarity NPD4751 Clinical (unspecified phase)
0.6273 Remote Similarity NPD6009 Approved
0.6265 Remote Similarity NPD6705 Phase 1
0.6261 Remote Similarity NPD7507 Approved
0.625 Remote Similarity NPD6319 Approved
0.6238 Remote Similarity NPD4700 Approved
0.6238 Remote Similarity NPD4696 Approved
0.6238 Remote Similarity NPD5285 Approved
0.6238 Remote Similarity NPD5286 Approved
0.6235 Remote Similarity NPD4243 Approved
0.6228 Remote Similarity NPD7604 Phase 2
0.6224 Remote Similarity NPD7748 Approved
0.6216 Remote Similarity NPD6335 Approved
0.6211 Remote Similarity NPD6903 Approved
0.6207 Remote Similarity NPD6942 Approved
0.6207 Remote Similarity NPD7339 Approved
0.62 Remote Similarity NPD7902 Approved
0.6195 Remote Similarity NPD5983 Phase 2
0.619 Remote Similarity NPD6412 Phase 2
0.6186 Remote Similarity NPD7515 Phase 2
0.6186 Remote Similarity NPD7637 Suspended
0.6182 Remote Similarity NPD6274 Approved
0.6182 Remote Similarity NPD6940 Discontinued
0.6176 Remote Similarity NPD5223 Approved
0.6174 Remote Similarity NPD7492 Approved
0.617 Remote Similarity NPD8308 Discontinued
0.617 Remote Similarity NPD6098 Approved
0.6161 Remote Similarity NPD7101 Approved
0.6161 Remote Similarity NPD7100 Approved
0.6154 Remote Similarity NPD7736 Approved
0.6146 Remote Similarity NPD5328 Approved
0.6146 Remote Similarity NPD6673 Approved
0.6146 Remote Similarity NPD6904 Approved
0.6146 Remote Similarity NPD6080 Approved
0.6146 Remote Similarity NPD4753 Phase 2
0.6132 Remote Similarity NPD5345 Clinical (unspecified phase)
0.6129 Remote Similarity NPD3133 Approved
0.6129 Remote Similarity NPD3665 Phase 1
0.6129 Remote Similarity NPD3666 Approved
0.6129 Remote Similarity NPD4786 Approved
0.6126 Remote Similarity NPD6317 Approved
0.6121 Remote Similarity NPD6616 Approved
0.6121 Remote Similarity NPD6336 Discontinued
0.6118 Remote Similarity NPD7532 Clinical (unspecified phase)
0.6118 Remote Similarity NPD2686 Approved
0.6118 Remote Similarity NPD2687 Approved
0.6118 Remote Similarity NPD2254 Approved
0.6117 Remote Similarity NPD5224 Approved
0.6117 Remote Similarity NPD5211 Phase 2
0.6117 Remote Similarity NPD4633 Approved
0.6117 Remote Similarity NPD5225 Approved
0.6117 Remote Similarity NPD5226 Approved
0.6111 Remote Similarity NPD4195 Approved
0.6111 Remote Similarity NPD7645 Phase 2
0.6106 Remote Similarity NPD6059 Approved
0.6106 Remote Similarity NPD6054 Approved
0.6105 Remote Similarity NPD7524 Approved
0.6105 Remote Similarity NPD7750 Discontinued
0.6102 Remote Similarity NPD7319 Approved
0.6092 Remote Similarity NPD6924 Approved
0.6092 Remote Similarity NPD6926 Approved
0.6092 Remote Similarity NPD4785 Approved
0.6092 Remote Similarity NPD4784 Approved
0.6075 Remote Similarity NPD4061 Clinical (unspecified phase)
0.6071 Remote Similarity NPD6313 Approved
0.6071 Remote Similarity NPD6314 Approved
0.6068 Remote Similarity NPD7078 Approved
0.6068 Remote Similarity NPD8293 Discontinued
0.6058 Remote Similarity NPD5174 Approved
0.6058 Remote Similarity NPD4754 Approved
0.6058 Remote Similarity NPD5175 Approved
0.6053 Remote Similarity NPD6909 Approved
0.6053 Remote Similarity NPD6908 Approved
0.6044 Remote Similarity NPD6930 Phase 2
0.6044 Remote Similarity NPD6931 Approved
0.6042 Remote Similarity NPD6672 Approved
0.6042 Remote Similarity NPD5737 Approved
0.602 Remote Similarity NPD5281 Approved
0.602 Remote Similarity NPD6079 Approved
0.602 Remote Similarity NPD5284 Approved
0.6019 Remote Similarity NPD4634 Approved
0.6 Remote Similarity NPD6370 Approved

Structure

External Identifiers

PubChem CID   71578806
ChEMBL   CHEMBL2337584
ZINC  

Physicochemical Properties

Molecular Weight:  364.26
ALogP:  -0.2265
MLogP:  3.44
XLogP:  4.547
# Rotatable Bonds:  9
Polar Surface Area:  66.76
# H-Bond Aceptor:  4
# H-Bond Donor:  2
# Rings:  4
# Heavy Atoms:  26

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
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Biological Activities  
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