Natural Product: NPC8431

Natural Product ID:  NPC8431
Common Name:   Floralginsenoside Ta
IUPAC Name:   (6S)-2-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,6,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-1-en-3-one
Synonyms:   Floralginsenoside Ta
Molecular Formula:   C36H60O10
Standard InCHIKey:  WASDVSJZUWYOKU-ZWRGRXQVSA-N
Standard InCHI:  InChI=1S/C36H60O10/c1-18(2)20(38)10-14-36(8,46-31-29(44)28(43)27(42)23(17-37)45-31)19-9-13-34(6)26(19)21(39)15-24-33(5)12-11-25(41)32(3,4)30(33)22(40)16-35(24,34)7/h19,21-31,37,39-44H,1,9-17H2,2-8H3/t19-,21+,22-,23+,24+,25-,26-,27+,28-,29+,30-,31-,33+,34+,35+,36-/m0/s1
Canonical SMILES:  OC[C@H]1O[C@@H](O[C@]([C@H]2CC[C@@]3([C@@H]2[C@H](O)C[C@H]2[C@@]3(C)C[C@@H]([C@@H]3[C@]2(C)CC[C@@H](C3(C)C)O)O)C)(CCC(=O)C(=C)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
NPO29141 Panax ginseng Species Araliaceae Eukaryota Flower buds PMID[19926279]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT116 Cell Line HL-60 Homo sapiens Activity = 29.8 % DrugMatrix in vivo data: Pathology
NPT116 Cell Line HL-60 Homo sapiens IC50 = 36300 nM 17850214

  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 NPC8431 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
0.9804 High Similarity NPC274833
0.9709 High Similarity NPC472719
0.9709 High Similarity NPC207845
0.9434 High Similarity NPC472718
0.9245 High Similarity NPC73986
0.9135 High Similarity NPC88744
0.9057 High Similarity NPC272242
0.9048 High Similarity NPC91583
0.9048 High Similarity NPC240125
0.9048 High Similarity NPC473844
0.9048 High Similarity NPC51947
0.902 High Similarity NPC94919
0.8972 High Similarity NPC471245
0.8962 High Similarity NPC475317
0.8962 High Similarity NPC154856
0.8962 High Similarity NPC52241
0.89 High Similarity NPC472989
0.8889 High Similarity NPC260665
0.8889 High Similarity NPC102619
0.8879 High Similarity NPC275668
0.8879 High Similarity NPC1876
0.8879 High Similarity NPC240734
0.8879 High Similarity NPC91838
0.8879 High Similarity NPC11035
0.8879 High Similarity NPC122339
0.8879 High Similarity NPC204392
0.8818 High Similarity NPC473304
0.8807 High Similarity NPC74727
0.8807 High Similarity NPC477580
0.8796 High Similarity NPC470543
0.8796 High Similarity NPC473303
0.8796 High Similarity NPC243572
0.8796 High Similarity NPC210420
0.8796 High Similarity NPC145625
0.8796 High Similarity NPC471244
0.8796 High Similarity NPC474265
0.8796 High Similarity NPC130427
0.8785 High Similarity NPC473324
0.8774 High Similarity NPC224414
0.8739 High Similarity NPC239293
0.8727 High Similarity NPC88945
0.8716 High Similarity NPC146563
0.8704 High Similarity NPC285410
0.8704 High Similarity NPC263827
0.8704 High Similarity NPC63244
0.8704 High Similarity NPC250481
0.8692 High Similarity NPC131903
0.8679 High Similarity NPC287269
0.8679 High Similarity NPC471461
0.8679 High Similarity NPC67745
0.8636 High Similarity NPC474557
0.8636 High Similarity NPC54395
0.8636 High Similarity NPC473882
0.8636 High Similarity NPC469821
0.8624 High Similarity NPC157929
0.8624 High Similarity NPC477253
0.8611 High Similarity NPC137104
0.8611 High Similarity NPC106760
0.8611 High Similarity NPC474786
0.8611 High Similarity NPC129340
0.8611 High Similarity NPC471476
0.8611 High Similarity NPC320383
0.8598 High Similarity NPC195708
0.8598 High Similarity NPC469733
0.8598 High Similarity NPC55973
0.8598 High Similarity NPC63841
0.8598 High Similarity NPC469729
0.8596 High Similarity NPC28532
0.8585 High Similarity NPC473199
0.8585 High Similarity NPC130511
0.8585 High Similarity NPC12823
0.8585 High Similarity NPC307660
0.8584 High Similarity NPC470312
0.8584 High Similarity NPC471406
0.8571 High Similarity NPC34562
0.8559 High Similarity NPC469823
0.8559 High Similarity NPC469820
0.8559 High Similarity NPC137414
0.8559 High Similarity NPC279638
0.8558 High Similarity NPC477172
0.8558 High Similarity NPC4831
0.8558 High Similarity NPC309425
0.8558 High Similarity NPC472023
0.8558 High Similarity NPC88000
0.8558 High Similarity NPC129372
0.8558 High Similarity NPC160734
0.8558 High Similarity NPC47566
0.8545 High Similarity NPC94141
0.8545 High Similarity NPC471252
0.8545 High Similarity NPC132668
0.8545 High Similarity NPC471248
0.8545 High Similarity NPC477944
0.8532 High Similarity NPC329953
0.8532 High Similarity NPC269466
0.8519 High Similarity NPC469744
0.8519 High Similarity NPC265655
0.8519 High Similarity NPC477070
0.8519 High Similarity NPC246205
0.8519 High Similarity NPC274827
0.8519 High Similarity NPC477069
0.8505 High Similarity NPC186054
0.8491 Intermediate Similarity NPC301787
0.8482 Intermediate Similarity NPC477252
0.8482 Intermediate Similarity NPC156651
0.8476 Intermediate Similarity NPC136816
0.8468 Intermediate Similarity NPC17165
0.8468 Intermediate Similarity NPC165439
0.8462 Intermediate Similarity NPC41843
0.8462 Intermediate Similarity NPC20028
0.8462 Intermediate Similarity NPC7341
0.8462 Intermediate Similarity NPC473200
0.8455 Intermediate Similarity NPC471967
0.8455 Intermediate Similarity NPC37739
0.8455 Intermediate Similarity NPC474927
0.8455 Intermediate Similarity NPC233003
0.8455 Intermediate Similarity NPC46388
0.844 Intermediate Similarity NPC471093
0.844 Intermediate Similarity NPC114961
0.844 Intermediate Similarity NPC101450
0.844 Intermediate Similarity NPC85391
0.844 Intermediate Similarity NPC27551
0.8435 Intermediate Similarity NPC475431
0.8426 Intermediate Similarity NPC472988
0.8426 Intermediate Similarity NPC89860
0.8426 Intermediate Similarity NPC295389
0.8426 Intermediate Similarity NPC469984
0.8426 Intermediate Similarity NPC473410
0.8426 Intermediate Similarity NPC189663
0.8426 Intermediate Similarity NPC471094
0.8426 Intermediate Similarity NPC38217
0.8426 Intermediate Similarity NPC230888
0.8426 Intermediate Similarity NPC232133
0.8421 Intermediate Similarity NPC108072
0.8411 Intermediate Similarity NPC95243
0.8411 Intermediate Similarity NPC63023
0.8411 Intermediate Similarity NPC56656
0.8411 Intermediate Similarity NPC222833
0.8411 Intermediate Similarity NPC4115
0.8411 Intermediate Similarity NPC165405
0.8407 Intermediate Similarity NPC86020
0.8407 Intermediate Similarity NPC469822
0.8407 Intermediate Similarity NPC475632
0.8407 Intermediate Similarity NPC45475
0.8396 Intermediate Similarity NPC120123
0.8396 Intermediate Similarity NPC8039
0.8396 Intermediate Similarity NPC213190
0.8396 Intermediate Similarity NPC157659
0.8396 Intermediate Similarity NPC139347
0.8396 Intermediate Similarity NPC31907
0.8396 Intermediate Similarity NPC114874
0.8396 Intermediate Similarity NPC472252
0.8396 Intermediate Similarity NPC155010
0.8396 Intermediate Similarity NPC286969
0.8396 Intermediate Similarity NPC473020
0.8396 Intermediate Similarity NPC211879
0.8396 Intermediate Similarity NPC131479
0.8396 Intermediate Similarity NPC189852
0.8396 Intermediate Similarity NPC16520
0.8396 Intermediate Similarity NPC245280
0.8393 Intermediate Similarity NPC244127
0.8393 Intermediate Similarity NPC229752
0.8381 Intermediate Similarity NPC14634
0.8381 Intermediate Similarity NPC252614
0.8381 Intermediate Similarity NPC31346
0.8378 Intermediate Similarity NPC251309
0.8378 Intermediate Similarity NPC271138
0.8378 Intermediate Similarity NPC178981
0.8378 Intermediate Similarity NPC204458
0.8378 Intermediate Similarity NPC62696
0.8378 Intermediate Similarity NPC269315
0.8378 Intermediate Similarity NPC189884
0.8378 Intermediate Similarity NPC293038
0.8378 Intermediate Similarity NPC47063
0.8378 Intermediate Similarity NPC138334
0.8365 Intermediate Similarity NPC157739
0.8365 Intermediate Similarity NPC280825
0.8365 Intermediate Similarity NPC234287
0.8364 Intermediate Similarity NPC477073
0.8364 Intermediate Similarity NPC213320
0.8364 Intermediate Similarity NPC292196
0.8364 Intermediate Similarity NPC191763
0.8364 Intermediate Similarity NPC29505
0.8349 Intermediate Similarity NPC51925
0.8349 Intermediate Similarity NPC469983
0.8349 Intermediate Similarity NPC43976
0.8349 Intermediate Similarity NPC252679
0.8349 Intermediate Similarity NPC137917
0.8349 Intermediate Similarity NPC204407
0.8349 Intermediate Similarity NPC118721
0.8349 Intermediate Similarity NPC102741
0.8349 Intermediate Similarity NPC237503
0.8349 Intermediate Similarity NPC57362
0.8349 Intermediate Similarity NPC154085
0.8349 Intermediate Similarity NPC306746
0.8349 Intermediate Similarity NPC296761
0.8349 Intermediate Similarity NPC167383
0.8349 Intermediate Similarity NPC125361
0.8348 Intermediate Similarity NPC476675
0.8348 Intermediate Similarity NPC470478
0.8348 Intermediate Similarity NPC202051

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC8431 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
0.8545 High Similarity NPD8133 Approved
0.8333 Intermediate Similarity NPD6412 Phase 2
0.8182 Intermediate Similarity NPD8132 Clinical (unspecified phase)
0.8067 Intermediate Similarity NPD7507 Approved
0.7982 Intermediate Similarity NPD8170 Clinical (unspecified phase)
0.7934 Intermediate Similarity NPD7736 Approved
0.7899 Intermediate Similarity NPD8328 Phase 3
0.7869 Intermediate Similarity NPD7319 Approved
0.7815 Intermediate Similarity NPD6370 Approved
0.7797 Intermediate Similarity NPD8294 Approved
0.7797 Intermediate Similarity NPD8377 Approved
0.7788 Intermediate Similarity NPD8034 Phase 2
0.7788 Intermediate Similarity NPD8035 Phase 2
0.7778 Intermediate Similarity NPD7327 Approved
0.7778 Intermediate Similarity NPD7328 Approved
0.7768 Intermediate Similarity NPD6686 Approved
0.7731 Intermediate Similarity NPD8380 Approved
0.7731 Intermediate Similarity NPD8335 Approved
0.7731 Intermediate Similarity NPD8378 Approved
0.7731 Intermediate Similarity NPD8379 Approved
0.7731 Intermediate Similarity NPD8033 Approved
0.7731 Intermediate Similarity NPD8296 Approved
0.7712 Intermediate Similarity NPD7516 Approved
0.7692 Intermediate Similarity NPD8295 Clinical (unspecified phase)
0.7647 Intermediate Similarity NPD6054 Approved
0.7561 Intermediate Similarity NPD8293 Discontinued
0.75 Intermediate Similarity NPD6059 Approved
0.75 Intermediate Similarity NPD8297 Approved
0.75 Intermediate Similarity NPD6882 Approved
0.7438 Intermediate Similarity NPD6015 Approved
0.7438 Intermediate Similarity NPD7503 Approved
0.7438 Intermediate Similarity NPD6016 Approved
0.7398 Intermediate Similarity NPD7492 Approved
0.7395 Intermediate Similarity NPD6009 Approved
0.7383 Intermediate Similarity NPD8171 Discontinued
0.7379 Intermediate Similarity NPD7520 Clinical (unspecified phase)
0.7377 Intermediate Similarity NPD5988 Approved
0.7355 Intermediate Similarity NPD6319 Approved
0.7339 Intermediate Similarity NPD6616 Approved
0.7288 Intermediate Similarity NPD4632 Approved
0.728 Intermediate Similarity NPD7078 Approved
0.7265 Intermediate Similarity NPD6650 Approved
0.7265 Intermediate Similarity NPD6649 Approved
0.725 Intermediate Similarity NPD7115 Discovery
0.7241 Intermediate Similarity NPD6372 Approved
0.7241 Intermediate Similarity NPD6373 Approved
0.7184 Intermediate Similarity NPD4788 Approved
0.7177 Intermediate Similarity NPD6067 Discontinued
0.7155 Intermediate Similarity NPD6881 Approved
0.7155 Intermediate Similarity NPD6899 Approved
0.7155 Intermediate Similarity NPD5345 Clinical (unspecified phase)
0.713 Intermediate Similarity NPD6675 Approved
0.713 Intermediate Similarity NPD7128 Approved
0.713 Intermediate Similarity NPD6402 Approved
0.713 Intermediate Similarity NPD5739 Approved
0.7119 Intermediate Similarity NPD8130 Phase 1
0.7117 Intermediate Similarity NPD7902 Approved
0.7069 Intermediate Similarity NPD5697 Approved
0.7064 Intermediate Similarity NPD6399 Phase 3
0.7054 Intermediate Similarity NPD7638 Approved
0.7034 Intermediate Similarity NPD4634 Approved
0.7034 Intermediate Similarity NPD6883 Approved
0.7034 Intermediate Similarity NPD7290 Approved
0.7034 Intermediate Similarity NPD7102 Approved
0.7009 Intermediate Similarity NPD7320 Approved
0.7 Intermediate Similarity NPD7748 Approved
0.6991 Remote Similarity NPD7640 Approved
0.6991 Remote Similarity NPD4696 Approved
0.6991 Remote Similarity NPD5285 Approved
0.6991 Remote Similarity NPD7639 Approved
0.6991 Remote Similarity NPD5286 Approved
0.6981 Remote Similarity NPD3618 Phase 1
0.6975 Remote Similarity NPD6617 Approved
0.6975 Remote Similarity NPD6869 Approved
0.6975 Remote Similarity NPD6847 Approved
0.6972 Remote Similarity NPD6079 Approved
0.6964 Remote Similarity NPD4755 Approved
0.6953 Remote Similarity NPD6033 Approved
0.6949 Remote Similarity NPD6012 Approved
0.6949 Remote Similarity NPD6013 Approved
0.6949 Remote Similarity NPD6014 Approved
0.6944 Remote Similarity NPD5328 Approved
0.6923 Remote Similarity NPD5701 Approved
0.6909 Remote Similarity NPD4202 Approved
0.6905 Remote Similarity NPD7604 Phase 2
0.6885 Remote Similarity NPD6940 Discontinued
0.688 Remote Similarity NPD8517 Approved
0.688 Remote Similarity NPD5983 Phase 2
0.688 Remote Similarity NPD8516 Approved
0.688 Remote Similarity NPD8515 Approved
0.688 Remote Similarity NPD8513 Phase 3
0.687 Remote Similarity NPD5225 Approved
0.687 Remote Similarity NPD4633 Approved
0.687 Remote Similarity NPD5226 Approved
0.687 Remote Similarity NPD5224 Approved
0.687 Remote Similarity NPD5211 Phase 2
0.6864 Remote Similarity NPD6011 Approved
0.6863 Remote Similarity NPD6115 Approved
0.6863 Remote Similarity NPD6697 Approved
0.6863 Remote Similarity NPD6118 Approved
0.6863 Remote Similarity NPD6114 Approved
0.6847 Remote Similarity NPD7900 Approved
0.6847 Remote Similarity NPD7901 Clinical (unspecified phase)
0.6842 Remote Similarity NPD4700 Approved
0.6838 Remote Similarity NPD6008 Approved
0.6818 Remote Similarity NPD7515 Phase 2
0.6814 Remote Similarity NPD6084 Phase 2
0.6814 Remote Similarity NPD6083 Phase 2
0.681 Remote Similarity NPD5174 Approved
0.681 Remote Similarity NPD5175 Approved
0.6807 Remote Similarity NPD4061 Clinical (unspecified phase)
0.6797 Remote Similarity NPD6336 Discontinued
0.6792 Remote Similarity NPD4786 Approved
0.6783 Remote Similarity NPD5223 Approved
0.6765 Remote Similarity NPD6116 Phase 1
0.6752 Remote Similarity NPD5141 Approved
0.675 Remote Similarity NPD5955 Clinical (unspecified phase)
0.6731 Remote Similarity NPD6928 Phase 2
0.6731 Remote Similarity NPD7525 Registered
0.6726 Remote Similarity NPD5221 Approved
0.6726 Remote Similarity NPD5220 Clinical (unspecified phase)
0.6726 Remote Similarity NPD5222 Approved
0.6726 Remote Similarity NPD4697 Phase 3
0.6723 Remote Similarity NPD4729 Approved
0.6723 Remote Similarity NPD4730 Approved
0.6695 Remote Similarity NPD4767 Approved
0.6695 Remote Similarity NPD4768 Approved
0.6694 Remote Similarity NPD6401 Clinical (unspecified phase)
0.6667 Remote Similarity NPD5173 Approved
0.6667 Remote Similarity NPD6117 Approved
0.6637 Remote Similarity NPD4629 Approved
0.6637 Remote Similarity NPD5210 Approved
0.6636 Remote Similarity NPD4753 Phase 2
0.6614 Remote Similarity NPD6921 Approved
0.6613 Remote Similarity NPD6274 Approved
0.6612 Remote Similarity NPD5249 Phase 3
0.6612 Remote Similarity NPD5247 Approved
0.6612 Remote Similarity NPD5251 Approved
0.6612 Remote Similarity NPD5250 Approved
0.6612 Remote Similarity NPD5248 Approved
0.6609 Remote Similarity NPD5696 Approved
0.6604 Remote Similarity NPD3667 Approved
0.66 Remote Similarity NPD4809 Clinical (unspecified phase)
0.66 Remote Similarity NPD4808 Clinical (unspecified phase)
0.6591 Remote Similarity NPD5956 Approved
0.6587 Remote Similarity NPD7100 Approved
0.6587 Remote Similarity NPD7101 Approved
0.6583 Remote Similarity NPD5128 Approved
0.6581 Remote Similarity NPD7632 Discontinued
0.6569 Remote Similarity NPD3703 Phase 2
0.6557 Remote Similarity NPD8413 Clinical (unspecified phase)
0.6545 Remote Similarity NPD7513 Clinical (unspecified phase)
0.6542 Remote Similarity NPD3670 Clinical (unspecified phase)
0.6542 Remote Similarity NPD3669 Approved
0.6525 Remote Similarity NPD4754 Approved
0.6514 Remote Similarity NPD3574 Clinical (unspecified phase)
0.6508 Remote Similarity NPD6335 Approved
0.65 Remote Similarity NPD5954 Clinical (unspecified phase)
0.6491 Remote Similarity NPD5695 Phase 3
0.6491 Remote Similarity NPD6356 Clinical (unspecified phase)
0.6481 Remote Similarity NPD3133 Approved
0.6481 Remote Similarity NPD3665 Phase 1
0.6481 Remote Similarity NPD3666 Approved
0.6471 Remote Similarity NPD6113 Clinical (unspecified phase)
0.6466 Remote Similarity NPD4225 Approved
0.6429 Remote Similarity NPD6317 Approved
0.6423 Remote Similarity NPD5215 Approved
0.6423 Remote Similarity NPD5217 Approved
0.6423 Remote Similarity NPD5216 Approved
0.64 Remote Similarity NPD3699 Clinical (unspecified phase)
0.64 Remote Similarity NPD4267 Clinical (unspecified phase)
0.64 Remote Similarity NPD3700 Clinical (unspecified phase)
0.6396 Remote Similarity NPD6672 Approved
0.6396 Remote Similarity NPD5737 Approved
0.6378 Remote Similarity NPD6313 Approved
0.6378 Remote Similarity NPD6314 Approved
0.6364 Remote Similarity NPD6409 Approved
0.6364 Remote Similarity NPD5330 Approved
0.6364 Remote Similarity NPD7521 Approved
0.6364 Remote Similarity NPD6684 Approved
0.6364 Remote Similarity NPD7146 Approved
0.6364 Remote Similarity NPD7334 Approved
0.6357 Remote Similarity NPD6909 Approved
0.6357 Remote Similarity NPD6908 Approved
0.6357 Remote Similarity NPD6291 Clinical (unspecified phase)
0.6355 Remote Similarity NPD1780 Approved
0.6355 Remote Similarity NPD1779 Approved
0.6349 Remote Similarity NPD6868 Approved
0.6341 Remote Similarity NPD5134 Clinical (unspecified phase)
0.6341 Remote Similarity NPD5169 Approved
0.6341 Remote Similarity NPD5135 Approved
0.6316 Remote Similarity NPD8336 Approved
0.6316 Remote Similarity NPD8337 Approved
0.6306 Remote Similarity NPD7524 Approved
0.6306 Remote Similarity NPD3573 Approved
0.63 Remote Similarity NPD5360 Phase 3
0.63 Remote Similarity NPD5361 Clinical (unspecified phase)
0.6296 Remote Similarity NPD4221 Approved
0.6296 Remote Similarity NPD4223 Phase 3
0.629 Remote Similarity NPD5127 Approved

Structure

External Identifiers

PubChem CID   46224641
ChEMBL   CHEMBL583814
ZINC  

Physicochemical Properties

Molecular Weight:  652.42
ALogP:  -0.8652
MLogP:  4.32
XLogP:  3.475
# Rotatable Bonds:  22
Polar Surface Area:  177.14
# H-Bond Aceptor:  10
# H-Bond Donor:  7
# Rings:  5
# Heavy Atoms:  46

Download Data

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