Natural Product: NPC30856

Natural Product ID:  NPC30856
Common Name:   Degalactotigonin
IUPAC Name:  
Synonyms:   degalactotigonin
Molecular Formula:   C50H82O22
Standard InCHIKey:  BJNQXJIQCPPOHN-NUKVSUKUSA-N
Standard InCHI:  InChI=1S/C50H82O22/c1-20-7-12-50(64-18-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-45-40(62)37(59)41(31(17-53)68-45)69-47-43(71-46-39(61)36(58)34(56)29(15-51)66-46)42(35(57)30(16-52)67-47)70-44-38(60)33(55)27(54)19-63-44/h20-47,51-62H,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-/m1/s1
Canonical SMILES:  OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@]3(O2)CC[C@H](CO3)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
NPO2211 Solanum nigrum Species Solanaceae Eukaryota Whole plant steroidal saponins PMID[16933867]
NPO958 Tambja ceutae Species Polyceridae Eukaryota UNPD*
NPO16714 Campanula pendula Species Campanulaceae Eukaryota UNPD*
NPO6345 Podocarpus sellowii Species Podocarpaceae Eukaryota UNPD*
NPO7377 Hemiphragma heterophyllum Species Plantaginaceae Eukaryota UNPD*
NPO6107 Acacia lemmoni Species Fabaceae Eukaryota UNPD*
NPO4773 Pteromys volans Species Sciuridae Eukaryota UNPD*
NPO1244 Trimusculus conica Species Trimusculidae Eukaryota UNPD*
NPO14582 Spinacia oleracea Species Chenopodiaceae Eukaryota UNPD*
NPO4350 Chlorella pyrenoidosa Species Chlorellaceae Eukaryota UNPD*
NPO15462 Angelica sinensis Species Apiaceae Eukaryota UNPD*
NPO3023 Achillea pratensis Species Asteraceae Eukaryota UNPD*
NPO7093 Oncorhynchus keta Species Salmonidae Eukaryota UNPD*
NPO27244 Dysosma pleiantha Species Berberidaceae Eukaryota UNPD*
NPO5739 Rubus foliolosus Species Rosaceae Eukaryota UNPD*
NPO241 Teucrium cossonii Species Lamiaceae Eukaryota UNPD*
NPO7640 Klaseopsis chinensis Species Asteraceae Eukaryota UNPD*
NPO2339 Turnera ulmifolia Species Passifloraceae Eukaryota UNPD*
NPO1814 Euphorbia cattimandoo Species Euphorbiaceae Eukaryota UNPD*
NPO4847 Lasianthus wallichii Species Rubiaceae Eukaryota UNPD*
NPO6523 Streptococcus pneumoniae Species Streptococcaceae Bacteria UNPD*
NPO9099 Carissa spinarum Species Apocynaceae Eukaryota UNPD*
NPO5518 Thuja dolabrata Species Cupressaceae Eukaryota UNPD*
NPO5809 Xanthoparmelia tinctina Species Parmeliaceae Eukaryota UNPD*
NPO6951 Dictyota spinulosa Species Dictyotaceae Eukaryota UNPD*
NPO4050 Boronia lanceolata Species Rutaceae Eukaryota UNPD*
NPO586 Lomandra hastilis Species Asparagaceae Eukaryota UNPD*
NPO4204 Ochradenus baccatus Species Resedaceae Eukaryota UNPD*
NPO4411 Plantago ovata Species Plantaginaceae Eukaryota UNPD*
NPO6421 Neolitsea sericea Species Lauraceae Eukaryota UNPD*
NPO1977 Arum montanum Species Araceae Eukaryota UNPD*
NPO15684 Bipolaris maydis Species Pleosporaceae Eukaryota UNPD*
NPO4125 Corydalis crystallina Species Papaveraceae Eukaryota UNPD*
NPO7161 Capparis angulata Species Capparaceae Eukaryota UNPD*
NPO6722 Anaphalis margaritacea Species Asteraceae Eukaryota UNPD*
NPO27992 Solanum nigrum linn Species Solanaceae Eukaryota TCMSP*
NPO10450 Clerodendrum infortunatum Species Lamiaceae Eukaryota UNPD*
NPO26741 Anemarrhena asphodeloides Species Asparagaceae Eukaryota TM-MC*
NPO3456 Eucalyptus campanulata Species Myrtaceae Eukaryota UNPD*
NPO518 Mercurialis leiocarpa Species Euphorbiaceae Eukaryota UNPD*
NPO798 Chloranthus holostegius Species Chloranthaceae Eukaryota UNPD*
NPO2211 Solanum nigrum Species Solanaceae Eukaryota TCMID*
NPO3913 Alcea nudiflora Species Malvaceae Eukaryota UNPD*
NPO3528 Cinnamomum pedunculatum Species Lauraceae Eukaryota UNPD*
NPO1659 Primula denticulata Species Primulaceae Eukaryota UNPD*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified IC50 = 250 nM 16933867
NPT83 Cell Line MCF7 Homo sapiens IC50 = 1570 nM 16933867
NPT397 Cell Line NCI-H460 Homo sapiens IC50 = 4490 nM 16933867
NPT395 Cell Line SF-268 Homo sapiens IC50 = 3190 nM 16933867

  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 NPC30856 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 NPC470864
1.0 High Similarity NPC284104
1.0 High Similarity NPC116756
1.0 High Similarity NPC184617
1.0 High Similarity NPC103616
1.0 High Similarity NPC97700
1.0 High Similarity NPC84111
1.0 High Similarity NPC232037
1.0 High Similarity NPC470865
1.0 High Similarity NPC160426
1.0 High Similarity NPC98018
1.0 High Similarity NPC128572
1.0 High Similarity NPC132080
1.0 High Similarity NPC470863
1.0 High Similarity NPC470866
1.0 High Similarity NPC475625
1.0 High Similarity NPC287483
1.0 High Similarity NPC475643
0.9889 High Similarity NPC83137
0.9889 High Similarity NPC232611
0.9889 High Similarity NPC470861
0.9889 High Similarity NPC115165
0.9889 High Similarity NPC307534
0.9889 High Similarity NPC303069
0.9889 High Similarity NPC470862
0.9889 High Similarity NPC51520
0.9889 High Similarity NPC476112
0.9888 High Similarity NPC19400
0.9888 High Similarity NPC206003
0.9888 High Similarity NPC107188
0.9888 High Similarity NPC475351
0.9888 High Similarity NPC211354
0.9888 High Similarity NPC6295
0.9888 High Similarity NPC473610
0.9888 High Similarity NPC107962
0.9888 High Similarity NPC473727
0.978 High Similarity NPC473518
0.978 High Similarity NPC291548
0.9778 High Similarity NPC195297
0.9778 High Similarity NPC473601
0.9775 High Similarity NPC217205
0.9775 High Similarity NPC291203
0.9775 High Similarity NPC471464
0.9775 High Similarity NPC264101
0.967 High Similarity NPC274200
0.9663 High Similarity NPC297348
0.9663 High Similarity NPC249204
0.9663 High Similarity NPC325828
0.9663 High Similarity NPC477451
0.9663 High Similarity NPC234352
0.9663 High Similarity NPC177834
0.9663 High Similarity NPC477547
0.9663 High Similarity NPC141769
0.9663 High Similarity NPC250393
0.9663 High Similarity NPC48339
0.956 High Similarity NPC139271
0.956 High Similarity NPC304011
0.956 High Similarity NPC121453
0.9556 High Similarity NPC174024
0.9556 High Similarity NPC179859
0.9556 High Similarity NPC312678
0.9556 High Similarity NPC291547
0.9556 High Similarity NPC131693
0.9556 High Similarity NPC475436
0.9556 High Similarity NPC253268
0.9556 High Similarity NPC222731
0.9556 High Similarity NPC294686
0.9556 High Similarity NPC473851
0.9451 High Similarity NPC474399
0.9444 High Similarity NPC172838
0.9444 High Similarity NPC149400
0.9444 High Similarity NPC88962
0.9444 High Similarity NPC137004
0.9444 High Similarity NPC144790
0.9341 High Similarity NPC305418
0.9341 High Similarity NPC24960
0.9341 High Similarity NPC473774
0.9341 High Similarity NPC45959
0.9341 High Similarity NPC252253
0.9247 High Similarity NPC477223
0.9247 High Similarity NPC477222
0.9222 High Similarity NPC473542
0.9222 High Similarity NPC65550
0.914 High Similarity NPC476510
0.914 High Similarity NPC142264
0.9121 High Similarity NPC204881
0.9121 High Similarity NPC149966
0.9121 High Similarity NPC307167
0.9121 High Similarity NPC473830
0.9121 High Similarity NPC210759
0.9121 High Similarity NPC5632
0.9121 High Similarity NPC229801
0.9043 High Similarity NPC210157
0.9043 High Similarity NPC233649
0.9043 High Similarity NPC475207
0.9043 High Similarity NPC470591
0.9043 High Similarity NPC470028
0.9022 High Similarity NPC473726
0.9022 High Similarity NPC311246
0.9022 High Similarity NPC167644
0.9 High Similarity NPC281004
0.8958 High Similarity NPC475574
0.8947 High Similarity NPC473616
0.8925 High Similarity NPC175
0.8925 High Similarity NPC477224
0.8925 High Similarity NPC309866
0.8925 High Similarity NPC113500
0.8925 High Similarity NPC3538
0.8901 High Similarity NPC20822
0.8901 High Similarity NPC102725
0.8901 High Similarity NPC131466
0.8901 High Similarity NPC473472
0.8901 High Similarity NPC82955
0.89 High Similarity NPC220836
0.89 High Similarity NPC473817
0.89 High Similarity NPC94086
0.89 High Similarity NPC233433
0.89 High Similarity NPC92297
0.89 High Similarity NPC273002
0.883 High Similarity NPC473067
0.883 High Similarity NPC477494
0.883 High Similarity NPC473065
0.883 High Similarity NPC471429
0.883 High Similarity NPC471424
0.883 High Similarity NPC106701
0.883 High Similarity NPC205129
0.883 High Similarity NPC473064
0.883 High Similarity NPC189575
0.883 High Similarity NPC471425
0.883 High Similarity NPC92196
0.8812 High Similarity NPC470867
0.8804 High Similarity NPC279329
0.8804 High Similarity NPC223143
0.88 High Similarity NPC51172
0.88 High Similarity NPC475319
0.88 High Similarity NPC202898
0.88 High Similarity NPC125324
0.88 High Similarity NPC92890
0.88 High Similarity NPC49032
0.8763 High Similarity NPC476512
0.8763 High Similarity NPC472081
0.8763 High Similarity NPC108227
0.875 High Similarity NPC473638
0.8737 High Similarity NPC203434
0.8737 High Similarity NPC237071
0.8737 High Similarity NPC296936
0.8737 High Similarity NPC238796
0.8723 High Similarity NPC77717
0.8723 High Similarity NPC267238
0.8723 High Similarity NPC471373
0.8723 High Similarity NPC253611
0.8723 High Similarity NPC148593
0.8713 High Similarity NPC151134
0.871 High Similarity NPC36372
0.871 High Similarity NPC473637
0.871 High Similarity NPC476668
0.871 High Similarity NPC293609
0.8681 High Similarity NPC140446
0.8681 High Similarity NPC43912
0.8673 High Similarity NPC310031
0.8673 High Similarity NPC134967
0.8673 High Similarity NPC470029
0.8673 High Similarity NPC310138
0.8673 High Similarity NPC80191
0.8673 High Similarity NPC114700
0.8617 High Similarity NPC171741
0.8617 High Similarity NPC277774
0.8617 High Similarity NPC224003
0.8617 High Similarity NPC323231
0.8617 High Similarity NPC470623
0.8617 High Similarity NPC18724
0.8617 High Similarity NPC476669
0.86 High Similarity NPC215408
0.8586 High Similarity NPC139181
0.8586 High Similarity NPC476837
0.8586 High Similarity NPC97260
0.8571 High Similarity NPC476839
0.8571 High Similarity NPC477225
0.8571 High Similarity NPC476838
0.8556 High Similarity NPC227260
0.8544 High Similarity NPC92710
0.8526 High Similarity NPC475325
0.8526 High Similarity NPC473503
0.8526 High Similarity NPC30687
0.8515 High Similarity NPC54619
0.8511 High Similarity NPC59006
0.8469 Intermediate Similarity NPC20028
0.8469 Intermediate Similarity NPC471426
0.8469 Intermediate Similarity NPC471427
0.8469 Intermediate Similarity NPC471428
0.8462 Intermediate Similarity NPC31896
0.8462 Intermediate Similarity NPC273290
0.8462 Intermediate Similarity NPC232044
0.8462 Intermediate Similarity NPC210569
0.8462 Intermediate Similarity NPC32361
0.8462 Intermediate Similarity NPC244431
0.8462 Intermediate Similarity NPC263359
0.8462 Intermediate Similarity NPC290612
0.8447 Intermediate Similarity NPC23808
0.8447 Intermediate Similarity NPC224314

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC30856 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
0.9663 High Similarity NPD8171 Discontinued
0.8687 High Similarity NPD8170 Clinical (unspecified phase)
0.8315 Intermediate Similarity NPD6928 Phase 2
0.7545 Intermediate Similarity NPD8133 Approved
0.7456 Intermediate Similarity NPD8377 Approved
0.7456 Intermediate Similarity NPD8294 Approved
0.7391 Intermediate Similarity NPD8296 Approved
0.7391 Intermediate Similarity NPD8335 Approved
0.7391 Intermediate Similarity NPD8380 Approved
0.7391 Intermediate Similarity NPD8379 Approved
0.7391 Intermediate Similarity NPD8378 Approved
0.7353 Intermediate Similarity NPD7991 Discontinued
0.7241 Intermediate Similarity NPD8033 Approved
0.6983 Remote Similarity NPD7327 Approved
0.6983 Remote Similarity NPD7328 Approved
0.6923 Remote Similarity NPD7516 Approved
0.688 Remote Similarity NPD8450 Suspended
0.6813 Remote Similarity NPD4267 Clinical (unspecified phase)
0.68 Remote Similarity NPD8449 Approved
0.6702 Remote Similarity NPD1810 Approved
0.6702 Remote Similarity NPD1811 Approved
0.6696 Remote Similarity NPD6412 Phase 2
0.6585 Remote Similarity NPD7507 Approved
0.6579 Remote Similarity NPD8132 Clinical (unspecified phase)
0.6529 Remote Similarity NPD7503 Approved
0.6525 Remote Similarity NPD6940 Discontinued
0.6491 Remote Similarity NPD8174 Phase 2
0.6471 Remote Similarity NPD8295 Clinical (unspecified phase)
0.6429 Remote Similarity NPD7319 Approved
0.6383 Remote Similarity NPD2686 Approved
0.6383 Remote Similarity NPD4787 Phase 1
0.6383 Remote Similarity NPD2687 Approved
0.6383 Remote Similarity NPD2254 Approved
0.6349 Remote Similarity NPD7736 Approved
0.6292 Remote Similarity NPD6123 Approved
0.629 Remote Similarity NPD8328 Phase 3
0.6275 Remote Similarity NPD3669 Approved
0.6275 Remote Similarity NPD3670 Clinical (unspecified phase)
0.6263 Remote Similarity NPD6118 Approved
0.6263 Remote Similarity NPD6114 Approved
0.6263 Remote Similarity NPD6697 Approved
0.6263 Remote Similarity NPD6115 Approved
0.6211 Remote Similarity NPD7532 Clinical (unspecified phase)
0.621 Remote Similarity NPD6370 Approved
0.6162 Remote Similarity NPD6116 Phase 1
0.6142 Remote Similarity NPD8293 Discontinued
0.6061 Remote Similarity NPD6117 Approved
0.6048 Remote Similarity NPD6054 Approved
0.6048 Remote Similarity NPD6059 Approved
0.602 Remote Similarity NPD6113 Clinical (unspecified phase)
0.5979 Remote Similarity NPD4808 Clinical (unspecified phase)
0.5979 Remote Similarity NPD4809 Clinical (unspecified phase)
0.5932 Remote Similarity NPD6686 Approved
0.5914 Remote Similarity NPD371 Approved
0.5906 Remote Similarity NPD6067 Discontinued
0.5876 Remote Similarity NPD4245 Approved
0.5876 Remote Similarity NPD4244 Approved
0.5873 Remote Similarity NPD6016 Approved
0.5873 Remote Similarity NPD6015 Approved
0.5859 Remote Similarity NPD7492 Approved
0.5827 Remote Similarity NPD5988 Approved
0.5825 Remote Similarity NPD7525 Registered
0.5818 Remote Similarity NPD8034 Phase 2
0.5818 Remote Similarity NPD8035 Phase 2
0.5816 Remote Similarity NPD7625 Phase 1
0.5814 Remote Similarity NPD6616 Approved
0.5812 Remote Similarity NPD4056 Clinical (unspecified phase)
0.5812 Remote Similarity NPD4057 Clinical (unspecified phase)
0.58 Remote Similarity NPD3703 Phase 2
0.58 Remote Similarity NPD3702 Approved
0.5773 Remote Similarity NPD3700 Clinical (unspecified phase)
0.5773 Remote Similarity NPD3698 Phase 2
0.5773 Remote Similarity NPD3699 Clinical (unspecified phase)
0.5769 Remote Similarity NPD7078 Approved
0.5748 Remote Similarity NPD8517 Approved
0.5748 Remote Similarity NPD8515 Approved
0.5748 Remote Similarity NPD8516 Approved
0.569 Remote Similarity NPD1700 Approved
0.5667 Remote Similarity NPD2267 Suspended
0.5657 Remote Similarity NPD5777 Approved
0.5656 Remote Similarity NPD8413 Clinical (unspecified phase)
0.5652 Remote Similarity NPD7638 Approved
0.5625 Remote Similarity NPD8513 Phase 3
0.5619 Remote Similarity NPD1779 Approved
0.5619 Remote Similarity NPD1780 Approved
0.5618 Remote Similarity NPD7346 Approved
0.561 Remote Similarity NPD8297 Approved
0.561 Remote Similarity NPD6882 Approved
0.5606 Remote Similarity NPD6033 Approved
0.5603 Remote Similarity NPD7640 Approved
0.5603 Remote Similarity NPD7639 Approved

Structure

External Identifiers

PubChem CID   162401
ChEMBL   CHEMBL454566
ZINC  

Physicochemical Properties

Molecular Weight:  1034.53
ALogP:  -6.1361
MLogP:  4.54
XLogP:  1.401
# Rotatable Bonds:  27
Polar Surface Area:  335.06
# H-Bond Aceptor:  22
# H-Bond Donor:  12
# Rings:  10
# Heavy Atoms:  72

Download Data

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