Natural Product: NPC303069

Natural Product ID:  NPC303069
Common Name:   Parvispinoside A
IUPAC Name:  
Synonyms:  
Molecular Formula:   C56H94O29
Standard InCHIKey:  PYVSHVUPVKOSBE-IYPSILRGSA-N
Standard InCHI:  InChI=1S/C56H94O29/c1-20(18-75-49-43(71)39(67)36(64)30(14-57)78-49)7-10-56(74)21(2)34-29(85-56)12-25-23-6-5-22-11-28(26(61)13-55(22,4)24(23)8-9-54(25,34)3)77-51-45(73)41(69)46(33(17-60)81-51)82-53-48(84-52-44(72)40(68)37(65)31(15-58)79-52)47(38(66)32(16-59)80-53)83-50-42(70)35(63)27(62)19-76-50/h20-53,57-74H,5-19H2,1-4H3/t20-,21+,22+,23-,24+,25+,26-,27-,28-,29+,30-,31-,32-,33-,34+,35+,36-,37+,38-,39+,40+,41-,42-,43-,44-,45-,46+,47+,48-,49-,50+,51-,52+,53+,54+,55+,56-/m1/s1
Canonical SMILES:  OC[C@H]1O[C@@H](O[C@@H]2C[C@@H]3CC[C@@H]4[C@@H]([C@]3(C[C@H]2O)C)CC[C@]2([C@H]4C[C@H]3[C@@H]2[C@@H]([C@@](O3)(O)CC[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)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
NPO33193 tribulus parvispinus Species NA Eukaryota PMID[16252924]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT466 Cell Line U-937 Homo sapiens IC50 = 30000 nM 17253840
NPT83 Cell Line MCF7 Homo sapiens IC50 > 100000 nM 20634081
NPT466 Cell Line U-937 Homo sapiens Activity = 32 % 19349512
NPT466 Cell Line U-937 Homo sapiens Activity = 28 % 15497933
NPT65 Cell Line HepG2 Homo sapiens IC50 > 100000 nM 18494522

  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 NPC303069 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 NPC470861
1.0 High Similarity NPC232611
1.0 High Similarity NPC470862
1.0 High Similarity NPC115165
1.0 High Similarity NPC83137
1.0 High Similarity NPC51520
0.989 High Similarity NPC473518
0.989 High Similarity NPC291548
0.9889 High Similarity NPC475643
0.9889 High Similarity NPC132080
0.9889 High Similarity NPC128572
0.9889 High Similarity NPC184617
0.9889 High Similarity NPC84111
0.9889 High Similarity NPC30856
0.9889 High Similarity NPC287483
0.9889 High Similarity NPC284104
0.9889 High Similarity NPC470866
0.9889 High Similarity NPC475625
0.9889 High Similarity NPC470863
0.9889 High Similarity NPC116756
0.9889 High Similarity NPC470864
0.9889 High Similarity NPC232037
0.9889 High Similarity NPC97700
0.9889 High Similarity NPC160426
0.9889 High Similarity NPC98018
0.9889 High Similarity NPC470865
0.9889 High Similarity NPC103616
0.9889 High Similarity NPC195297
0.9889 High Similarity NPC473601
0.978 High Similarity NPC476112
0.978 High Similarity NPC307534
0.9778 High Similarity NPC211354
0.9778 High Similarity NPC6295
0.9778 High Similarity NPC473727
0.9778 High Similarity NPC107962
0.9778 High Similarity NPC107188
0.9778 High Similarity NPC473610
0.9778 High Similarity NPC475351
0.9778 High Similarity NPC19400
0.9778 High Similarity NPC206003
0.967 High Similarity NPC121453
0.9667 High Similarity NPC294686
0.9667 High Similarity NPC222731
0.9667 High Similarity NPC264101
0.9667 High Similarity NPC471464
0.9667 High Similarity NPC217205
0.9667 High Similarity NPC291203
0.9565 High Similarity NPC274200
0.9556 High Similarity NPC177834
0.9556 High Similarity NPC141769
0.9556 High Similarity NPC249204
0.9556 High Similarity NPC234352
0.9556 High Similarity NPC48339
0.9556 High Similarity NPC325828
0.9556 High Similarity NPC250393
0.9556 High Similarity NPC297348
0.9556 High Similarity NPC477451
0.9556 High Similarity NPC477547
0.9457 High Similarity NPC304011
0.9457 High Similarity NPC139271
0.9451 High Similarity NPC312678
0.9451 High Similarity NPC174024
0.9451 High Similarity NPC291547
0.9451 High Similarity NPC475436
0.9451 High Similarity NPC473851
0.9451 High Similarity NPC131693
0.9451 High Similarity NPC253268
0.9451 High Similarity NPC179859
0.9355 High Similarity NPC477222
0.9355 High Similarity NPC477223
0.9348 High Similarity NPC474399
0.9341 High Similarity NPC149400
0.9341 High Similarity NPC137004
0.9341 High Similarity NPC144790
0.9341 High Similarity NPC172838
0.9341 High Similarity NPC88962
0.9239 High Similarity NPC45959
0.9239 High Similarity NPC24960
0.9239 High Similarity NPC252253
0.9239 High Similarity NPC305418
0.9239 High Similarity NPC473774
0.9231 High Similarity NPC5632
0.9231 High Similarity NPC149966
0.9121 High Similarity NPC65550
0.9121 High Similarity NPC473542
0.9043 High Similarity NPC142264
0.9043 High Similarity NPC476510
0.9032 High Similarity NPC3538
0.9032 High Similarity NPC477224
0.9032 High Similarity NPC113500
0.9022 High Similarity NPC473830
0.9022 High Similarity NPC307167
0.9022 High Similarity NPC229801
0.9022 High Similarity NPC204881
0.9022 High Similarity NPC210759
0.9011 High Similarity NPC473472
0.9011 High Similarity NPC20822
0.8947 High Similarity NPC210157
0.8947 High Similarity NPC233649
0.8947 High Similarity NPC475207
0.8947 High Similarity NPC470028
0.8947 High Similarity NPC470591
0.8936 High Similarity NPC92196
0.8936 High Similarity NPC477494
0.8925 High Similarity NPC311246
0.8925 High Similarity NPC473726
0.8925 High Similarity NPC167644
0.8913 High Similarity NPC223143
0.8911 High Similarity NPC470867
0.8901 High Similarity NPC281004
0.8866 High Similarity NPC475574
0.8854 High Similarity NPC473616
0.8854 High Similarity NPC473638
0.883 High Similarity NPC175
0.883 High Similarity NPC309866
0.8817 High Similarity NPC293609
0.8812 High Similarity NPC473817
0.8812 High Similarity NPC220836
0.8812 High Similarity NPC94086
0.8812 High Similarity NPC92297
0.8812 High Similarity NPC233433
0.8812 High Similarity NPC151134
0.8812 High Similarity NPC273002
0.8804 High Similarity NPC82955
0.8804 High Similarity NPC102725
0.8804 High Similarity NPC131466
0.8737 High Similarity NPC473064
0.8737 High Similarity NPC189575
0.8737 High Similarity NPC473065
0.8737 High Similarity NPC471429
0.8737 High Similarity NPC473067
0.8737 High Similarity NPC205129
0.8737 High Similarity NPC106701
0.8737 High Similarity NPC471424
0.8737 High Similarity NPC471425
0.8723 High Similarity NPC277774
0.8723 High Similarity NPC476669
0.8713 High Similarity NPC92890
0.8713 High Similarity NPC475319
0.8713 High Similarity NPC51172
0.8713 High Similarity NPC49032
0.8713 High Similarity NPC125324
0.8713 High Similarity NPC202898
0.871 High Similarity NPC279329
0.8673 High Similarity NPC477225
0.8673 High Similarity NPC108227
0.8673 High Similarity NPC476512
0.8673 High Similarity NPC472081
0.8667 High Similarity NPC227260
0.8646 High Similarity NPC237071
0.8646 High Similarity NPC296936
0.8646 High Similarity NPC238796
0.8646 High Similarity NPC203434
0.8641 High Similarity NPC92710
0.8632 High Similarity NPC471373
0.8632 High Similarity NPC253611
0.8632 High Similarity NPC267238
0.8632 High Similarity NPC148593
0.8632 High Similarity NPC475325
0.8632 High Similarity NPC77717
0.8617 High Similarity NPC473637
0.8617 High Similarity NPC476668
0.8617 High Similarity NPC36372
0.8614 High Similarity NPC54619
0.8587 High Similarity NPC43912
0.8587 High Similarity NPC140446
0.8586 High Similarity NPC310031
0.8586 High Similarity NPC114700
0.8586 High Similarity NPC134967
0.8586 High Similarity NPC80191
0.8586 High Similarity NPC470029
0.8586 High Similarity NPC310138
0.8571 High Similarity NPC273290
0.8571 High Similarity NPC232044
0.8558 High Similarity NPC32361
0.8558 High Similarity NPC210569
0.8558 High Similarity NPC244431
0.8558 High Similarity NPC31896
0.8558 High Similarity NPC263359
0.8542 High Similarity NPC57964
0.8542 High Similarity NPC94582
0.8526 High Similarity NPC323231
0.8526 High Similarity NPC224003
0.8526 High Similarity NPC171741
0.8526 High Similarity NPC470623
0.8526 High Similarity NPC18724
0.8515 High Similarity NPC215408
0.85 High Similarity NPC139181
0.85 High Similarity NPC97260
0.85 High Similarity NPC476837
0.8485 Intermediate Similarity NPC476838
0.8485 Intermediate Similarity NPC476839
0.8476 Intermediate Similarity NPC79900
0.8462 Intermediate Similarity NPC476547
0.8454 Intermediate Similarity NPC473287
0.8438 Intermediate Similarity NPC473503
0.8438 Intermediate Similarity NPC30687
0.8421 Intermediate Similarity NPC59006
0.8396 Intermediate Similarity NPC32707
0.8396 Intermediate Similarity NPC167183

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC303069 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
0.9556 High Similarity NPD8171 Discontinued
0.86 High Similarity NPD8170 Clinical (unspecified phase)
0.8222 Intermediate Similarity NPD6928 Phase 2
0.7477 Intermediate Similarity NPD8133 Approved
0.7391 Intermediate Similarity NPD8294 Approved
0.7391 Intermediate Similarity NPD8377 Approved
0.7328 Intermediate Similarity NPD8335 Approved
0.7328 Intermediate Similarity NPD8296 Approved
0.7328 Intermediate Similarity NPD8379 Approved
0.7328 Intermediate Similarity NPD8378 Approved
0.7328 Intermediate Similarity NPD8380 Approved
0.7282 Intermediate Similarity NPD7991 Discontinued
0.7179 Intermediate Similarity NPD8033 Approved
0.7009 Intermediate Similarity NPD7516 Approved
0.6923 Remote Similarity NPD7328 Approved
0.6923 Remote Similarity NPD7327 Approved
0.6825 Remote Similarity NPD8450 Suspended
0.6746 Remote Similarity NPD8449 Approved
0.6739 Remote Similarity NPD4267 Clinical (unspecified phase)
0.6667 Remote Similarity NPD8132 Clinical (unspecified phase)
0.6637 Remote Similarity NPD6412 Phase 2
0.6632 Remote Similarity NPD1810 Approved
0.6632 Remote Similarity NPD1811 Approved
0.6532 Remote Similarity NPD7507 Approved
0.6475 Remote Similarity NPD7503 Approved
0.6471 Remote Similarity NPD6940 Discontinued
0.6435 Remote Similarity NPD8174 Phase 2
0.6417 Remote Similarity NPD8295 Clinical (unspecified phase)
0.6378 Remote Similarity NPD7319 Approved
0.6316 Remote Similarity NPD2686 Approved
0.6316 Remote Similarity NPD2254 Approved
0.6316 Remote Similarity NPD2687 Approved
0.6316 Remote Similarity NPD7532 Clinical (unspecified phase)
0.6316 Remote Similarity NPD4787 Phase 1
0.6299 Remote Similarity NPD7736 Approved
0.624 Remote Similarity NPD8328 Phase 3
0.6222 Remote Similarity NPD6123 Approved
0.6214 Remote Similarity NPD3669 Approved
0.6214 Remote Similarity NPD3670 Clinical (unspecified phase)
0.62 Remote Similarity NPD6114 Approved
0.62 Remote Similarity NPD6697 Approved
0.62 Remote Similarity NPD6115 Approved
0.62 Remote Similarity NPD6118 Approved
0.616 Remote Similarity NPD6370 Approved
0.61 Remote Similarity NPD6116 Phase 1
0.6094 Remote Similarity NPD8293 Discontinued
0.6022 Remote Similarity NPD371 Approved
0.6 Remote Similarity NPD6059 Approved
0.6 Remote Similarity NPD6054 Approved
0.6 Remote Similarity NPD6117 Approved
0.596 Remote Similarity NPD6113 Clinical (unspecified phase)
0.5918 Remote Similarity NPD4809 Clinical (unspecified phase)
0.5918 Remote Similarity NPD4808 Clinical (unspecified phase)
0.5887 Remote Similarity NPD7625 Phase 1
0.5882 Remote Similarity NPD6686 Approved
0.5859 Remote Similarity NPD6067 Discontinued
0.5827 Remote Similarity NPD6015 Approved
0.5827 Remote Similarity NPD6016 Approved
0.5816 Remote Similarity NPD4245 Approved
0.5816 Remote Similarity NPD4244 Approved
0.5814 Remote Similarity NPD7492 Approved
0.5781 Remote Similarity NPD5988 Approved
0.5776 Remote Similarity NPD1700 Approved
0.5769 Remote Similarity NPD7525 Registered
0.5769 Remote Similarity NPD6616 Approved
0.5766 Remote Similarity NPD8034 Phase 2
0.5766 Remote Similarity NPD8035 Phase 2
0.5763 Remote Similarity NPD4057 Clinical (unspecified phase)
0.5763 Remote Similarity NPD4056 Clinical (unspecified phase)
0.5743 Remote Similarity NPD3703 Phase 2
0.5743 Remote Similarity NPD3702 Approved
0.5725 Remote Similarity NPD7078 Approved
0.5714 Remote Similarity NPD3699 Clinical (unspecified phase)
0.5714 Remote Similarity NPD3698 Phase 2
0.5714 Remote Similarity NPD3700 Clinical (unspecified phase)
0.5703 Remote Similarity NPD8517 Approved
0.5703 Remote Similarity NPD8515 Approved
0.5703 Remote Similarity NPD8516 Approved
0.5688 Remote Similarity NPD7524 Approved
0.561 Remote Similarity NPD8413 Clinical (unspecified phase)
0.5604 Remote Similarity NPD2267 Suspended
0.5603 Remote Similarity NPD7638 Approved
0.56 Remote Similarity NPD5777 Approved

Structure

External Identifiers

PubChem CID   11693833
ChEMBL   CHEMBL525242
ZINC  

Physicochemical Properties

Molecular Weight:  1230.59
ALogP:  -8.8722
MLogP:  4.43
XLogP:  -1.966
# Rotatable Bonds:  40
Polar Surface Area:  465.67
# H-Bond Aceptor:  29
# H-Bond Donor:  18
# Rings:  10
# Heavy Atoms:  85

Download Data

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