Natural Product: NPC472989

Natural Product ID:  NPC472989
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C36H62O9
Standard InCHIKey:  NAZVBLNKFABUDF-WKTDWBCKSA-N
Standard InCHI:  InChI=1S/C36H62O9/c1-19(10-9-13-32(2,3)43)20-11-15-35(7)26(20)21(38)16-24-34(6)14-12-25(39)33(4,5)30(34)22(17-36(24,35)8)44-31-29(42)28(41)27(40)23(18-37)45-31/h20-31,37-43H,1,9-18H2,2-8H3/t20-,21-,22+,23-,24-,25+,26+,27-,28+,29-,30+,31-,34-,35-,36-/m1/s1
Canonical SMILES:  OC[C@H]1O[C@@H](O[C@H]2C[C@]3(C)[C@@H]([C@@]4([C@@H]2C(C)(C)[C@@H](O)CC4)C)C[C@H]([C@H]2[C@@]3(C)CC[C@@H]2C(=C)CCCC(O)(C)C)O)[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]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified IC50 > 10000 nM 8350090
NPT660 Cell Line SW480 Homo sapiens IC50 > 10000 nM PubChem BioAssay data set
NPT116 Cell Line HL-60 Homo sapiens IC50 > 10000 nM 10924160
NPT83 Cell Line MCF7 Homo sapiens IC50 > 10000 nM 20439614
NPT2 Others Unspecified Activity = 8.3 % 17958396
NPT81 Cell Line A549 Homo sapiens IC50 > 10000 nM 26225905

  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 NPC472989 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
0.957 High Similarity NPC88000
0.957 High Similarity NPC47566
0.957 High Similarity NPC472023
0.957 High Similarity NPC309425
0.957 High Similarity NPC4831
0.957 High Similarity NPC129372
0.957 High Similarity NPC160734
0.9468 High Similarity NPC136816
0.9462 High Similarity NPC473200
0.9462 High Similarity NPC7341
0.9368 High Similarity NPC31907
0.9368 High Similarity NPC155010
0.9368 High Similarity NPC472252
0.9368 High Similarity NPC16520
0.9368 High Similarity NPC189852
0.9368 High Similarity NPC211879
0.9368 High Similarity NPC8039
0.9368 High Similarity NPC213190
0.9368 High Similarity NPC131479
0.9368 High Similarity NPC157659
0.9368 High Similarity NPC245280
0.9368 High Similarity NPC473020
0.9368 High Similarity NPC120123
0.9368 High Similarity NPC286969
0.9368 High Similarity NPC114874
0.9362 High Similarity NPC31346
0.9355 High Similarity NPC234287
0.9355 High Similarity NPC280825
0.9271 High Similarity NPC475521
0.9271 High Similarity NPC476360
0.9271 High Similarity NPC165033
0.9271 High Similarity NPC273879
0.9271 High Similarity NPC476361
0.9263 High Similarity NPC312553
0.9263 High Similarity NPC288694
0.9263 High Similarity NPC159036
0.9247 High Similarity NPC76486
0.9175 High Similarity NPC194842
0.9175 High Similarity NPC160816
0.9175 High Similarity NPC208477
0.9175 High Similarity NPC152584
0.9175 High Similarity NPC473199
0.9175 High Similarity NPC127801
0.9175 High Similarity NPC208594
0.9175 High Similarity NPC269627
0.9175 High Similarity NPC472899
0.9175 High Similarity NPC472900
0.9175 High Similarity NPC472898
0.9175 High Similarity NPC69737
0.9167 High Similarity NPC473198
0.9167 High Similarity NPC16573
0.9121 High Similarity NPC48463
0.9101 High Similarity NPC140446
0.9101 High Similarity NPC43912
0.9082 High Similarity NPC63368
0.9082 High Similarity NPC14946
0.9082 High Similarity NPC181467
0.9082 High Similarity NPC208650
0.9082 High Similarity NPC231340
0.9072 High Similarity NPC470885
0.9072 High Similarity NPC187400
0.9072 High Similarity NPC221562
0.9053 High Similarity NPC91497
0.899 High Similarity NPC159005
0.899 High Similarity NPC220427
0.899 High Similarity NPC38217
0.899 High Similarity NPC475634
0.899 High Similarity NPC472988
0.899 High Similarity NPC180183
0.899 High Similarity NPC6931
0.899 High Similarity NPC246124
0.898 High Similarity NPC165405
0.8947 High Similarity NPC157739
0.8901 High Similarity NPC82955
0.8901 High Similarity NPC131466
0.89 High Similarity NPC43976
0.89 High Similarity NPC8431
0.89 High Similarity NPC474573
0.89 High Similarity NPC125361
0.89 High Similarity NPC296761
0.89 High Similarity NPC472901
0.89 High Similarity NPC51925
0.89 High Similarity NPC154085
0.8889 High Similarity NPC234160
0.8889 High Similarity NPC190395
0.8889 High Similarity NPC473469
0.8878 High Similarity NPC75608
0.8878 High Similarity NPC312774
0.8878 High Similarity NPC475365
0.8876 High Similarity NPC290612
0.8854 High Similarity NPC282669
0.8854 High Similarity NPC317019
0.8854 High Similarity NPC471247
0.8842 High Similarity NPC243728
0.8842 High Similarity NPC471770
0.8842 High Similarity NPC473890
0.8842 High Similarity NPC473555
0.8842 High Similarity NPC278939
0.8804 High Similarity NPC279329
0.88 High Similarity NPC88744
0.88 High Similarity NPC7213
0.88 High Similarity NPC472896
0.88 High Similarity NPC472897
0.8791 High Similarity NPC281004
0.8788 High Similarity NPC26798
0.8788 High Similarity NPC309448
0.8788 High Similarity NPC242748
0.875 High Similarity NPC216260
0.875 High Similarity NPC5358
0.875 High Similarity NPC158088
0.8725 High Similarity NPC65167
0.8725 High Similarity NPC272242
0.8725 High Similarity NPC274833
0.8725 High Similarity NPC472987
0.8725 High Similarity NPC473021
0.8713 High Similarity NPC302057
0.8713 High Similarity NPC91583
0.8713 High Similarity NPC240125
0.8713 High Similarity NPC473844
0.8713 High Similarity NPC51947
0.871 High Similarity NPC36372
0.871 High Similarity NPC229801
0.871 High Similarity NPC307167
0.871 High Similarity NPC293609
0.871 High Similarity NPC210759
0.87 High Similarity NPC226642
0.87 High Similarity NPC33053
0.87 High Similarity NPC54619
0.8696 High Similarity NPC473472
0.8696 High Similarity NPC102725
0.8687 High Similarity NPC93352
0.8673 High Similarity NPC272015
0.8673 High Similarity NPC94919
0.8641 High Similarity NPC207845
0.8641 High Similarity NPC472719
0.8627 High Similarity NPC170974
0.8627 High Similarity NPC191439
0.8627 High Similarity NPC103627
0.8627 High Similarity NPC472717
0.8617 High Similarity NPC167644
0.8617 High Similarity NPC311246
0.8617 High Similarity NPC277774
0.8614 High Similarity NPC49032
0.8614 High Similarity NPC476513
0.8614 High Similarity NPC235824
0.8614 High Similarity NPC125324
0.8614 High Similarity NPC51172
0.8602 High Similarity NPC223143
0.8602 High Similarity NPC473542
0.8602 High Similarity NPC65550
0.86 High Similarity NPC473923
0.86 High Similarity NPC474569
0.86 High Similarity NPC473476
0.8571 High Similarity NPC117714
0.8571 High Similarity NPC263756
0.8571 High Similarity NPC470434
0.8571 High Similarity NPC470168
0.8571 High Similarity NPC267510
0.8558 High Similarity NPC476693
0.8558 High Similarity NPC102619
0.8557 High Similarity NPC476895
0.8544 High Similarity NPC1876
0.8544 High Similarity NPC240734
0.8544 High Similarity NPC275668
0.8544 High Similarity NPC197231
0.8544 High Similarity NPC11035
0.8544 High Similarity NPC204392
0.8544 High Similarity NPC91838
0.8544 High Similarity NPC114188
0.8544 High Similarity NPC472715
0.8542 High Similarity NPC90583
0.8542 High Similarity NPC207617
0.8529 High Similarity NPC14630
0.8529 High Similarity NPC473318
0.8529 High Similarity NPC476835
0.8529 High Similarity NPC473328
0.8529 High Similarity NPC157530
0.8529 High Similarity NPC250089
0.8529 High Similarity NPC28844
0.8529 High Similarity NPC151134
0.8526 High Similarity NPC477927
0.8526 High Similarity NPC252253
0.8526 High Similarity NPC45959
0.8526 High Similarity NPC305160
0.8526 High Similarity NPC305418
0.8526 High Similarity NPC113500
0.8526 High Similarity NPC72817
0.8526 High Similarity NPC151214
0.8526 High Similarity NPC3538
0.8526 High Similarity NPC477224
0.8526 High Similarity NPC309866
0.8526 High Similarity NPC175
0.8526 High Similarity NPC473503
0.8526 High Similarity NPC191915
0.8515 High Similarity NPC470170
0.8515 High Similarity NPC470169
0.8511 High Similarity NPC473637
0.8511 High Similarity NPC476668
0.8511 High Similarity NPC473830
0.8511 High Similarity NPC204881

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC472989 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
0.8229 Intermediate Similarity NPD8171 Discontinued
0.8208 Intermediate Similarity NPD8133 Approved
0.8091 Intermediate Similarity NPD8377 Approved
0.8091 Intermediate Similarity NPD8294 Approved
0.8073 Intermediate Similarity NPD7328 Approved
0.8073 Intermediate Similarity NPD7327 Approved
0.8018 Intermediate Similarity NPD8296 Approved
0.8018 Intermediate Similarity NPD8033 Approved
0.8018 Intermediate Similarity NPD8335 Approved
0.8018 Intermediate Similarity NPD8378 Approved
0.8018 Intermediate Similarity NPD8380 Approved
0.8018 Intermediate Similarity NPD8379 Approved
0.8 Intermediate Similarity NPD7516 Approved
0.7642 Intermediate Similarity NPD6412 Phase 2
0.7586 Intermediate Similarity NPD7507 Approved
0.7544 Intermediate Similarity NPD7503 Approved
0.7527 Intermediate Similarity NPD6928 Phase 2
0.7527 Intermediate Similarity NPD7525 Registered
0.75 Intermediate Similarity NPD8132 Clinical (unspecified phase)
0.7453 Intermediate Similarity NPD8170 Clinical (unspecified phase)
0.7395 Intermediate Similarity NPD7319 Approved
0.7228 Intermediate Similarity NPD8034 Phase 2
0.7228 Intermediate Similarity NPD8035 Phase 2
0.7193 Intermediate Similarity NPD8295 Clinical (unspecified phase)
0.7191 Intermediate Similarity NPD4267 Clinical (unspecified phase)
0.7167 Intermediate Similarity NPD7736 Approved
0.7119 Intermediate Similarity NPD8328 Phase 3
0.7091 Intermediate Similarity NPD6686 Approved
0.7034 Intermediate Similarity NPD6370 Approved
0.7 Intermediate Similarity NPD7524 Approved
0.697 Remote Similarity NPD7520 Clinical (unspecified phase)
0.6942 Remote Similarity NPD8293 Discontinued
0.6882 Remote Similarity NPD1811 Approved
0.6882 Remote Similarity NPD1810 Approved
0.6875 Remote Similarity NPD7645 Phase 2
0.6869 Remote Similarity NPD7338 Clinical (unspecified phase)
0.6864 Remote Similarity NPD6059 Approved
0.6864 Remote Similarity NPD6054 Approved
0.6822 Remote Similarity NPD7638 Approved
0.68 Remote Similarity NPD8449 Approved
0.6768 Remote Similarity NPD6695 Phase 3
0.6759 Remote Similarity NPD7640 Approved
0.6759 Remote Similarity NPD7639 Approved
0.6746 Remote Similarity NPD8450 Suspended
0.6698 Remote Similarity NPD7991 Discontinued
0.6696 Remote Similarity NPD8297 Approved
0.6696 Remote Similarity NPD6882 Approved
0.6667 Remote Similarity NPD7750 Discontinued
0.6667 Remote Similarity NPD6016 Approved
0.6667 Remote Similarity NPD6015 Approved
0.6639 Remote Similarity NPD7492 Approved
0.6632 Remote Similarity NPD7339 Approved
0.6632 Remote Similarity NPD6942 Approved
0.6612 Remote Similarity NPD5988 Approved
0.661 Remote Similarity NPD6009 Approved
0.6585 Remote Similarity NPD6616 Approved
0.6583 Remote Similarity NPD6319 Approved
0.6562 Remote Similarity NPD6933 Approved
0.6559 Remote Similarity NPD2686 Approved
0.6559 Remote Similarity NPD2687 Approved
0.6559 Remote Similarity NPD2254 Approved
0.6557 Remote Similarity NPD6067 Discontinued
0.6532 Remote Similarity NPD7078 Approved
0.6525 Remote Similarity NPD6940 Discontinued
0.6496 Remote Similarity NPD4632 Approved
0.6491 Remote Similarity NPD8174 Phase 2
0.6491 Remote Similarity NPD5345 Clinical (unspecified phase)
0.6465 Remote Similarity NPD6931 Approved
0.6465 Remote Similarity NPD6930 Phase 2
0.646 Remote Similarity NPD7128 Approved
0.646 Remote Similarity NPD6675 Approved
0.646 Remote Similarity NPD5739 Approved
0.646 Remote Similarity NPD6402 Approved
0.6436 Remote Similarity NPD3669 Approved
0.6436 Remote Similarity NPD3670 Clinical (unspecified phase)
0.6435 Remote Similarity NPD6373 Approved
0.6435 Remote Similarity NPD6372 Approved
0.6429 Remote Similarity NPD6115 Approved
0.6429 Remote Similarity NPD6697 Approved
0.6429 Remote Similarity NPD6114 Approved
0.6429 Remote Similarity NPD6118 Approved
0.6397 Remote Similarity NPD7625 Phase 1
0.6393 Remote Similarity NPD8517 Approved
0.6393 Remote Similarity NPD8513 Phase 3
0.6393 Remote Similarity NPD8515 Approved
0.6393 Remote Similarity NPD8516 Approved
0.6392 Remote Similarity NPD3701 Clinical (unspecified phase)
0.6383 Remote Similarity NPD7532 Clinical (unspecified phase)
0.6364 Remote Similarity NPD6929 Approved
0.6355 Remote Similarity NPD6399 Phase 3
0.6354 Remote Similarity NPD6926 Approved
0.6354 Remote Similarity NPD6924 Approved
0.6349 Remote Similarity NPD6033 Approved
0.6348 Remote Similarity NPD6881 Approved
0.6348 Remote Similarity NPD6899 Approved
0.6348 Remote Similarity NPD7320 Approved
0.6346 Remote Similarity NPD4751 Clinical (unspecified phase)
0.6339 Remote Similarity NPD7632 Discontinued
0.6333 Remote Similarity NPD7115 Discovery
0.6327 Remote Similarity NPD6116 Phase 1
0.6327 Remote Similarity NPD6932 Approved
0.6325 Remote Similarity NPD6649 Approved
0.6325 Remote Similarity NPD8130 Phase 1
0.6325 Remote Similarity NPD6650 Approved
0.6296 Remote Similarity NPD7748 Approved
0.6293 Remote Similarity NPD4061 Clinical (unspecified phase)
0.6275 Remote Similarity NPD4788 Approved
0.6273 Remote Similarity NPD7902 Approved
0.6273 Remote Similarity NPD4755 Approved
0.6264 Remote Similarity NPD371 Approved
0.6262 Remote Similarity NPD7087 Discontinued
0.6261 Remote Similarity NPD5697 Approved
0.6261 Remote Similarity NPD5701 Approved
0.6239 Remote Similarity NPD6883 Approved
0.6239 Remote Similarity NPD4634 Approved
0.6239 Remote Similarity NPD7102 Approved
0.6239 Remote Similarity NPD7290 Approved
0.6226 Remote Similarity NPD5328 Approved
0.6224 Remote Similarity NPD6117 Approved
0.6214 Remote Similarity NPD4786 Approved
0.6211 Remote Similarity NPD4787 Phase 1
0.6204 Remote Similarity NPD4202 Approved
0.62 Remote Similarity NPD6683 Phase 2
0.6186 Remote Similarity NPD6847 Approved
0.6186 Remote Similarity NPD6617 Approved
0.6186 Remote Similarity NPD6869 Approved
0.6168 Remote Similarity NPD3168 Discontinued
0.6162 Remote Similarity NPD5776 Phase 2
0.6162 Remote Similarity NPD6925 Approved
0.6161 Remote Similarity NPD5286 Approved
0.6161 Remote Similarity NPD4700 Approved
0.6161 Remote Similarity NPD4696 Approved
0.6161 Remote Similarity NPD5285 Approved
0.616 Remote Similarity NPD7604 Phase 2
0.6154 Remote Similarity NPD6012 Approved
0.6154 Remote Similarity NPD6013 Approved
0.6154 Remote Similarity NPD6014 Approved
0.6154 Remote Similarity NPD6893 Approved
0.6146 Remote Similarity NPD4243 Approved
0.6139 Remote Similarity NPD7509 Discontinued
0.6139 Remote Similarity NPD7514 Phase 3
0.6139 Remote Similarity NPD4748 Discontinued
0.6129 Remote Similarity NPD5983 Phase 2
0.6126 Remote Similarity NPD6083 Phase 2
0.6126 Remote Similarity NPD6084 Phase 2
0.6111 Remote Similarity NPD6079 Approved
0.6111 Remote Similarity NPD7515 Phase 2
0.6111 Remote Similarity NPD1145 Discontinued
0.6106 Remote Similarity NPD4159 Approved
0.6102 Remote Similarity NPD5955 Clinical (unspecified phase)
0.61 Remote Similarity NPD7145 Approved
0.6095 Remote Similarity NPD3618 Phase 1
0.6071 Remote Similarity NPD4225 Approved
0.6068 Remote Similarity NPD6011 Approved
0.6063 Remote Similarity NPD6336 Discontinued
0.6053 Remote Similarity NPD5211 Phase 2
0.6053 Remote Similarity NPD5226 Approved
0.6053 Remote Similarity NPD4633 Approved
0.6053 Remote Similarity NPD5224 Approved
0.6053 Remote Similarity NPD5225 Approved
0.605 Remote Similarity NPD6401 Clinical (unspecified phase)
0.605 Remote Similarity NPD8413 Clinical (unspecified phase)
0.6034 Remote Similarity NPD4768 Approved
0.6034 Remote Similarity NPD4767 Approved
0.6034 Remote Similarity NPD6008 Approved
0.602 Remote Similarity NPD4784 Approved
0.602 Remote Similarity NPD4785 Approved
0.602 Remote Similarity NPD6113 Clinical (unspecified phase)
0.6019 Remote Similarity NPD3667 Approved
0.6 Remote Similarity NPD6921 Approved
0.6 Remote Similarity NPD7900 Approved
0.6 Remote Similarity NPD7901 Clinical (unspecified phase)
0.6 Remote Similarity NPD5175 Approved
0.6 Remote Similarity NPD5174 Approved
0.598 Remote Similarity NPD7332 Phase 2
0.5979 Remote Similarity NPD4809 Clinical (unspecified phase)
0.5979 Remote Similarity NPD7150 Approved
0.5979 Remote Similarity NPD7151 Approved
0.5979 Remote Similarity NPD7152 Approved
0.5979 Remote Similarity NPD4808 Clinical (unspecified phase)
0.5965 Remote Similarity NPD5344 Discontinued
0.5965 Remote Similarity NPD5223 Approved
0.5963 Remote Similarity NPD7637 Suspended
0.596 Remote Similarity NPD3703 Phase 2
0.5948 Remote Similarity NPD5141 Approved
0.5938 Remote Similarity NPD6922 Approved
0.5938 Remote Similarity NPD6923 Approved
0.5932 Remote Similarity NPD4729 Approved
0.5932 Remote Similarity NPD4730 Approved
0.5926 Remote Similarity NPD4753 Phase 2
0.5926 Remote Similarity NPD6051 Approved
0.5922 Remote Similarity NPD6902 Approved
0.5922 Remote Similarity NPD6898 Phase 1
0.5893 Remote Similarity NPD4697 Phase 3
0.5893 Remote Similarity NPD5222 Approved
0.5893 Remote Similarity NPD5221 Approved
0.5893 Remote Similarity NPD5220 Clinical (unspecified phase)
0.5878 Remote Similarity NPD5956 Approved
0.5876 Remote Similarity NPD7143 Approved
0.5876 Remote Similarity NPD7144 Approved

Structure

External Identifiers

PubChem CID  
ChEMBL   CHEMBL3594358
ZINC  

Physicochemical Properties

Molecular Weight:  638.44
ALogP:  -0.7925
MLogP:  4.43
XLogP:  4.917
# Rotatable Bonds:  22
Polar Surface Area:  160.07
# H-Bond Aceptor:  9
# H-Bond Donor:  7
# Rings:  5
# Heavy Atoms:  45

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
Source Organisms  
Biological Activities  
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