Natural Product: NPC476780

Natural Product ID:  NPC476780
Common Name:   Assamsaponins D
IUPAC Name:   (2S,3S,4S,5R,6R)-6-[[(3S,4R,6aR,6bS,8R,8aR,9R,10R,14bR)-9-acetyloxy-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
Synonyms:   Assamsaponins D
Molecular Formula:   C59H92O27
Standard InCHIKey:  HICOALDSJLSGOF-SEBBEXHUSA-N
Standard InCHI:  InChI=1S/C59H92O27/c1-10-24(2)49(76)86-46-47(79-25(3)63)59(23-62)27(17-54(46,4)5)26-11-12-32-55(6)15-14-34(56(7,22-61)31(55)13-16-57(32,8)58(26,9)18-33(59)66)81-53-45(85-51-40(72)38(70)37(69)30(19-60)80-51)42(41(73)43(83-53)48(74)75)82-52-44(36(68)29(65)21-78-52)84-50-39(71)35(67)28(64)20-77-50/h10-11,27-47,50-53,60-62,64-73H,12-23H2,1-9H3,(H,74,75)/b24-10-/t27?,28-,29+,30-,31?,32?,33-,34+,35+,36+,37+,38+,39-,40-,41+,42+,43+,44-,45-,46+,47+,50+,51-,52+,53-,55+,56+,57-,58-,59+/m1/s1
Canonical SMILES:  OC[C@H]1O[C@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O)O)O)C(=O)O)O[C@H]2CC[C@]3(C([C@]2(C)CO)CC[C@@]2(C3CC=C3[C@@]2(C)C[C@H]([C@@]2(C3CC(C)(C)[C@H]([C@@H]2OC(=O)C)OC(=O)/C(=CC)/C)CO)O)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
NPO8258 Camellia sinensis Species Theaceae Eukaryota seeds Shizuoka prefecture, Japan PMID[16499314]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT29 Organism Rattus norvegicus Rattus norvegicus Inhibition = 47.9 % 16499314

  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 NPC476780 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 NPC271610
1.0 High Similarity NPC476775
1.0 High Similarity NPC476774
0.9917 High Similarity NPC277212
0.9917 High Similarity NPC473918
0.9917 High Similarity NPC476776
0.9917 High Similarity NPC71391
0.9917 High Similarity NPC312650
0.9917 High Similarity NPC192765
0.9917 High Similarity NPC178264
0.9917 High Similarity NPC30279
0.9917 High Similarity NPC46823
0.9916 High Similarity NPC88311
0.9916 High Similarity NPC107536
0.9916 High Similarity NPC47995
0.9916 High Similarity NPC472267
0.9916 High Similarity NPC97918
0.9916 High Similarity NPC269484
0.9916 High Similarity NPC141600
0.9916 High Similarity NPC265841
0.9916 High Similarity NPC115656
0.9916 High Similarity NPC11577
0.9916 High Similarity NPC470518
0.9916 High Similarity NPC1314
0.9916 High Similarity NPC252657
0.9916 High Similarity NPC273878
0.9916 High Similarity NPC244296
0.9916 High Similarity NPC305793
0.9916 High Similarity NPC280029
0.9916 High Similarity NPC252289
0.9916 High Similarity NPC82380
0.9916 High Similarity NPC9470
0.9835 High Similarity NPC225791
0.9832 High Similarity NPC477193
0.9832 High Similarity NPC477192
0.9832 High Similarity NPC477191
0.9832 High Similarity NPC477194
0.9754 High Similarity NPC476777
0.9754 High Similarity NPC476778
0.975 High Similarity NPC477079
0.975 High Similarity NPC470913
0.975 High Similarity NPC477076
0.975 High Similarity NPC477077
0.975 High Similarity NPC470912
0.975 High Similarity NPC477196
0.9675 High Similarity NPC279915
0.9675 High Similarity NPC110700
0.9672 High Similarity NPC476779
0.9669 High Similarity NPC477197
0.9669 High Similarity NPC478155
0.9669 High Similarity NPC25998
0.9667 High Similarity NPC475281
0.9667 High Similarity NPC477078
0.9667 High Similarity NPC477075
0.9667 High Similarity NPC329923
0.959 High Similarity NPC478153
0.959 High Similarity NPC478152
0.959 High Similarity NPC478154
0.959 High Similarity NPC477195
0.959 High Similarity NPC478150
0.9512 High Similarity NPC478151
0.9508 High Similarity NPC301639
0.9508 High Similarity NPC173435
0.9508 High Similarity NPC475377
0.9508 High Similarity NPC262796
0.9508 High Similarity NPC45346
0.9508 High Similarity NPC264566
0.9508 High Similarity NPC134914
0.9508 High Similarity NPC475167
0.9508 High Similarity NPC478065
0.9508 High Similarity NPC329993
0.9508 High Similarity NPC478064
0.9508 High Similarity NPC172374
0.9508 High Similarity NPC476074
0.9504 High Similarity NPC470475
0.9421 High Similarity NPC470516
0.9344 High Similarity NPC470476
0.9333 High Similarity NPC257211
0.9328 High Similarity NPC187618
0.9328 High Similarity NPC302887
0.9256 High Similarity NPC33068
0.9256 High Similarity NPC471962
0.9256 High Similarity NPC471963
0.9256 High Similarity NPC247315
0.9256 High Similarity NPC23275
0.925 High Similarity NPC187290
0.925 High Similarity NPC475591
0.925 High Similarity NPC131469
0.925 High Similarity NPC4749
0.925 High Similarity NPC236870
0.925 High Similarity NPC10607
0.925 High Similarity NPC213952
0.925 High Similarity NPC313110
0.925 High Similarity NPC21691
0.925 High Similarity NPC80986
0.9244 High Similarity NPC236657
0.9244 High Similarity NPC118440
0.918 High Similarity NPC284449
0.9174 High Similarity NPC283417
0.9174 High Similarity NPC202666
0.9174 High Similarity NPC471961
0.9174 High Similarity NPC14617
0.9174 High Similarity NPC471964
0.9174 High Similarity NPC258617
0.9174 High Similarity NPC200049
0.9174 High Similarity NPC262199
0.9174 High Similarity NPC302543
0.9167 High Similarity NPC11242
0.9167 High Similarity NPC222580
0.9167 High Similarity NPC86222
0.9167 High Similarity NPC104372
0.9167 High Similarity NPC223301
0.9167 High Similarity NPC64715
0.9167 High Similarity NPC171544
0.9167 High Similarity NPC114484
0.9167 High Similarity NPC31838
0.9167 High Similarity NPC62725
0.9167 High Similarity NPC297263
0.9167 High Similarity NPC159309
0.9167 High Similarity NPC22956
0.9167 High Similarity NPC301449
0.9098 High Similarity NPC160452
0.9091 High Similarity NPC162574
0.9091 High Similarity NPC471965
0.9076 High Similarity NPC470515
0.904 High Similarity NPC300655
0.904 High Similarity NPC222951
0.904 High Similarity NPC311178
0.904 High Similarity NPC43589
0.9032 High Similarity NPC23020
0.9032 High Similarity NPC472268
0.9032 High Similarity NPC472269
0.9032 High Similarity NPC112492
0.9032 High Similarity NPC472270
0.9024 High Similarity NPC475368
0.9024 High Similarity NPC469947
0.9024 High Similarity NPC181066
0.9024 High Similarity NPC470218
0.9024 High Similarity NPC285091
0.9016 High Similarity NPC281148
0.9016 High Similarity NPC478066
0.9016 High Similarity NPC235405
0.9016 High Similarity NPC44716
0.9016 High Similarity NPC2370
0.9016 High Similarity NPC30735
0.9 High Similarity NPC214484
0.9 High Similarity NPC6377
0.9 High Similarity NPC192791
0.9 High Similarity NPC309780
0.9 High Similarity NPC470517
0.9 High Similarity NPC208381
0.9 High Similarity NPC472949
0.9 High Similarity NPC470911
0.9 High Similarity NPC114441
0.9 High Similarity NPC39211
0.9 High Similarity NPC11551
0.9 High Similarity NPC473884
0.9 High Similarity NPC475171
0.9 High Similarity NPC35405
0.9 High Similarity NPC470915
0.9 High Similarity NPC157868
0.9 High Similarity NPC469945
0.9 High Similarity NPC180550
0.8992 High Similarity NPC224121
0.8984 High Similarity NPC141215
0.8984 High Similarity NPC190065
0.8984 High Similarity NPC471089
0.8968 High Similarity NPC322904
0.8968 High Similarity NPC196874
0.8968 High Similarity NPC475177
0.8968 High Similarity NPC319719
0.8968 High Similarity NPC183816
0.8968 High Similarity NPC233223
0.8968 High Similarity NPC324933
0.8968 High Similarity NPC475444
0.8968 High Similarity NPC473679
0.8943 High Similarity NPC470477
0.8934 High Similarity NPC107966
0.8934 High Similarity NPC40775
0.8934 High Similarity NPC235438
0.8934 High Similarity NPC249848
0.8917 High Similarity NPC286347
0.8917 High Similarity NPC471548
0.8915 High Similarity NPC295885
0.8915 High Similarity NPC140045
0.8915 High Similarity NPC596
0.8906 High Similarity NPC262813
0.888 High Similarity NPC45606
0.888 High Similarity NPC220838
0.8871 High Similarity NPC297950
0.8852 High Similarity NPC75417
0.8852 High Similarity NPC31193
0.8852 High Similarity NPC242840
0.8843 High Similarity NPC473401
0.8837 High Similarity NPC251998
0.8833 High Similarity NPC300419
0.8833 High Similarity NPC475119
0.8833 High Similarity NPC473405
0.8833 High Similarity NPC473824
0.877 High Similarity NPC294112

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC476780 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
0.9174 High Similarity NPD8328 Phase 3
0.8678 High Similarity NPD8295 Clinical (unspecified phase)
0.7969 Intermediate Similarity NPD8515 Approved
0.7969 Intermediate Similarity NPD8517 Approved
0.7969 Intermediate Similarity NPD8516 Approved
0.7955 Intermediate Similarity NPD7319 Approved
0.7891 Intermediate Similarity NPD8294 Approved
0.7891 Intermediate Similarity NPD8377 Approved
0.7879 Intermediate Similarity NPD7736 Approved
0.7869 Intermediate Similarity NPD6686 Approved
0.7863 Intermediate Similarity NPD7507 Approved
0.784 Intermediate Similarity NPD8133 Approved
0.7829 Intermediate Similarity NPD8378 Approved
0.7829 Intermediate Similarity NPD8379 Approved
0.7829 Intermediate Similarity NPD8296 Approved
0.7829 Intermediate Similarity NPD8335 Approved
0.7829 Intermediate Similarity NPD8513 Phase 3
0.7829 Intermediate Similarity NPD8380 Approved
0.7805 Intermediate Similarity NPD8132 Clinical (unspecified phase)
0.7692 Intermediate Similarity NPD8033 Approved
0.7538 Intermediate Similarity NPD7516 Approved
0.7537 Intermediate Similarity NPD8293 Discontinued
0.75 Intermediate Similarity NPD6370 Approved
0.7462 Intermediate Similarity NPD7328 Approved
0.7462 Intermediate Similarity NPD7327 Approved
0.744 Intermediate Similarity NPD5345 Clinical (unspecified phase)
0.7424 Intermediate Similarity NPD7503 Approved
0.7388 Intermediate Similarity NPD7492 Approved
0.7348 Intermediate Similarity NPD6054 Approved
0.7348 Intermediate Similarity NPD6319 Approved
0.7333 Intermediate Similarity NPD6616 Approved
0.7279 Intermediate Similarity NPD7078 Approved
0.7266 Intermediate Similarity NPD8413 Clinical (unspecified phase)
0.7222 Intermediate Similarity NPD6412 Phase 2
0.7218 Intermediate Similarity NPD6059 Approved
0.7209 Intermediate Similarity NPD6882 Approved
0.7209 Intermediate Similarity NPD8297 Approved
0.7164 Intermediate Similarity NPD6015 Approved
0.7164 Intermediate Similarity NPD6016 Approved
0.7131 Intermediate Similarity NPD7902 Approved
0.7121 Intermediate Similarity NPD6009 Approved
0.7121 Intermediate Similarity NPD7115 Discovery
0.7111 Intermediate Similarity NPD5988 Approved
0.7073 Intermediate Similarity NPD4225 Approved
0.7073 Intermediate Similarity NPD7638 Approved
0.7025 Intermediate Similarity NPD7748 Approved
0.7016 Intermediate Similarity NPD7640 Approved
0.7016 Intermediate Similarity NPD7639 Approved
0.7 Intermediate Similarity NPD6650 Approved
0.7 Intermediate Similarity NPD6649 Approved
0.6977 Remote Similarity NPD6373 Approved
0.6977 Remote Similarity NPD4061 Clinical (unspecified phase)
0.6977 Remote Similarity NPD6372 Approved
0.6923 Remote Similarity NPD5955 Clinical (unspecified phase)
0.6912 Remote Similarity NPD6921 Approved
0.6906 Remote Similarity NPD8074 Phase 3
0.6899 Remote Similarity NPD6899 Approved
0.6899 Remote Similarity NPD6881 Approved
0.6894 Remote Similarity NPD4632 Approved
0.6885 Remote Similarity NPD7901 Clinical (unspecified phase)
0.6885 Remote Similarity NPD7900 Approved
0.6875 Remote Similarity NPD7128 Approved
0.6875 Remote Similarity NPD6402 Approved
0.6875 Remote Similarity NPD5739 Approved
0.6875 Remote Similarity NPD6675 Approved
0.687 Remote Similarity NPD8130 Phase 1
0.686 Remote Similarity NPD7515 Phase 2
0.6822 Remote Similarity NPD5697 Approved
0.6794 Remote Similarity NPD6883 Approved
0.6794 Remote Similarity NPD7102 Approved
0.6794 Remote Similarity NPD7290 Approved
0.6769 Remote Similarity NPD7320 Approved
0.6742 Remote Similarity NPD6847 Approved
0.6742 Remote Similarity NPD6617 Approved
0.6742 Remote Similarity NPD6869 Approved
0.6738 Remote Similarity NPD6033 Approved
0.6718 Remote Similarity NPD6012 Approved
0.6718 Remote Similarity NPD6014 Approved
0.6718 Remote Similarity NPD6013 Approved
0.6692 Remote Similarity NPD5701 Approved
0.6692 Remote Similarity NPD5954 Clinical (unspecified phase)
0.6691 Remote Similarity NPD7604 Phase 2
0.6667 Remote Similarity NPD8029 Clinical (unspecified phase)
0.6667 Remote Similarity NPD4634 Approved
0.6667 Remote Similarity NPD8170 Clinical (unspecified phase)
0.6667 Remote Similarity NPD5983 Phase 2
0.6641 Remote Similarity NPD6011 Approved
0.6599 Remote Similarity NPD7966 Clinical (unspecified phase)
0.6596 Remote Similarity NPD6336 Discontinued
0.6571 Remote Similarity NPD7830 Approved
0.6571 Remote Similarity NPD7829 Approved
0.6565 Remote Similarity NPD7899 Clinical (unspecified phase)
0.6531 Remote Similarity NPD8387 Clinical (unspecified phase)
0.6527 Remote Similarity NPD7799 Discontinued
0.6512 Remote Similarity NPD7632 Discontinued
0.6504 Remote Similarity NPD46 Approved
0.6504 Remote Similarity NPD6698 Approved
0.6493 Remote Similarity NPD6401 Clinical (unspecified phase)
0.6483 Remote Similarity NPD7260 Phase 2
0.6463 Remote Similarity NPD8415 Approved
0.6434 Remote Similarity NPD5344 Discontinued
0.6434 Remote Similarity NPD8448 Approved
0.6429 Remote Similarity NPD7625 Phase 1
0.6423 Remote Similarity NPD6274 Approved
0.6414 Remote Similarity NPD8391 Approved
0.6414 Remote Similarity NPD8390 Approved
0.6414 Remote Similarity NPD8392 Approved
0.6403 Remote Similarity NPD7101 Approved
0.6403 Remote Similarity NPD7100 Approved
0.6385 Remote Similarity NPD5211 Phase 2
0.6374 Remote Similarity NPD8368 Discontinued
0.6364 Remote Similarity NPD8451 Approved
0.6357 Remote Similarity NPD5286 Approved
0.6357 Remote Similarity NPD5285 Approved
0.6357 Remote Similarity NPD4696 Approved
0.6338 Remote Similarity NPD6067 Discontinued
0.6331 Remote Similarity NPD6335 Approved
0.6328 Remote Similarity NPD6084 Phase 2
0.6328 Remote Similarity NPD6083 Phase 2
0.6328 Remote Similarity NPD4755 Approved
0.632 Remote Similarity NPD7983 Approved
0.632 Remote Similarity NPD8035 Phase 2
0.632 Remote Similarity NPD6411 Approved
0.632 Remote Similarity NPD8034 Phase 2
0.6304 Remote Similarity NPD6868 Approved
0.6296 Remote Similarity NPD6371 Approved
0.6288 Remote Similarity NPD5141 Approved
0.627 Remote Similarity NPD5779 Approved
0.627 Remote Similarity NPD5778 Approved
0.6268 Remote Similarity NPD8080 Discontinued
0.6264 Remote Similarity NPD8407 Phase 2
0.626 Remote Similarity NPD5225 Approved
0.626 Remote Similarity NPD4633 Approved
0.626 Remote Similarity NPD5224 Approved
0.626 Remote Similarity NPD5226 Approved
0.626 Remote Similarity NPD3573 Approved
0.6259 Remote Similarity NPD6317 Approved
0.625 Remote Similarity NPD4697 Phase 3
0.625 Remote Similarity NPD5221 Approved
0.625 Remote Similarity NPD5220 Clinical (unspecified phase)
0.625 Remote Similarity NPD5222 Approved
0.6241 Remote Similarity NPD6008 Approved
0.624 Remote Similarity NPD7838 Discovery
0.6231 Remote Similarity NPD4700 Approved
0.6224 Remote Similarity NPD7642 Approved
0.6216 Remote Similarity NPD6845 Suspended
0.6214 Remote Similarity NPD6314 Approved
0.6214 Remote Similarity NPD6313 Approved
0.6212 Remote Similarity NPD5175 Approved
0.6212 Remote Similarity NPD5174 Approved
0.6204 Remote Similarity NPD6053 Discontinued
0.6202 Remote Similarity NPD5173 Approved
0.6199 Remote Similarity NPD8470 Clinical (unspecified phase)
0.6197 Remote Similarity NPD6909 Approved
0.6197 Remote Similarity NPD8444 Approved
0.6197 Remote Similarity NPD6908 Approved
0.619 Remote Similarity NPD5956 Approved
0.619 Remote Similarity NPD6079 Approved
0.6183 Remote Similarity NPD5223 Approved
0.6181 Remote Similarity NPD8299 Approved
0.6181 Remote Similarity NPD8342 Approved
0.6181 Remote Similarity NPD8340 Approved
0.6181 Remote Similarity NPD8341 Approved
0.6164 Remote Similarity NPD8337 Approved
0.6164 Remote Similarity NPD8336 Approved
0.616 Remote Similarity NPD5764 Clinical (unspecified phase)
0.616 Remote Similarity NPD5328 Approved
0.616 Remote Similarity NPD6101 Approved
0.6154 Remote Similarity NPD5696 Approved
0.6148 Remote Similarity NPD4730 Approved
0.6148 Remote Similarity NPD4729 Approved
0.6145 Remote Similarity NPD7879 Clinical (unspecified phase)
0.6142 Remote Similarity NPD8171 Discontinued
0.6142 Remote Similarity NPD6399 Phase 3
0.6134 Remote Similarity NPD7329 Approved
0.6134 Remote Similarity NPD7645 Phase 2
0.6124 Remote Similarity NPD8435 Approved
0.6119 Remote Similarity NPD4768 Approved
0.6119 Remote Similarity NPD4767 Approved
0.6107 Remote Similarity NPD6648 Approved
0.6107 Remote Similarity NPD8338 Approved
0.6087 Remote Similarity NPD8486 Clinical (unspecified phase)
0.6084 Remote Similarity NPD6291 Clinical (unspecified phase)
0.6084 Remote Similarity NPD8274 Clinical (unspecified phase)
0.608 Remote Similarity NPD6672 Approved
0.608 Remote Similarity NPD5737 Approved
0.6067 Remote Similarity NPD8450 Suspended
0.6058 Remote Similarity NPD5249 Phase 3
0.6058 Remote Similarity NPD5248 Approved
0.6058 Remote Similarity NPD5250 Approved
0.6058 Remote Similarity NPD5251 Approved
0.6058 Remote Similarity NPD5247 Approved
0.6048 Remote Similarity NPD3618 Phase 1
0.6047 Remote Similarity NPD1698 Clinical (unspecified phase)
0.6047 Remote Similarity NPD5695 Phase 3
0.6043 Remote Similarity NPD8319 Approved
0.6043 Remote Similarity NPD8320 Phase 1
0.6034 Remote Similarity NPD8360 Approved
0.6034 Remote Similarity NPD8361 Approved
0.6032 Remote Similarity NPD7285 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   44566254
ChEMBL   CHEMBL508904
ZINC  

Physicochemical Properties

Molecular Weight:  1232.58
ALogP:  -4.6511
MLogP:  4.98
XLogP:  1.49
# Rotatable Bonds:  40
Polar Surface Area:  426.73
# H-Bond Aceptor:  27
# H-Bond Donor:  14
# Rings:  9
# Heavy Atoms:  86

Download Data

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