Natural Product: NPC284449

Natural Product ID:  NPC284449
Common Name:   Desacyl-Theasaponin E
IUPAC Name:   (2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-4-formyl-8,9,10-trihydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-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-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
Synonyms:   Desacyl-Theasaponin E
Molecular Formula:   C52H82O25
Standard InCHIKey:  AHAHWTZZBKQAGE-FJCFLFMWSA-N
Standard InCHI:  InChI=1S/C52H82O25/c1-47(2)13-21-20-7-8-26-48(3)11-10-28(49(4,18-54)25(48)9-12-50(26,5)51(20,6)14-27(58)52(21,19-55)41(67)40(47)66)73-46-39(77-44-34(64)32(62)31(61)24(15-53)72-44)36(35(65)37(75-46)42(68)69)74-45-38(30(60)23(57)17-71-45)76-43-33(63)29(59)22(56)16-70-43/h7,18,21-41,43-46,53,55-67H,8-17,19H2,1-6H3,(H,68,69)/t21-,22+,23-,24+,25?,26+,27+,28-,29-,30-,31-,32-,33+,34+,35-,36-,37-,38+,39+,40-,41-,43-,44-,45-,46+,48-,49-,50+,51+,52-/m0/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)C=O)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)[C@H]([C@@H]2O)O)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
NPO8258.1 Camellia sinensis var. assamica Varieties Theaceae Eukaryota TCMID*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT32 Organism Mus musculus Mus musculus Activity = 468.7 mg/dl 16180814
NPT32 Organism Mus musculus Mus musculus Activity = 440.8 mg/dl 16180814
NPT32 Organism Mus musculus Mus musculus Activity = 410.5 mg/dl 16180814
NPT32 Organism Mus musculus Mus musculus Activity = 363.2 mg/dl 16180814
NPT32 Organism Mus musculus Mus musculus Activity = 332.3 mg/dl 16180814
NPT32 Organism Mus musculus Mus musculus Activity = 314.3 mg/dl 16180814

  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 NPC284449 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
0.9913 High Similarity NPC160452
0.9828 High Similarity NPC475368
0.9826 High Similarity NPC257211
0.9826 High Similarity NPC44716
0.9826 High Similarity NPC2370
0.9741 High Similarity NPC33068
0.9739 High Similarity NPC187290
0.9739 High Similarity NPC475591
0.9739 High Similarity NPC21691
0.9739 High Similarity NPC213952
0.9739 High Similarity NPC10607
0.9739 High Similarity NPC4749
0.9739 High Similarity NPC80986
0.9739 High Similarity NPC236870
0.9655 High Similarity NPC302543
0.9655 High Similarity NPC200049
0.9655 High Similarity NPC283417
0.9655 High Similarity NPC258617
0.9652 High Similarity NPC31838
0.9652 High Similarity NPC223301
0.9652 High Similarity NPC62725
0.9652 High Similarity NPC187618
0.9652 High Similarity NPC22956
0.9652 High Similarity NPC104372
0.9652 High Similarity NPC297263
0.9652 High Similarity NPC301449
0.9652 High Similarity NPC31193
0.9652 High Similarity NPC242840
0.9652 High Similarity NPC159309
0.9652 High Similarity NPC64715
0.9652 High Similarity NPC114484
0.9652 High Similarity NPC86222
0.9652 High Similarity NPC222580
0.9652 High Similarity NPC302887
0.9652 High Similarity NPC11242
0.9652 High Similarity NPC171544
0.9573 High Similarity NPC23275
0.9569 High Similarity NPC162574
0.9569 High Similarity NPC313110
0.9569 High Similarity NPC131469
0.9565 High Similarity NPC294112
0.9565 High Similarity NPC118440
0.9565 High Similarity NPC236657
0.9492 High Similarity NPC181066
0.9492 High Similarity NPC470218
0.9492 High Similarity NPC469947
0.9487 High Similarity NPC281148
0.9487 High Similarity NPC30735
0.9487 High Similarity NPC235405
0.9478 High Similarity NPC180550
0.9478 High Similarity NPC35405
0.9478 High Similarity NPC472949
0.9478 High Similarity NPC309780
0.9478 High Similarity NPC473884
0.9478 High Similarity NPC469945
0.9478 High Similarity NPC475171
0.9478 High Similarity NPC114441
0.9478 High Similarity NPC157868
0.9478 High Similarity NPC6377
0.9478 High Similarity NPC214484
0.9478 High Similarity NPC11551
0.9478 High Similarity NPC39211
0.9478 High Similarity NPC208381
0.9478 High Similarity NPC192791
0.9426 High Similarity NPC476777
0.9426 High Similarity NPC476778
0.9407 High Similarity NPC471962
0.9407 High Similarity NPC247315
0.9407 High Similarity NPC471963
0.9407 High Similarity NPC470477
0.9402 High Similarity NPC40775
0.9402 High Similarity NPC107966
0.9402 High Similarity NPC249848
0.9402 High Similarity NPC235438
0.9391 High Similarity NPC473459
0.9391 High Similarity NPC286347
0.935 High Similarity NPC110700
0.935 High Similarity NPC279915
0.9344 High Similarity NPC476779
0.9333 High Similarity NPC470475
0.9322 High Similarity NPC471964
0.9322 High Similarity NPC478066
0.9322 High Similarity NPC262199
0.9322 High Similarity NPC471961
0.9322 High Similarity NPC202666
0.9322 High Similarity NPC14617
0.9316 High Similarity NPC75417
0.931 High Similarity NPC473386
0.9304 High Similarity NPC300419
0.9304 High Similarity NPC323359
0.9304 High Similarity NPC473824
0.9304 High Similarity NPC224121
0.9304 High Similarity NPC475119
0.9262 High Similarity NPC476776
0.9262 High Similarity NPC477195
0.9237 High Similarity NPC471965
0.9224 High Similarity NPC237191
0.9224 High Similarity NPC109588
0.9217 High Similarity NPC75287
0.9217 High Similarity NPC291903
0.9217 High Similarity NPC305267
0.9217 High Similarity NPC26626
0.9217 High Similarity NPC288205
0.9217 High Similarity NPC37134
0.9217 High Similarity NPC476992
0.9217 High Similarity NPC51465
0.918 High Similarity NPC271610
0.918 High Similarity NPC476775
0.918 High Similarity NPC476774
0.918 High Similarity NPC476780
0.9174 High Similarity NPC470476
0.9167 High Similarity NPC285091
0.9145 High Similarity NPC135849
0.9145 High Similarity NPC471577
0.9145 High Similarity NPC207738
0.9145 High Similarity NPC25663
0.9145 High Similarity NPC51564
0.9138 High Similarity NPC220160
0.9138 High Similarity NPC102505
0.9138 High Similarity NPC69811
0.9138 High Similarity NPC104137
0.9138 High Similarity NPC33012
0.9138 High Similarity NPC475514
0.9138 High Similarity NPC123522
0.9138 High Similarity NPC309223
0.9138 High Similarity NPC85154
0.9138 High Similarity NPC191827
0.9138 High Similarity NPC473452
0.9138 High Similarity NPC470876
0.9138 High Similarity NPC8524
0.9138 High Similarity NPC475209
0.9138 High Similarity NPC286457
0.913 High Similarity NPC164389
0.913 High Similarity NPC475486
0.9106 High Similarity NPC46823
0.9106 High Similarity NPC30279
0.9106 High Similarity NPC71391
0.9106 High Similarity NPC312650
0.9106 High Similarity NPC473918
0.9106 High Similarity NPC192765
0.9106 High Similarity NPC277212
0.9106 High Similarity NPC178264
0.9098 High Similarity NPC141600
0.9098 High Similarity NPC252289
0.9098 High Similarity NPC88311
0.9098 High Similarity NPC11577
0.9098 High Similarity NPC269484
0.9098 High Similarity NPC9470
0.9098 High Similarity NPC477196
0.9098 High Similarity NPC115656
0.9098 High Similarity NPC472267
0.9098 High Similarity NPC305793
0.9098 High Similarity NPC97918
0.9098 High Similarity NPC470912
0.9098 High Similarity NPC280029
0.9098 High Similarity NPC265841
0.9098 High Similarity NPC470518
0.9098 High Similarity NPC1314
0.9098 High Similarity NPC47995
0.9098 High Similarity NPC82380
0.9098 High Similarity NPC252657
0.9098 High Similarity NPC107536
0.9098 High Similarity NPC273878
0.9098 High Similarity NPC244296
0.9076 High Similarity NPC275343
0.9068 High Similarity NPC37860
0.9068 High Similarity NPC144644
0.9068 High Similarity NPC476991
0.9068 High Similarity NPC267694
0.9068 High Similarity NPC142151
0.9068 High Similarity NPC110385
0.9068 High Similarity NPC153673
0.9068 High Similarity NPC473645
0.906 High Similarity NPC470514
0.906 High Similarity NPC470513
0.906 High Similarity NPC105800
0.906 High Similarity NPC232237
0.9052 High Similarity NPC161674
0.9052 High Similarity NPC471384
0.9043 High Similarity NPC163183
0.9043 High Similarity NPC192600
0.9043 High Similarity NPC241909
0.9043 High Similarity NPC295823
0.9043 High Similarity NPC475467
0.9043 High Similarity NPC251263
0.9043 High Similarity NPC150400
0.9043 High Similarity NPC46665
0.9043 High Similarity NPC96641
0.9043 High Similarity NPC114287
0.9043 High Similarity NPC134835
0.9043 High Similarity NPC473826
0.9043 High Similarity NPC73318
0.9043 High Similarity NPC323341
0.9043 High Similarity NPC475287
0.9043 High Similarity NPC174720
0.9043 High Similarity NPC151543
0.9043 High Similarity NPC475208
0.9043 High Similarity NPC309714
0.9043 High Similarity NPC155410
0.9043 High Similarity NPC166422

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC284449 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
0.9322 High Similarity NPD8328 Phase 3
0.9138 High Similarity NPD8295 Clinical (unspecified phase)
0.822 Intermediate Similarity NPD8132 Clinical (unspecified phase)
0.7846 Intermediate Similarity NPD7736 Approved
0.7805 Intermediate Similarity NPD8133 Approved
0.7795 Intermediate Similarity NPD8517 Approved
0.7795 Intermediate Similarity NPD8515 Approved
0.7795 Intermediate Similarity NPD8516 Approved
0.7786 Intermediate Similarity NPD7319 Approved
0.7692 Intermediate Similarity NPD7507 Approved
0.7656 Intermediate Similarity NPD8513 Phase 3
0.7634 Intermediate Similarity NPD8293 Discontinued
0.7462 Intermediate Similarity NPD6370 Approved
0.7398 Intermediate Similarity NPD5345 Clinical (unspecified phase)
0.7348 Intermediate Similarity NPD7492 Approved
0.7317 Intermediate Similarity NPD6412 Phase 2
0.7308 Intermediate Similarity NPD8294 Approved
0.7308 Intermediate Similarity NPD6319 Approved
0.7308 Intermediate Similarity NPD6054 Approved
0.7308 Intermediate Similarity NPD8377 Approved
0.7308 Intermediate Similarity NPD6059 Approved
0.7293 Intermediate Similarity NPD6616 Approved
0.7258 Intermediate Similarity NPD6686 Approved
0.7252 Intermediate Similarity NPD8296 Approved
0.7252 Intermediate Similarity NPD8380 Approved
0.7252 Intermediate Similarity NPD8379 Approved
0.7252 Intermediate Similarity NPD8378 Approved
0.7252 Intermediate Similarity NPD8335 Approved
0.7239 Intermediate Similarity NPD7078 Approved
0.7227 Intermediate Similarity NPD7902 Approved
0.7165 Intermediate Similarity NPD6882 Approved
0.7165 Intermediate Similarity NPD8297 Approved
0.7121 Intermediate Similarity NPD6015 Approved
0.7121 Intermediate Similarity NPD8033 Approved
0.7121 Intermediate Similarity NPD6016 Approved
0.7119 Intermediate Similarity NPD7748 Approved
0.7087 Intermediate Similarity NPD8413 Clinical (unspecified phase)
0.7077 Intermediate Similarity NPD6009 Approved
0.7068 Intermediate Similarity NPD5988 Approved
0.7063 Intermediate Similarity NPD6373 Approved
0.7063 Intermediate Similarity NPD6372 Approved
0.7016 Intermediate Similarity NPD8170 Clinical (unspecified phase)
0.6975 Remote Similarity NPD7901 Clinical (unspecified phase)
0.6975 Remote Similarity NPD7900 Approved
0.697 Remote Similarity NPD7516 Approved
0.696 Remote Similarity NPD7128 Approved
0.696 Remote Similarity NPD6402 Approved
0.696 Remote Similarity NPD6675 Approved
0.696 Remote Similarity NPD5739 Approved
0.6953 Remote Similarity NPD6650 Approved
0.6953 Remote Similarity NPD6649 Approved
0.6949 Remote Similarity NPD7515 Phase 2
0.6894 Remote Similarity NPD7327 Approved
0.6894 Remote Similarity NPD7328 Approved
0.6866 Remote Similarity NPD6921 Approved
0.685 Remote Similarity NPD6899 Approved
0.685 Remote Similarity NPD6881 Approved
0.685 Remote Similarity NPD7320 Approved
0.6846 Remote Similarity NPD4632 Approved
0.6822 Remote Similarity NPD8130 Phase 1
0.6812 Remote Similarity NPD6033 Approved
0.6772 Remote Similarity NPD5697 Approved
0.6772 Remote Similarity NPD5701 Approved
0.6744 Remote Similarity NPD6883 Approved
0.6744 Remote Similarity NPD7102 Approved
0.6744 Remote Similarity NPD7290 Approved
0.6741 Remote Similarity NPD7503 Approved
0.6739 Remote Similarity NPD8074 Phase 3
0.6692 Remote Similarity NPD6847 Approved
0.6692 Remote Similarity NPD6617 Approved
0.6692 Remote Similarity NPD6869 Approved
0.6667 Remote Similarity NPD8034 Phase 2
0.6667 Remote Similarity NPD6014 Approved
0.6667 Remote Similarity NPD6013 Approved
0.6667 Remote Similarity NPD6012 Approved
0.6667 Remote Similarity NPD8035 Phase 2
0.6667 Remote Similarity NPD6411 Approved
0.6642 Remote Similarity NPD7604 Phase 2
0.6618 Remote Similarity NPD5983 Phase 2
0.6615 Remote Similarity NPD4634 Approved
0.6589 Remote Similarity NPD6011 Approved
0.6585 Remote Similarity NPD4697 Phase 3
0.6567 Remote Similarity NPD7115 Discovery
0.6565 Remote Similarity NPD6401 Clinical (unspecified phase)
0.6547 Remote Similarity NPD6336 Discontinued
0.6538 Remote Similarity NPD4061 Clinical (unspecified phase)
0.65 Remote Similarity NPD5764 Clinical (unspecified phase)
0.65 Remote Similarity NPD8448 Approved
0.65 Remote Similarity NPD6101 Approved
0.6489 Remote Similarity NPD5955 Clinical (unspecified phase)
0.648 Remote Similarity NPD7638 Approved
0.6479 Remote Similarity NPD8390 Approved
0.6479 Remote Similarity NPD8392 Approved
0.6479 Remote Similarity NPD8391 Approved
0.6475 Remote Similarity NPD8299 Approved
0.6475 Remote Similarity NPD8340 Approved
0.6475 Remote Similarity NPD6399 Phase 3
0.6475 Remote Similarity NPD8341 Approved
0.6475 Remote Similarity NPD8342 Approved
0.6429 Remote Similarity NPD7639 Approved
0.6429 Remote Similarity NPD7640 Approved
0.6429 Remote Similarity NPD8451 Approved
0.6403 Remote Similarity NPD6067 Discontinued
0.64 Remote Similarity NPD6083 Phase 2
0.64 Remote Similarity NPD4755 Approved
0.64 Remote Similarity NPD6084 Phase 2
0.6393 Remote Similarity NPD7983 Approved
0.6377 Remote Similarity NPD8274 Clinical (unspecified phase)
0.637 Remote Similarity NPD8387 Clinical (unspecified phase)
0.637 Remote Similarity NPD6274 Approved
0.635 Remote Similarity NPD7100 Approved
0.635 Remote Similarity NPD7101 Approved
0.6349 Remote Similarity NPD4225 Approved
0.6348 Remote Similarity NPD7329 Approved
0.6348 Remote Similarity NPD7645 Phase 2
0.6341 Remote Similarity NPD5778 Approved
0.6341 Remote Similarity NPD8171 Discontinued
0.6341 Remote Similarity NPD5779 Approved
0.6331 Remote Similarity NPD8080 Discontinued
0.6308 Remote Similarity NPD6008 Approved
0.6303 Remote Similarity NPD7520 Clinical (unspecified phase)
0.6301 Remote Similarity NPD8415 Approved
0.6299 Remote Similarity NPD5285 Approved
0.6299 Remote Similarity NPD4696 Approved
0.6299 Remote Similarity NPD4700 Approved
0.6299 Remote Similarity NPD5286 Approved
0.6277 Remote Similarity NPD6335 Approved
0.626 Remote Similarity NPD5954 Clinical (unspecified phase)
0.6259 Remote Similarity NPD6909 Approved
0.6259 Remote Similarity NPD6908 Approved
0.625 Remote Similarity NPD6868 Approved
0.6233 Remote Similarity NPD8450 Suspended
0.623 Remote Similarity NPD5328 Approved
0.622 Remote Similarity NPD5696 Approved
0.6204 Remote Similarity NPD6317 Approved
0.6204 Remote Similarity NPD8137 Clinical (unspecified phase)
0.6202 Remote Similarity NPD4633 Approved
0.6202 Remote Similarity NPD5225 Approved
0.6202 Remote Similarity NPD5226 Approved
0.6202 Remote Similarity NPD5211 Phase 2
0.6202 Remote Similarity NPD5224 Approved
0.6198 Remote Similarity NPD3573 Approved
0.619 Remote Similarity NPD5220 Clinical (unspecified phase)
0.619 Remote Similarity NPD5221 Approved
0.619 Remote Similarity NPD5222 Approved
0.6183 Remote Similarity NPD4768 Approved
0.6183 Remote Similarity NPD4767 Approved
0.6164 Remote Similarity NPD8449 Approved
0.6159 Remote Similarity NPD6313 Approved
0.6159 Remote Similarity NPD7641 Discontinued
0.6159 Remote Similarity NPD6314 Approved
0.6154 Remote Similarity NPD5175 Approved
0.6154 Remote Similarity NPD5174 Approved
0.6148 Remote Similarity NPD5737 Approved
0.6148 Remote Similarity NPD6672 Approved
0.6142 Remote Similarity NPD5173 Approved
0.6138 Remote Similarity NPD5956 Approved
0.6129 Remote Similarity NPD6079 Approved
0.6124 Remote Similarity NPD5223 Approved
0.6116 Remote Similarity NPD3618 Phase 1
0.6111 Remote Similarity NPD5695 Phase 3
0.6111 Remote Similarity NPD8336 Approved
0.6111 Remote Similarity NPD8337 Approved
0.6107 Remote Similarity NPD5141 Approved
0.6107 Remote Similarity NPD7966 Clinical (unspecified phase)
0.6098 Remote Similarity NPD7285 Clinical (unspecified phase)
0.6095 Remote Similarity NPD7799 Discontinued
0.609 Remote Similarity NPD4729 Approved
0.609 Remote Similarity NPD4730 Approved
0.6063 Remote Similarity NPD7839 Suspended
0.6056 Remote Similarity NPD7830 Approved
0.6056 Remote Similarity NPD7829 Approved
0.6054 Remote Similarity NPD8338 Approved
0.6048 Remote Similarity NPD46 Approved
0.6048 Remote Similarity NPD6698 Approved
0.6031 Remote Similarity NPD4754 Approved
0.6028 Remote Similarity NPD6291 Clinical (unspecified phase)
0.6028 Remote Similarity NPD8444 Approved
0.6016 Remote Similarity NPD7513 Clinical (unspecified phase)
0.6015 Remote Similarity NPD7899 Clinical (unspecified phase)
0.6 Remote Similarity NPD5250 Approved
0.6 Remote Similarity NPD5249 Phase 3
0.6 Remote Similarity NPD3670 Clinical (unspecified phase)
0.6 Remote Similarity NPD3669 Approved
0.6 Remote Similarity NPD5248 Approved
0.6 Remote Similarity NPD5247 Approved
0.6 Remote Similarity NPD5251 Approved
0.5986 Remote Similarity NPD7260 Phase 2
0.597 Remote Similarity NPD5128 Approved
0.5969 Remote Similarity NPD8029 Clinical (unspecified phase)
0.5966 Remote Similarity NPD1779 Approved
0.5966 Remote Similarity NPD1780 Approved
0.5962 Remote Similarity NPD7625 Phase 1
0.596 Remote Similarity NPD6334 Approved
0.596 Remote Similarity NPD6333 Approved
0.5954 Remote Similarity NPD7632 Discontinued
0.5954 Remote Similarity NPD8368 Discontinued
0.595 Remote Similarity NPD4786 Approved
0.5944 Remote Similarity NPD7642 Approved
0.5917 Remote Similarity NPD3667 Approved

Structure

External Identifiers

PubChem CID   10843814
ChEMBL   CHEMBL527059
ZINC  

Physicochemical Properties

Molecular Weight:  1106.51
ALogP:  -6.4968
MLogP:  4.43
XLogP:  -0.022
# Rotatable Bonds:  33
Polar Surface Area:  411.43
# H-Bond Aceptor:  25
# H-Bond Donor:  15
# Rings:  9
# Heavy Atoms:  77

Download Data

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