Natural Product: NPC38217

Natural Product ID:  NPC38217
Common Name:   Ginsenoside 20(S)
IUPAC Name:   [(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
Synonyms:  
Molecular Formula:   C44H74O14
Standard InCHIKey:  TUMCLUKPDAUYFA-BYZJAHJESA-N
Standard InCHI:  InChI=1S/C44H74O14/c1-22(2)11-10-15-44(9,53)24-12-17-43(8)31(24)25(47)19-29-41(6)16-14-30(40(4,5)28(41)13-18-42(29,43)7)57-39-37(35(51)32(48)26(20-45)55-39)58-38-36(52)34(50)33(49)27(56-38)21-54-23(3)46/h11,24-39,45,47-53H,10,12-21H2,1-9H3/t24-,25+,26+,27+,28-,29+,30-,31-,32+,33+,34-,35-,36+,37+,38-,39-,41-,42+,43+,44-/m0/s1
Canonical SMILES:  OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3[C@](CCC=C(C)C)(O)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](COC(=O)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
NPO21891 Panax notoginseng Species Araliaceae Eukaryota Steamed Roots PMID[26200131]
NPO29141 Panax ginseng Species Araliaceae Eukaryota TM-MC*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified Activity = 9.3 % 26200131
NPT116 Cell Line HL-60 Homo sapiens IC50 > 10000 nM 26200131
NPT2 Others Unspecified IC50 > 10000 nM 26200131
NPT81 Cell Line A549 Homo sapiens IC50 > 10000 nM 26200131
NPT83 Cell Line MCF7 Homo sapiens IC50 > 10000 nM 26200131
NPT660 Cell Line SW480 Homo sapiens IC50 > 10000 nM 26200131

  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 NPC38217 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 NPC472988
0.99 High Similarity NPC125361
0.99 High Similarity NPC296761
0.99 High Similarity NPC154085
0.99 High Similarity NPC51925
0.99 High Similarity NPC43976
0.9899 High Similarity NPC234160
0.9798 High Similarity NPC473199
0.9706 High Similarity NPC65167
0.9596 High Similarity NPC155010
0.9596 High Similarity NPC114874
0.9596 High Similarity NPC189852
0.9596 High Similarity NPC157659
0.9596 High Similarity NPC473020
0.9596 High Similarity NPC16520
0.9596 High Similarity NPC120123
0.9596 High Similarity NPC286969
0.9596 High Similarity NPC8039
0.9596 High Similarity NPC131479
0.9596 High Similarity NPC245280
0.9596 High Similarity NPC31907
0.9596 High Similarity NPC472252
0.9596 High Similarity NPC211879
0.9515 High Similarity NPC114188
0.95 High Similarity NPC165033
0.95 High Similarity NPC273879
0.9495 High Similarity NPC312553
0.9495 High Similarity NPC159036
0.9495 High Similarity NPC288694
0.9406 High Similarity NPC160816
0.9406 High Similarity NPC269627
0.9406 High Similarity NPC208477
0.9406 High Similarity NPC69737
0.9406 High Similarity NPC208594
0.9406 High Similarity NPC127801
0.9406 High Similarity NPC152584
0.9406 High Similarity NPC194842
0.94 High Similarity NPC16573
0.9394 High Similarity NPC129372
0.9394 High Similarity NPC160734
0.9394 High Similarity NPC88000
0.9394 High Similarity NPC472023
0.9394 High Similarity NPC309425
0.9394 High Similarity NPC4831
0.9394 High Similarity NPC47566
0.9314 High Similarity NPC231340
0.9314 High Similarity NPC14946
0.9314 High Similarity NPC181467
0.9314 High Similarity NPC63368
0.9314 High Similarity NPC208650
0.9307 High Similarity NPC470885
0.9307 High Similarity NPC173583
0.9307 High Similarity NPC187400
0.9307 High Similarity NPC221562
0.93 High Similarity NPC136816
0.9293 High Similarity NPC473200
0.9293 High Similarity NPC7341
0.9223 High Similarity NPC295980
0.9223 High Similarity NPC6931
0.9223 High Similarity NPC220427
0.9223 High Similarity NPC180183
0.9223 High Similarity NPC246124
0.9223 High Similarity NPC159005
0.9208 High Similarity NPC213190
0.9192 High Similarity NPC280825
0.9192 High Similarity NPC234287
0.9159 High Similarity NPC146652
0.9151 High Similarity NPC144068
0.9126 High Similarity NPC473469
0.9126 High Similarity NPC190395
0.9118 High Similarity NPC85593
0.9118 High Similarity NPC31430
0.9109 High Similarity NPC470053
0.9083 High Similarity NPC55532
0.9083 High Similarity NPC469756
0.9083 High Similarity NPC236973
0.9083 High Similarity NPC32177
0.9083 High Similarity NPC470897
0.9083 High Similarity NPC292467
0.9083 High Similarity NPC30483
0.9065 High Similarity NPC473882
0.9038 High Similarity NPC472896
0.9038 High Similarity NPC7213
0.9038 High Similarity NPC472897
0.9029 High Similarity NPC309448
0.9029 High Similarity NPC242748
0.9029 High Similarity NPC472899
0.9029 High Similarity NPC472900
0.9029 High Similarity NPC472898
0.902 High Similarity NPC473198
0.901 High Similarity NPC470054
0.9 High Similarity NPC475629
0.9 High Similarity NPC72260
0.9 High Similarity NPC475556
0.9 High Similarity NPC157739
0.9 High Similarity NPC135369
0.899 High Similarity NPC472989
0.8981 High Similarity NPC212660
0.8972 High Similarity NPC251309
0.8962 High Similarity NPC470748
0.8962 High Similarity NPC472987
0.8962 High Similarity NPC473021
0.8962 High Similarity NPC285410
0.8962 High Similarity NPC263827
0.8962 High Similarity NPC250481
0.8952 High Similarity NPC473844
0.8952 High Similarity NPC51947
0.8952 High Similarity NPC302057
0.8932 High Similarity NPC470060
0.8932 High Similarity NPC470057
0.8932 High Similarity NPC470064
0.8932 High Similarity NPC470061
0.8932 High Similarity NPC470043
0.8932 High Similarity NPC470062
0.8932 High Similarity NPC470058
0.8932 High Similarity NPC470059
0.8922 High Similarity NPC272015
0.8922 High Similarity NPC154452
0.8919 High Similarity NPC173555
0.8919 High Similarity NPC314535
0.8919 High Similarity NPC474908
0.8919 High Similarity NPC475590
0.8919 High Similarity NPC475219
0.8919 High Similarity NPC231518
0.8919 High Similarity NPC475419
0.8919 High Similarity NPC40749
0.8919 High Similarity NPC120390
0.8911 High Similarity NPC282669
0.8911 High Similarity NPC317019
0.8909 High Similarity NPC329905
0.89 High Similarity NPC278939
0.89 High Similarity NPC473555
0.89 High Similarity NPC471770
0.8899 High Similarity NPC93883
0.8879 High Similarity NPC210420
0.8879 High Similarity NPC474265
0.8879 High Similarity NPC233003
0.8868 High Similarity NPC129340
0.8868 High Similarity NPC59804
0.8868 High Similarity NPC279554
0.8868 High Similarity NPC90856
0.8868 High Similarity NPC474589
0.8868 High Similarity NPC56713
0.8868 High Similarity NPC127056
0.8868 High Similarity NPC475296
0.8868 High Similarity NPC269095
0.8868 High Similarity NPC78046
0.8868 High Similarity NPC136877
0.8868 High Similarity NPC270667
0.8868 High Similarity NPC472717
0.8868 High Similarity NPC164194
0.8868 High Similarity NPC174679
0.8868 High Similarity NPC29069
0.8857 High Similarity NPC235824
0.8857 High Similarity NPC88744
0.8846 High Similarity NPC474569
0.8846 High Similarity NPC473476
0.8846 High Similarity NPC470763
0.8846 High Similarity NPC470767
0.8846 High Similarity NPC165405
0.8846 High Similarity NPC473923
0.8839 High Similarity NPC264336
0.8839 High Similarity NPC193893
0.8839 High Similarity NPC74259
0.8839 High Similarity NPC474423
0.8829 High Similarity NPC475136
0.8829 High Similarity NPC473566
0.8829 High Similarity NPC475358
0.8829 High Similarity NPC474466
0.8824 High Similarity NPC121072
0.8824 High Similarity NPC263756
0.8824 High Similarity NPC21064
0.8824 High Similarity NPC117714
0.8818 High Similarity NPC472080
0.8812 High Similarity NPC470068
0.8812 High Similarity NPC477928
0.8807 High Similarity NPC99620
0.8807 High Similarity NPC310341
0.8807 High Similarity NPC63609
0.8807 High Similarity NPC477031
0.8807 High Similarity NPC5311
0.8807 High Similarity NPC193382
0.8807 High Similarity NPC199428
0.8796 High Similarity NPC47063
0.8796 High Similarity NPC44298
0.8796 High Similarity NPC138334
0.8796 High Similarity NPC49413
0.8796 High Similarity NPC473128
0.8796 High Similarity NPC476693
0.8796 High Similarity NPC290608
0.8796 High Similarity NPC204458
0.8796 High Similarity NPC40133
0.8796 High Similarity NPC189884
0.8788 High Similarity NPC211238
0.8785 High Similarity NPC91838
0.8785 High Similarity NPC235841
0.8785 High Similarity NPC30397
0.8785 High Similarity NPC297208
0.8785 High Similarity NPC164419
0.8785 High Similarity NPC108748

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC38217 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
0.9 High Similarity NPD8377 Approved
0.9 High Similarity NPD8294 Approved
0.8919 High Similarity NPD8380 Approved
0.8919 High Similarity NPD8033 Approved
0.8919 High Similarity NPD8296 Approved
0.8919 High Similarity NPD8379 Approved
0.8919 High Similarity NPD8335 Approved
0.8919 High Similarity NPD8378 Approved
0.8649 High Similarity NPD7328 Approved
0.8649 High Similarity NPD7327 Approved
0.8571 High Similarity NPD7516 Approved
0.8455 Intermediate Similarity NPD8133 Approved
0.8261 Intermediate Similarity NPD7503 Approved
0.8136 Intermediate Similarity NPD7507 Approved
0.8091 Intermediate Similarity NPD8132 Clinical (unspecified phase)
0.7966 Intermediate Similarity NPD8328 Phase 3
0.7934 Intermediate Similarity NPD7319 Approved
0.7913 Intermediate Similarity NPD8295 Clinical (unspecified phase)
0.7909 Intermediate Similarity NPD6412 Phase 2
0.7788 Intermediate Similarity NPD8171 Discontinued
0.7705 Intermediate Similarity NPD7736 Approved
0.7679 Intermediate Similarity NPD6686 Approved
0.748 Intermediate Similarity NPD8293 Discontinued
0.7475 Intermediate Similarity NPD7525 Registered
0.7431 Intermediate Similarity NPD7638 Approved
0.7411 Intermediate Similarity NPD8170 Clinical (unspecified phase)
0.7364 Intermediate Similarity NPD7640 Approved
0.7364 Intermediate Similarity NPD7639 Approved
0.7295 Intermediate Similarity NPD6370 Approved
0.7265 Intermediate Similarity NPD6882 Approved
0.7265 Intermediate Similarity NPD8297 Approved
0.7213 Intermediate Similarity NPD8517 Approved
0.7213 Intermediate Similarity NPD8516 Approved
0.7213 Intermediate Similarity NPD8513 Phase 3
0.7213 Intermediate Similarity NPD8515 Approved
0.7196 Intermediate Similarity NPD8034 Phase 2
0.7196 Intermediate Similarity NPD8035 Phase 2
0.7177 Intermediate Similarity NPD7492 Approved
0.7167 Intermediate Similarity NPD6009 Approved
0.7132 Intermediate Similarity NPD7625 Phase 1
0.7131 Intermediate Similarity NPD6319 Approved
0.7131 Intermediate Similarity NPD6059 Approved
0.7131 Intermediate Similarity NPD6054 Approved
0.712 Intermediate Similarity NPD6616 Approved
0.7064 Intermediate Similarity NPD7748 Approved
0.7063 Intermediate Similarity NPD7078 Approved
0.7059 Intermediate Similarity NPD4632 Approved
0.7054 Intermediate Similarity NPD8449 Approved
0.7043 Intermediate Similarity NPD6402 Approved
0.7043 Intermediate Similarity NPD6675 Approved
0.7043 Intermediate Similarity NPD7128 Approved
0.7043 Intermediate Similarity NPD5739 Approved
0.703 Intermediate Similarity NPD7645 Phase 2
0.7027 Intermediate Similarity NPD7902 Approved
0.7009 Intermediate Similarity NPD6372 Approved
0.7009 Intermediate Similarity NPD6373 Approved
0.7 Intermediate Similarity NPD8450 Suspended
0.6981 Remote Similarity NPD7524 Approved
0.6972 Remote Similarity NPD6399 Phase 3
0.6952 Remote Similarity NPD7520 Clinical (unspecified phase)
0.6935 Remote Similarity NPD6016 Approved
0.6935 Remote Similarity NPD6015 Approved
0.6923 Remote Similarity NPD7320 Approved
0.6923 Remote Similarity NPD6881 Approved
0.6923 Remote Similarity NPD6899 Approved
0.6891 Remote Similarity NPD8413 Clinical (unspecified phase)
0.6891 Remote Similarity NPD6649 Approved
0.6891 Remote Similarity NPD6650 Approved
0.6891 Remote Similarity NPD8130 Phase 1
0.6885 Remote Similarity NPD7115 Discovery
0.6881 Remote Similarity NPD7515 Phase 2
0.688 Remote Similarity NPD5988 Approved
0.6857 Remote Similarity NPD7338 Clinical (unspecified phase)
0.6838 Remote Similarity NPD5701 Approved
0.6838 Remote Similarity NPD5697 Approved
0.6825 Remote Similarity NPD6067 Discontinued
0.6807 Remote Similarity NPD6883 Approved
0.6807 Remote Similarity NPD7102 Approved
0.6807 Remote Similarity NPD7290 Approved
0.6796 Remote Similarity NPD6928 Phase 2
0.6783 Remote Similarity NPD7632 Discontinued
0.6762 Remote Similarity NPD6695 Phase 3
0.6757 Remote Similarity NPD7901 Clinical (unspecified phase)
0.6757 Remote Similarity NPD7900 Approved
0.675 Remote Similarity NPD6847 Approved
0.675 Remote Similarity NPD6617 Approved
0.675 Remote Similarity NPD6869 Approved
0.6726 Remote Similarity NPD6084 Phase 2
0.6726 Remote Similarity NPD6083 Phase 2
0.6723 Remote Similarity NPD6014 Approved
0.6723 Remote Similarity NPD4061 Clinical (unspecified phase)
0.6723 Remote Similarity NPD6013 Approved
0.6723 Remote Similarity NPD6012 Approved
0.6693 Remote Similarity NPD7604 Phase 2
0.6667 Remote Similarity NPD4225 Approved
0.6667 Remote Similarity NPD5983 Phase 2
0.6667 Remote Similarity NPD7750 Discontinued
0.6639 Remote Similarity NPD5345 Clinical (unspecified phase)
0.6639 Remote Similarity NPD6011 Approved
0.6634 Remote Similarity NPD7339 Approved
0.6634 Remote Similarity NPD6942 Approved
0.6615 Remote Similarity NPD6033 Approved
0.6612 Remote Similarity NPD6401 Clinical (unspecified phase)
0.661 Remote Similarity NPD6008 Approved
0.6604 Remote Similarity NPD3670 Clinical (unspecified phase)
0.6604 Remote Similarity NPD3669 Approved
0.6589 Remote Similarity NPD6336 Discontinued
0.6579 Remote Similarity NPD4755 Approved
0.6577 Remote Similarity NPD7637 Suspended
0.6569 Remote Similarity NPD6933 Approved
0.6552 Remote Similarity NPD5344 Discontinued
0.6545 Remote Similarity NPD6051 Approved
0.6545 Remote Similarity NPD5328 Approved
0.6542 Remote Similarity NPD4786 Approved
0.6532 Remote Similarity NPD6940 Discontinued
0.6529 Remote Similarity NPD4634 Approved
0.6529 Remote Similarity NPD5955 Clinical (unspecified phase)
0.6522 Remote Similarity NPD8029 Clinical (unspecified phase)
0.6518 Remote Similarity NPD4202 Approved
0.6476 Remote Similarity NPD6931 Approved
0.6476 Remote Similarity NPD6930 Phase 2
0.6466 Remote Similarity NPD4700 Approved
0.6466 Remote Similarity NPD5285 Approved
0.6466 Remote Similarity NPD4696 Approved
0.6466 Remote Similarity NPD5286 Approved
0.6465 Remote Similarity NPD4267 Clinical (unspecified phase)
0.6455 Remote Similarity NPD7513 Clinical (unspecified phase)
0.6442 Remote Similarity NPD6697 Approved
0.6442 Remote Similarity NPD6114 Approved
0.6442 Remote Similarity NPD6118 Approved
0.6442 Remote Similarity NPD6115 Approved
0.6429 Remote Similarity NPD6079 Approved
0.6422 Remote Similarity NPD3618 Phase 1
0.6412 Remote Similarity NPD8074 Phase 3
0.6408 Remote Similarity NPD3701 Clinical (unspecified phase)
0.6404 Remote Similarity NPD5695 Phase 3
0.64 Remote Similarity NPD6274 Approved
0.6381 Remote Similarity NPD6929 Approved
0.6379 Remote Similarity NPD5696 Approved
0.6378 Remote Similarity NPD7100 Approved
0.6378 Remote Similarity NPD7101 Approved
0.6373 Remote Similarity NPD6926 Approved
0.6373 Remote Similarity NPD6924 Approved
0.6373 Remote Similarity NPD1810 Approved
0.6373 Remote Similarity NPD1811 Approved
0.6364 Remote Similarity NPD4751 Clinical (unspecified phase)
0.6356 Remote Similarity NPD5225 Approved
0.6356 Remote Similarity NPD5224 Approved
0.6356 Remote Similarity NPD5211 Phase 2
0.6356 Remote Similarity NPD5226 Approved
0.6356 Remote Similarity NPD4633 Approved
0.6355 Remote Similarity NPD3667 Approved
0.6346 Remote Similarity NPD6116 Phase 1
0.6346 Remote Similarity NPD6932 Approved
0.6333 Remote Similarity NPD4768 Approved
0.6333 Remote Similarity NPD4767 Approved
0.6306 Remote Similarity NPD6672 Approved
0.6306 Remote Similarity NPD5737 Approved
0.6303 Remote Similarity NPD5174 Approved
0.6303 Remote Similarity NPD5175 Approved
0.6299 Remote Similarity NPD6335 Approved
0.6283 Remote Similarity NPD7087 Discontinued
0.6281 Remote Similarity NPD5954 Clinical (unspecified phase)
0.6279 Remote Similarity NPD6909 Approved
0.6279 Remote Similarity NPD6908 Approved
0.6273 Remote Similarity NPD7334 Approved
0.6273 Remote Similarity NPD7146 Approved
0.6273 Remote Similarity NPD6409 Approved
0.6273 Remote Similarity NPD5330 Approved
0.6273 Remote Similarity NPD7521 Approved
0.6273 Remote Similarity NPD6684 Approved
0.6271 Remote Similarity NPD5223 Approved
0.6261 Remote Similarity NPD6356 Clinical (unspecified phase)
0.625 Remote Similarity NPD6117 Approved
0.625 Remote Similarity NPD4753 Phase 2
0.625 Remote Similarity NPD5141 Approved
0.6241 Remote Similarity NPD8336 Approved
0.6241 Remote Similarity NPD8337 Approved
0.623 Remote Similarity NPD4730 Approved
0.623 Remote Similarity NPD4729 Approved
0.6226 Remote Similarity NPD6683 Phase 2
0.622 Remote Similarity NPD6317 Approved
0.6207 Remote Similarity NPD4697 Phase 3
0.6207 Remote Similarity NPD5220 Clinical (unspecified phase)
0.6207 Remote Similarity NPD5222 Approved
0.6207 Remote Similarity NPD5221 Approved
0.6195 Remote Similarity NPD3168 Discontinued
0.6195 Remote Similarity NPD7838 Discovery
0.6195 Remote Similarity NPD6698 Approved
0.6195 Remote Similarity NPD46 Approved
0.619 Remote Similarity NPD5776 Phase 2
0.619 Remote Similarity NPD6925 Approved
0.6186 Remote Similarity NPD6648 Approved
0.6182 Remote Similarity NPD6893 Approved
0.6176 Remote Similarity NPD4243 Approved
0.6172 Remote Similarity NPD6313 Approved
0.6172 Remote Similarity NPD6314 Approved
0.6168 Remote Similarity NPD7514 Phase 3
0.6168 Remote Similarity NPD7509 Discontinued
0.6167 Remote Similarity NPD4754 Approved

Structure

External Identifiers

PubChem CID   100937823
ChEMBL   CHEMBL3594355
ZINC  

Physicochemical Properties

Molecular Weight:  826.51
ALogP:  -0.5798
MLogP:  4.76
XLogP:  5.629
# Rotatable Bonds:  29
Polar Surface Area:  225.06
# H-Bond Aceptor:  14
# H-Bond Donor:  8
# Rings:  6
# Heavy Atoms:  58

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
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Biological Activities  
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