Natural Product: NPC473126

Natural Product ID:  NPC473126
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C42H66O13
Standard InCHIKey:  BWCBXZBZVSIHHX-VHHTULFKSA-N
Standard InCHI:  InChI=1S/C42H66O13/c1-21-29(47)34(55-35-32(50)31(49)30(48)24(18-43)53-35)33(51)36(52-21)54-28-11-12-38(4)25(39(28,5)19-44)10-13-40(6)26(38)9-8-22-23-16-37(2,3)14-15-42(23,20-45)27(46)17-41(22,40)7/h8-9,21,24-26,28-36,43-45,47-51H,10-20H2,1-7H3/t21-,24-,25-,26-,28+,29+,30-,31+,32-,33-,34+,35+,36+,38+,39+,40-,41-,42-/m1/s1
Canonical SMILES:  OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]([C@@H]2O)C)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3C=CC3=C4CC(C)(C)CC[C@@]4(C(=O)C[C@@]23C)CO)C)C)[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
NPO29401 Bupleurum chinense Species Apiaceae Eukaryota roots PMID[26259802]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT65 Cell Line HepG2 Homo sapiens IC50 = 40160 nM 20008778
NPT1872 Cell Line Bcap37 Homo sapiens IC50 > 50000 nM 17284452
NPT83 Cell Line MCF7 Homo sapiens IC50 > 50000 nM 20405847
NPT81 Cell Line A549 Homo sapiens IC50 > 50000 nM 10.6019/CHEMBL1201861
NPT2 Others Unspecified IC50 > 50000 nM 23013356

  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 NPC473126 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
0.9352 High Similarity NPC161434
0.9352 High Similarity NPC195132
0.9259 High Similarity NPC190837
0.9174 High Similarity NPC65590
0.9174 High Similarity NPC125923
0.9174 High Similarity NPC64106
0.9174 High Similarity NPC1046
0.9174 High Similarity NPC212968
0.9174 High Similarity NPC80843
0.9167 High Similarity NPC78046
0.9167 High Similarity NPC269095
0.9123 High Similarity NPC275343
0.9091 High Similarity NPC475208
0.9091 High Similarity NPC238935
0.9083 High Similarity NPC211798
0.9083 High Similarity NPC108748
0.9083 High Similarity NPC235841
0.9083 High Similarity NPC31839
0.9083 High Similarity NPC30397
0.9083 High Similarity NPC473481
0.9083 High Similarity NPC297208
0.9074 High Similarity NPC137917
0.9057 High Similarity NPC54521
0.9057 High Similarity NPC109792
0.9057 High Similarity NPC57065
0.9009 High Similarity NPC164389
0.9009 High Similarity NPC475486
0.9 High Similarity NPC128925
0.9 High Similarity NPC48249
0.9 High Similarity NPC256798
0.8991 High Similarity NPC474589
0.8991 High Similarity NPC56713
0.8991 High Similarity NPC274507
0.8991 High Similarity NPC90856
0.8991 High Similarity NPC279554
0.8991 High Similarity NPC475296
0.8991 High Similarity NPC242611
0.8991 High Similarity NPC220984
0.8991 High Similarity NPC164194
0.8991 High Similarity NPC174679
0.8991 High Similarity NPC29069
0.8991 High Similarity NPC59804
0.8991 High Similarity NPC136877
0.8991 High Similarity NPC127056
0.8991 High Similarity NPC270667
0.8962 High Similarity NPC99627
0.8962 High Similarity NPC473129
0.8938 High Similarity NPC470513
0.8938 High Similarity NPC470514
0.8929 High Similarity NPC305267
0.8929 High Similarity NPC51465
0.8929 High Similarity NPC288205
0.8929 High Similarity NPC476992
0.8929 High Similarity NPC291903
0.8929 High Similarity NPC37134
0.8929 High Similarity NPC75287
0.8929 High Similarity NPC26626
0.8919 High Similarity NPC293038
0.8919 High Similarity NPC47063
0.8919 High Similarity NPC124296
0.8919 High Similarity NPC204458
0.8919 High Similarity NPC258885
0.8919 High Similarity NPC189884
0.8919 High Similarity NPC62696
0.8919 High Similarity NPC138334
0.8909 High Similarity NPC164419
0.8909 High Similarity NPC191763
0.8909 High Similarity NPC179434
0.8899 High Similarity NPC237503
0.8899 High Similarity NPC57362
0.8899 High Similarity NPC167383
0.8899 High Similarity NPC204407
0.8899 High Similarity NPC306746
0.8889 High Similarity NPC257964
0.885 High Similarity NPC191827
0.885 High Similarity NPC475209
0.885 High Similarity NPC220160
0.885 High Similarity NPC104137
0.885 High Similarity NPC123522
0.885 High Similarity NPC473824
0.885 High Similarity NPC286457
0.885 High Similarity NPC475119
0.885 High Similarity NPC33012
0.885 High Similarity NPC470876
0.885 High Similarity NPC102505
0.885 High Similarity NPC323359
0.885 High Similarity NPC69811
0.885 High Similarity NPC309223
0.885 High Similarity NPC300419
0.885 High Similarity NPC85154
0.885 High Similarity NPC473452
0.885 High Similarity NPC8524
0.885 High Similarity NPC471580
0.885 High Similarity NPC475514
0.8839 High Similarity NPC102088
0.8829 High Similarity NPC109079
0.8829 High Similarity NPC10320
0.8829 High Similarity NPC46388
0.8829 High Similarity NPC292677
0.8829 High Similarity NPC324875
0.8829 High Similarity NPC276093
0.8829 High Similarity NPC139894
0.8829 High Similarity NPC475516
0.8829 High Similarity NPC139044
0.8829 High Similarity NPC474265
0.8829 High Similarity NPC473383
0.8829 High Similarity NPC104400
0.8829 High Similarity NPC37739
0.8829 High Similarity NPC257468
0.8829 High Similarity NPC471383
0.8829 High Similarity NPC475504
0.8829 High Similarity NPC100383
0.8829 High Similarity NPC116794
0.8829 High Similarity NPC101744
0.8829 High Similarity NPC79718
0.8829 High Similarity NPC471967
0.8829 High Similarity NPC102439
0.8829 High Similarity NPC104071
0.8829 High Similarity NPC469946
0.8829 High Similarity NPC210420
0.8829 High Similarity NPC473373
0.8818 High Similarity NPC108709
0.8818 High Similarity NPC476882
0.8818 High Similarity NPC476886
0.8818 High Similarity NPC75747
0.8818 High Similarity NPC476880
0.8818 High Similarity NPC7870
0.8818 High Similarity NPC476881
0.8818 High Similarity NPC476885
0.8818 High Similarity NPC199457
0.8818 High Similarity NPC102914
0.8818 High Similarity NPC476883
0.8818 High Similarity NPC476884
0.8818 High Similarity NPC68419
0.8818 High Similarity NPC476887
0.8818 High Similarity NPC110139
0.8807 High Similarity NPC476123
0.8807 High Similarity NPC284807
0.8807 High Similarity NPC28198
0.8807 High Similarity NPC126147
0.8807 High Similarity NPC177246
0.8783 High Similarity NPC473130
0.8772 High Similarity NPC105800
0.8772 High Similarity NPC237191
0.8772 High Similarity NPC232237
0.8772 High Similarity NPC473459
0.8761 High Similarity NPC160415
0.8761 High Similarity NPC471384
0.8761 High Similarity NPC58448
0.8761 High Similarity NPC161674
0.875 High Similarity NPC192600
0.875 High Similarity NPC46665
0.875 High Similarity NPC295823
0.875 High Similarity NPC96641
0.875 High Similarity NPC151543
0.875 High Similarity NPC473343
0.875 High Similarity NPC134835
0.875 High Similarity NPC166422
0.875 High Similarity NPC163183
0.875 High Similarity NPC114287
0.875 High Similarity NPC174720
0.875 High Similarity NPC219180
0.875 High Similarity NPC475467
0.875 High Similarity NPC150400
0.875 High Similarity NPC133818
0.875 High Similarity NPC309714
0.875 High Similarity NPC251309
0.875 High Similarity NPC475287
0.875 High Similarity NPC114304
0.875 High Similarity NPC271138
0.875 High Similarity NPC473826
0.875 High Similarity NPC73318
0.875 High Similarity NPC251263
0.875 High Similarity NPC323341
0.875 High Similarity NPC269315
0.875 High Similarity NPC155410
0.875 High Similarity NPC241909
0.8727 High Similarity NPC127853
0.8716 High Similarity NPC283849
0.8716 High Similarity NPC473538
0.8707 High Similarity NPC75417
0.8696 High Similarity NPC473386
0.8696 High Similarity NPC180550
0.8696 High Similarity NPC309780
0.8696 High Similarity NPC214484
0.8696 High Similarity NPC471577
0.8696 High Similarity NPC35405
0.8696 High Similarity NPC51564
0.8696 High Similarity NPC135849
0.8696 High Similarity NPC469945
0.8696 High Similarity NPC11551
0.8696 High Similarity NPC157868
0.8696 High Similarity NPC475171
0.8696 High Similarity NPC207738
0.8696 High Similarity NPC473884
0.8696 High Similarity NPC39211
0.8696 High Similarity NPC25663
0.8696 High Similarity NPC6377
0.8696 High Similarity NPC114441
0.8696 High Similarity NPC472949

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC473126 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
0.8559 High Similarity NPD8132 Clinical (unspecified phase)
0.8559 High Similarity NPD8328 Phase 3
0.8522 High Similarity NPD8295 Clinical (unspecified phase)
0.8053 Intermediate Similarity NPD6412 Phase 2
0.7934 Intermediate Similarity NPD8516 Approved
0.7934 Intermediate Similarity NPD8515 Approved
0.7934 Intermediate Similarity NPD8517 Approved
0.7934 Intermediate Similarity NPD8513 Phase 3
0.7797 Intermediate Similarity NPD8133 Approved
0.7698 Intermediate Similarity NPD7736 Approved
0.7581 Intermediate Similarity NPD6370 Approved
0.7521 Intermediate Similarity NPD6686 Approved
0.75 Intermediate Similarity NPD8033 Approved
0.75 Intermediate Similarity NPD7319 Approved
0.7419 Intermediate Similarity NPD8377 Approved
0.7419 Intermediate Similarity NPD8294 Approved
0.7419 Intermediate Similarity NPD6054 Approved
0.7402 Intermediate Similarity NPD7507 Approved
0.7387 Intermediate Similarity NPD7748 Approved
0.7364 Intermediate Similarity NPD6411 Approved
0.736 Intermediate Similarity NPD8378 Approved
0.736 Intermediate Similarity NPD8335 Approved
0.736 Intermediate Similarity NPD8296 Approved
0.736 Intermediate Similarity NPD8379 Approved
0.736 Intermediate Similarity NPD7503 Approved
0.736 Intermediate Similarity NPD8380 Approved
0.7345 Intermediate Similarity NPD7902 Approved
0.7344 Intermediate Similarity NPD8293 Discontinued
0.728 Intermediate Similarity NPD6059 Approved
0.7265 Intermediate Similarity NPD8170 Clinical (unspecified phase)
0.7222 Intermediate Similarity NPD6015 Approved
0.7222 Intermediate Similarity NPD6016 Approved
0.7207 Intermediate Similarity NPD7515 Phase 2
0.7188 Intermediate Similarity NPD7492 Approved
0.7182 Intermediate Similarity NPD5764 Clinical (unspecified phase)
0.7182 Intermediate Similarity NPD6101 Approved
0.7165 Intermediate Similarity NPD5988 Approved
0.7143 Intermediate Similarity NPD6319 Approved
0.7132 Intermediate Similarity NPD6616 Approved
0.712 Intermediate Similarity NPD7328 Approved
0.712 Intermediate Similarity NPD7327 Approved
0.7083 Intermediate Similarity NPD5345 Clinical (unspecified phase)
0.708 Intermediate Similarity NPD7900 Approved
0.708 Intermediate Similarity NPD7901 Clinical (unspecified phase)
0.7077 Intermediate Similarity NPD7078 Approved
0.7077 Intermediate Similarity NPD8074 Phase 3
0.7063 Intermediate Similarity NPD7516 Approved
0.704 Intermediate Similarity NPD7115 Discovery
0.6992 Remote Similarity NPD6882 Approved
0.6992 Remote Similarity NPD8297 Approved
0.6991 Remote Similarity NPD5779 Approved
0.6991 Remote Similarity NPD5778 Approved
0.6977 Remote Similarity NPD6067 Discontinued
0.6911 Remote Similarity NPD8413 Clinical (unspecified phase)
0.6905 Remote Similarity NPD6009 Approved
0.6903 Remote Similarity NPD7983 Approved
0.6842 Remote Similarity NPD6399 Phase 3
0.6829 Remote Similarity NPD4634 Approved
0.68 Remote Similarity NPD4632 Approved
0.6767 Remote Similarity NPD6033 Approved
0.6729 Remote Similarity NPD7645 Phase 2
0.6727 Remote Similarity NPD4786 Approved
0.6726 Remote Similarity NPD7285 Clinical (unspecified phase)
0.6697 Remote Similarity NPD3667 Approved
0.6696 Remote Similarity NPD8171 Discontinued
0.6695 Remote Similarity NPD7638 Approved
0.6667 Remote Similarity NPD6899 Approved
0.6667 Remote Similarity NPD6881 Approved
0.664 Remote Similarity NPD6649 Approved
0.664 Remote Similarity NPD8130 Phase 1
0.664 Remote Similarity NPD6650 Approved
0.6639 Remote Similarity NPD7639 Approved
0.6639 Remote Similarity NPD6675 Approved
0.6639 Remote Similarity NPD6402 Approved
0.6639 Remote Similarity NPD5739 Approved
0.6639 Remote Similarity NPD7128 Approved
0.6639 Remote Similarity NPD7640 Approved
0.6613 Remote Similarity NPD6373 Approved
0.6613 Remote Similarity NPD4061 Clinical (unspecified phase)
0.6613 Remote Similarity NPD6372 Approved
0.6609 Remote Similarity NPD8035 Phase 2
0.6609 Remote Similarity NPD8034 Phase 2
0.6609 Remote Similarity NPD6079 Approved
0.6607 Remote Similarity NPD3618 Phase 1
0.6585 Remote Similarity NPD5697 Approved
0.6579 Remote Similarity NPD5328 Approved
0.6565 Remote Similarity NPD6921 Approved
0.656 Remote Similarity NPD7102 Approved
0.656 Remote Similarity NPD6883 Approved
0.656 Remote Similarity NPD7290 Approved
0.6555 Remote Similarity NPD4225 Approved
0.6555 Remote Similarity NPD8029 Clinical (unspecified phase)
0.6541 Remote Similarity NPD8340 Approved
0.6541 Remote Similarity NPD8342 Approved
0.6541 Remote Similarity NPD8341 Approved
0.6541 Remote Similarity NPD8299 Approved
0.6532 Remote Similarity NPD7320 Approved
0.6525 Remote Similarity NPD7839 Suspended
0.6508 Remote Similarity NPD6869 Approved
0.6508 Remote Similarity NPD6617 Approved
0.6508 Remote Similarity NPD6847 Approved
0.65 Remote Similarity NPD5285 Approved
0.65 Remote Similarity NPD4696 Approved
0.65 Remote Similarity NPD5286 Approved
0.6493 Remote Similarity NPD8451 Approved
0.648 Remote Similarity NPD6014 Approved
0.648 Remote Similarity NPD6012 Approved
0.648 Remote Similarity NPD6013 Approved
0.6471 Remote Similarity NPD4755 Approved
0.6466 Remote Similarity NPD7830 Approved
0.6466 Remote Similarity NPD7604 Phase 2
0.6466 Remote Similarity NPD7637 Suspended
0.6466 Remote Similarity NPD7829 Approved
0.6452 Remote Similarity NPD5701 Approved
0.6449 Remote Similarity NPD8449 Approved
0.6444 Remote Similarity NPD8448 Approved
0.6439 Remote Similarity NPD5983 Phase 2
0.6439 Remote Similarity NPD8444 Approved
0.6429 Remote Similarity NPD5955 Clinical (unspecified phase)
0.6423 Remote Similarity NPD8391 Approved
0.6423 Remote Similarity NPD8390 Approved
0.6423 Remote Similarity NPD8392 Approved
0.6423 Remote Similarity NPD5956 Approved
0.641 Remote Similarity NPD4202 Approved
0.6404 Remote Similarity NPD3573 Approved
0.6403 Remote Similarity NPD8450 Suspended
0.64 Remote Similarity NPD6011 Approved
0.6393 Remote Similarity NPD5225 Approved
0.6393 Remote Similarity NPD5211 Phase 2
0.6393 Remote Similarity NPD4633 Approved
0.6393 Remote Similarity NPD5224 Approved
0.6393 Remote Similarity NPD5226 Approved
0.6387 Remote Similarity NPD5221 Approved
0.6387 Remote Similarity NPD5220 Clinical (unspecified phase)
0.6387 Remote Similarity NPD5222 Approved
0.6379 Remote Similarity NPD6698 Approved
0.6379 Remote Similarity NPD46 Approved
0.6372 Remote Similarity NPD7520 Clinical (unspecified phase)
0.6371 Remote Similarity NPD6008 Approved
0.637 Remote Similarity NPD6336 Discontinued
0.6364 Remote Similarity NPD8259 Clinical (unspecified phase)
0.6364 Remote Similarity NPD4700 Approved
0.6356 Remote Similarity NPD5282 Discontinued
0.6348 Remote Similarity NPD7513 Clinical (unspecified phase)
0.6341 Remote Similarity NPD5174 Approved
0.6341 Remote Similarity NPD5175 Approved
0.6336 Remote Similarity NPD7641 Discontinued
0.6333 Remote Similarity NPD5173 Approved
0.6333 Remote Similarity NPD6084 Phase 2
0.6333 Remote Similarity NPD6083 Phase 2
0.6316 Remote Similarity NPD5279 Phase 3
0.6311 Remote Similarity NPD5223 Approved
0.629 Remote Similarity NPD5141 Approved
0.6283 Remote Similarity NPD3668 Phase 3
0.6283 Remote Similarity NPD3665 Phase 1
0.6283 Remote Similarity NPD3133 Approved
0.6283 Remote Similarity NPD3666 Approved
0.6277 Remote Similarity NPD8337 Approved
0.6277 Remote Similarity NPD8336 Approved
0.627 Remote Similarity NPD4730 Approved
0.627 Remote Similarity NPD4729 Approved
0.6261 Remote Similarity NPD7524 Approved
0.626 Remote Similarity NPD8137 Clinical (unspecified phase)
0.6259 Remote Similarity NPD7260 Phase 2
0.625 Remote Similarity NPD4697 Phase 3
0.625 Remote Similarity NPD6401 Clinical (unspecified phase)
0.624 Remote Similarity NPD4767 Approved
0.624 Remote Similarity NPD4768 Approved
0.6239 Remote Similarity NPD7838 Discovery
0.6235 Remote Similarity NPD7799 Discontinued
0.6216 Remote Similarity NPD7525 Registered
0.6214 Remote Similarity NPD8338 Approved
0.6194 Remote Similarity NPD8274 Clinical (unspecified phase)
0.619 Remote Similarity NPD5954 Clinical (unspecified phase)
0.6186 Remote Similarity NPD5284 Approved
0.6186 Remote Similarity NPD5281 Approved
0.6174 Remote Similarity NPD6409 Approved
0.6174 Remote Similarity NPD7146 Approved
0.6174 Remote Similarity NPD5330 Approved
0.6174 Remote Similarity NPD6684 Approved
0.6174 Remote Similarity NPD7521 Approved
0.6174 Remote Similarity NPD3574 Clinical (unspecified phase)
0.6174 Remote Similarity NPD7334 Approved
0.6172 Remote Similarity NPD5251 Approved
0.6172 Remote Similarity NPD5249 Phase 3
0.6172 Remote Similarity NPD5248 Approved
0.6172 Remote Similarity NPD5250 Approved
0.6172 Remote Similarity NPD5247 Approved
0.6167 Remote Similarity NPD5695 Phase 3
0.6165 Remote Similarity NPD7101 Approved
0.6165 Remote Similarity NPD7100 Approved
0.6154 Remote Similarity NPD4753 Phase 2
0.6148 Remote Similarity NPD8080 Discontinued
0.614 Remote Similarity NPD7338 Clinical (unspecified phase)
0.6129 Remote Similarity NPD7632 Discontinued
0.609 Remote Similarity NPD6335 Approved
0.608 Remote Similarity NPD4754 Approved
0.6071 Remote Similarity NPD6914 Discontinued
0.6071 Remote Similarity NPD4695 Discontinued
0.6068 Remote Similarity NPD6672 Approved

Structure

External Identifiers

PubChem CID  
ChEMBL   CHEMBL3613716
ZINC  

Physicochemical Properties

Molecular Weight:  778.45
ALogP:  -1.9123
MLogP:  4.65
XLogP:  4.18
# Rotatable Bonds:  22
Polar Surface Area:  215.83
# H-Bond Aceptor:  13
# H-Bond Donor:  8
# Rings:  7
# Heavy Atoms:  55

Download Data

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