Natural Product: NPC212968

Natural Product ID:  NPC212968
Common Name:   2Alpha,3Beta,23-Trihydroxyurs-12,18-Dien-28-Oic Acid 28-O-Beta-D-Glucopyranoside
IUPAC Name:   [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-3,4,5,6,6a,7,8,8a,10,11,12,13-dodecahydro-2H-picene-4a-carboxylate
Synonyms:  
Molecular Formula:   C36H56O10
Standard InCHIKey:  YUQOBDWWVKXUMV-UJLOYTALSA-N
Standard InCHI:  InChI=1S/C36H56O10/c1-18-9-12-36(31(44)46-30-28(42)27(41)26(40)22(16-37)45-30)14-13-34(5)20(25(36)19(18)2)7-8-24-32(3)15-21(39)29(43)33(4,17-38)23(32)10-11-35(24,34)6/h7,18,21-24,26-30,37-43H,8-17H2,1-6H3/t18-,21-,22-,23-,24-,26-,27+,28-,29+,30+,32+,33+,34-,35-,36+/m1/s1
Canonical SMILES:  OC[C@H]1O[C@@H](OC(=O)[C@@]23CC[C@H](C(=C3C3=CC[C@H]4[C@@]([C@@]3(CC2)C)(C)CC[C@@H]2[C@]4(C)C[C@H]([C@@H]([C@@]2(C)CO)O)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
NPO23655.1 Rubus ellipticus Under-species NA NA PMID[19795885]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified IC50 = 1420000 nM PubChem BioAssay data set

  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 NPC212968 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 NPC64106
1.0 High Similarity NPC65590
1.0 High Similarity NPC125923
0.9903 High Similarity NPC190837
0.9808 High Similarity NPC195132
0.9808 High Similarity NPC161434
0.9615 High Similarity NPC220984
0.9519 High Similarity NPC137917
0.9434 High Similarity NPC116794
0.9429 High Similarity NPC199457
0.9429 High Similarity NPC102914
0.9429 High Similarity NPC75747
0.9429 High Similarity NPC110139
0.9429 High Similarity NPC269095
0.9429 High Similarity NPC274507
0.9429 High Similarity NPC68419
0.9429 High Similarity NPC78046
0.9429 High Similarity NPC7870
0.9429 High Similarity NPC108709
0.9423 High Similarity NPC285576
0.9346 High Similarity NPC271138
0.9346 High Similarity NPC269315
0.934 High Similarity NPC179434
0.934 High Similarity NPC473481
0.934 High Similarity NPC30397
0.934 High Similarity NPC211798
0.934 High Similarity NPC191763
0.934 High Similarity NPC108748
0.934 High Similarity NPC235841
0.934 High Similarity NPC297208
0.9333 High Similarity NPC306746
0.9333 High Similarity NPC127853
0.9333 High Similarity NPC237503
0.9333 High Similarity NPC204407
0.9333 High Similarity NPC167383
0.9333 High Similarity NPC57362
0.9259 High Similarity NPC475633
0.9252 High Similarity NPC473383
0.9252 High Similarity NPC256798
0.9252 High Similarity NPC46388
0.9252 High Similarity NPC128925
0.9252 High Similarity NPC48249
0.9252 High Similarity NPC139894
0.9252 High Similarity NPC37739
0.9245 High Similarity NPC476881
0.9245 High Similarity NPC475296
0.9245 High Similarity NPC279554
0.9245 High Similarity NPC127056
0.9245 High Similarity NPC270667
0.9245 High Similarity NPC29069
0.9245 High Similarity NPC90856
0.9245 High Similarity NPC474589
0.9245 High Similarity NPC59804
0.9245 High Similarity NPC174679
0.9245 High Similarity NPC476887
0.9245 High Similarity NPC476882
0.9245 High Similarity NPC164194
0.9245 High Similarity NPC476883
0.9245 High Similarity NPC136877
0.9245 High Similarity NPC56713
0.9245 High Similarity NPC476884
0.9245 High Similarity NPC476885
0.9245 High Similarity NPC476886
0.9245 High Similarity NPC476880
0.9238 High Similarity NPC28198
0.9238 High Similarity NPC476123
0.9238 High Similarity NPC177246
0.9238 High Similarity NPC284807
0.9174 High Similarity NPC473126
0.9167 High Similarity NPC258885
0.9167 High Similarity NPC47063
0.9167 High Similarity NPC138334
0.9167 High Similarity NPC150400
0.9167 High Similarity NPC124296
0.9167 High Similarity NPC134835
0.9167 High Similarity NPC96641
0.9167 High Similarity NPC73318
0.9167 High Similarity NPC475208
0.9167 High Similarity NPC163183
0.9167 High Similarity NPC189884
0.9167 High Similarity NPC204458
0.9167 High Similarity NPC473343
0.9167 High Similarity NPC238935
0.9159 High Similarity NPC31839
0.9159 High Similarity NPC164419
0.9143 High Similarity NPC283849
0.9143 High Similarity NPC473538
0.9074 High Similarity NPC475504
0.9074 High Similarity NPC104400
0.9074 High Similarity NPC471383
0.9074 High Similarity NPC475516
0.9074 High Similarity NPC276093
0.9074 High Similarity NPC257468
0.9074 High Similarity NPC104071
0.9074 High Similarity NPC1046
0.9074 High Similarity NPC102439
0.9074 High Similarity NPC79718
0.9074 High Similarity NPC473373
0.9074 High Similarity NPC471967
0.9074 High Similarity NPC109079
0.9074 High Similarity NPC10320
0.9074 High Similarity NPC469946
0.9074 High Similarity NPC324875
0.9074 High Similarity NPC80843
0.9074 High Similarity NPC292677
0.9074 High Similarity NPC139044
0.9074 High Similarity NPC101744
0.9065 High Similarity NPC242611
0.9048 High Similarity NPC475611
0.9 High Similarity NPC471384
0.9 High Similarity NPC160415
0.9 High Similarity NPC58448
0.9 High Similarity NPC161674
0.8991 High Similarity NPC166422
0.8991 High Similarity NPC251309
0.8991 High Similarity NPC475287
0.8991 High Similarity NPC133818
0.8991 High Similarity NPC46665
0.8991 High Similarity NPC192600
0.8991 High Similarity NPC114304
0.8991 High Similarity NPC475467
0.8991 High Similarity NPC323341
0.8991 High Similarity NPC219180
0.8991 High Similarity NPC151543
0.8991 High Similarity NPC155410
0.8991 High Similarity NPC309714
0.8991 High Similarity NPC174720
0.8991 High Similarity NPC241909
0.8991 High Similarity NPC295823
0.8991 High Similarity NPC473826
0.8991 High Similarity NPC251263
0.8991 High Similarity NPC114287
0.8981 High Similarity NPC292196
0.8981 High Similarity NPC285410
0.8981 High Similarity NPC250481
0.8981 High Similarity NPC263827
0.8919 High Similarity NPC110633
0.8919 High Similarity NPC471547
0.8919 High Similarity NPC148417
0.8919 High Similarity NPC68175
0.8919 High Similarity NPC136768
0.8919 High Similarity NPC300419
0.8919 High Similarity NPC473405
0.8909 High Similarity NPC293330
0.8909 High Similarity NPC79643
0.8909 High Similarity NPC476068
0.8909 High Similarity NPC102088
0.8909 High Similarity NPC204414
0.8909 High Similarity NPC71065
0.8909 High Similarity NPC57484
0.8909 High Similarity NPC67857
0.8909 High Similarity NPC119592
0.8909 High Similarity NPC471550
0.8909 High Similarity NPC250247
0.8909 High Similarity NPC76972
0.8909 High Similarity NPC123199
0.8909 High Similarity NPC475160
0.8909 High Similarity NPC471385
0.8909 High Similarity NPC54636
0.8909 High Similarity NPC41061
0.8909 High Similarity NPC469782
0.8909 High Similarity NPC261506
0.8909 High Similarity NPC305981
0.8909 High Similarity NPC202828
0.8909 High Similarity NPC70809
0.8909 High Similarity NPC100639
0.8909 High Similarity NPC309907
0.8909 High Similarity NPC298034
0.8909 High Similarity NPC164389
0.8909 High Similarity NPC4328
0.8909 High Similarity NPC294453
0.8909 High Similarity NPC236638
0.8909 High Similarity NPC65105
0.8909 High Similarity NPC43550
0.8909 High Similarity NPC161717
0.8909 High Similarity NPC473714
0.8909 High Similarity NPC475486
0.8909 High Similarity NPC60557
0.8909 High Similarity NPC224381
0.8909 High Similarity NPC227551
0.8909 High Similarity NPC475140
0.8899 High Similarity NPC100383
0.8899 High Similarity NPC477253
0.8899 High Similarity NPC233003
0.8889 High Similarity NPC129340
0.886 High Similarity NPC275343
0.8857 High Similarity NPC99627
0.8857 High Similarity NPC473129
0.8839 High Similarity NPC471548
0.8839 High Similarity NPC36831
0.8839 High Similarity NPC237191
0.8839 High Similarity NPC475899
0.8829 High Similarity NPC26626
0.8829 High Similarity NPC476992
0.8829 High Similarity NPC75287
0.8829 High Similarity NPC37134
0.8829 High Similarity NPC288205
0.8829 High Similarity NPC305267
0.8829 High Similarity NPC51465
0.8829 High Similarity NPC291903

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC212968 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
0.9151 High Similarity NPD8132 Clinical (unspecified phase)
0.8584 High Similarity NPD8295 Clinical (unspecified phase)
0.8305 Intermediate Similarity NPD8328 Phase 3
0.8 Intermediate Similarity NPD8133 Approved
0.7946 Intermediate Similarity NPD6412 Phase 2
0.7876 Intermediate Similarity NPD6686 Approved
0.7724 Intermediate Similarity NPD7507 Approved
0.7686 Intermediate Similarity NPD8516 Approved
0.7686 Intermediate Similarity NPD8515 Approved
0.7686 Intermediate Similarity NPD8033 Approved
0.7686 Intermediate Similarity NPD8513 Phase 3
0.7686 Intermediate Similarity NPD8517 Approved
0.7603 Intermediate Similarity NPD8294 Approved
0.7603 Intermediate Similarity NPD8377 Approved
0.7593 Intermediate Similarity NPD7748 Approved
0.7545 Intermediate Similarity NPD7902 Approved
0.7541 Intermediate Similarity NPD8380 Approved
0.7541 Intermediate Similarity NPD8335 Approved
0.7541 Intermediate Similarity NPD8379 Approved
0.7541 Intermediate Similarity NPD8296 Approved
0.7541 Intermediate Similarity NPD7503 Approved
0.7541 Intermediate Similarity NPD8378 Approved
0.754 Intermediate Similarity NPD7319 Approved
0.7521 Intermediate Similarity NPD7516 Approved
0.746 Intermediate Similarity NPD7736 Approved
0.7438 Intermediate Similarity NPD7327 Approved
0.7438 Intermediate Similarity NPD7328 Approved
0.7407 Intermediate Similarity NPD7515 Phase 2
0.7273 Intermediate Similarity NPD7901 Clinical (unspecified phase)
0.7273 Intermediate Similarity NPD7900 Approved
0.7248 Intermediate Similarity NPD6411 Approved
0.7244 Intermediate Similarity NPD8293 Discontinued
0.7203 Intermediate Similarity NPD4061 Clinical (unspecified phase)
0.7155 Intermediate Similarity NPD8170 Clinical (unspecified phase)
0.7119 Intermediate Similarity NPD5345 Clinical (unspecified phase)
0.7064 Intermediate Similarity NPD7285 Clinical (unspecified phase)
0.7064 Intermediate Similarity NPD6101 Approved
0.7064 Intermediate Similarity NPD5764 Clinical (unspecified phase)
0.7063 Intermediate Similarity NPD6370 Approved
0.7027 Intermediate Similarity NPD6399 Phase 3
0.7025 Intermediate Similarity NPD6882 Approved
0.7025 Intermediate Similarity NPD8297 Approved
0.7018 Intermediate Similarity NPD7638 Approved
0.7 Intermediate Similarity NPD5955 Clinical (unspecified phase)
0.6957 Remote Similarity NPD7639 Approved
0.6957 Remote Similarity NPD7640 Approved
0.6953 Remote Similarity NPD7492 Approved
0.6942 Remote Similarity NPD8413 Clinical (unspecified phase)
0.6937 Remote Similarity NPD8035 Phase 2
0.6937 Remote Similarity NPD8034 Phase 2
0.6935 Remote Similarity NPD6009 Approved
0.6905 Remote Similarity NPD6054 Approved
0.6905 Remote Similarity NPD6059 Approved
0.6905 Remote Similarity NPD6319 Approved
0.6899 Remote Similarity NPD6616 Approved
0.6875 Remote Similarity NPD5778 Approved
0.6875 Remote Similarity NPD5779 Approved
0.6875 Remote Similarity NPD6067 Discontinued
0.6846 Remote Similarity NPD7078 Approved
0.6846 Remote Similarity NPD8074 Phase 3
0.6829 Remote Similarity NPD4632 Approved
0.6807 Remote Similarity NPD5739 Approved
0.6807 Remote Similarity NPD6402 Approved
0.6807 Remote Similarity NPD6675 Approved
0.6807 Remote Similarity NPD7128 Approved
0.68 Remote Similarity NPD7115 Discovery
0.6786 Remote Similarity NPD7983 Approved
0.6777 Remote Similarity NPD6372 Approved
0.6777 Remote Similarity NPD6373 Approved
0.6762 Remote Similarity NPD7645 Phase 2
0.675 Remote Similarity NPD5954 Clinical (unspecified phase)
0.6726 Remote Similarity NPD8171 Discontinued
0.6719 Remote Similarity NPD6016 Approved
0.6719 Remote Similarity NPD6015 Approved
0.6697 Remote Similarity NPD7520 Clinical (unspecified phase)
0.6696 Remote Similarity NPD46 Approved
0.6696 Remote Similarity NPD6698 Approved
0.6694 Remote Similarity NPD7320 Approved
0.6694 Remote Similarity NPD6881 Approved
0.6694 Remote Similarity NPD6899 Approved
0.6667 Remote Similarity NPD6649 Approved
0.6667 Remote Similarity NPD6650 Approved
0.6667 Remote Similarity NPD5988 Approved
0.6667 Remote Similarity NPD8130 Phase 1
0.6612 Remote Similarity NPD5697 Approved
0.6612 Remote Similarity NPD5701 Approved
0.6606 Remote Similarity NPD4786 Approved
0.6589 Remote Similarity NPD6921 Approved
0.6585 Remote Similarity NPD6883 Approved
0.6585 Remote Similarity NPD7102 Approved
0.6585 Remote Similarity NPD7290 Approved
0.6581 Remote Similarity NPD8029 Clinical (unspecified phase)
0.6581 Remote Similarity NPD4225 Approved
0.6574 Remote Similarity NPD3667 Approved
0.6555 Remote Similarity NPD7632 Discontinued
0.6532 Remote Similarity NPD6617 Approved
0.6532 Remote Similarity NPD6847 Approved
0.6532 Remote Similarity NPD6869 Approved
0.6529 Remote Similarity NPD6008 Approved
0.6518 Remote Similarity NPD7513 Clinical (unspecified phase)
0.6504 Remote Similarity NPD6013 Approved
0.6504 Remote Similarity NPD6014 Approved
0.6504 Remote Similarity NPD6012 Approved
0.6496 Remote Similarity NPD6084 Phase 2
0.6496 Remote Similarity NPD6083 Phase 2
0.6489 Remote Similarity NPD7604 Phase 2
0.6486 Remote Similarity NPD3618 Phase 1
0.6462 Remote Similarity NPD5983 Phase 2
0.646 Remote Similarity NPD5328 Approved
0.6457 Remote Similarity NPD6940 Discontinued
0.6429 Remote Similarity NPD3573 Approved
0.6429 Remote Similarity NPD7524 Approved
0.6423 Remote Similarity NPD6011 Approved
0.6418 Remote Similarity NPD6033 Approved
0.641 Remote Similarity NPD7839 Suspended
0.6404 Remote Similarity NPD7838 Discovery
0.64 Remote Similarity NPD6401 Clinical (unspecified phase)
0.6391 Remote Similarity NPD6336 Discontinued
0.6364 Remote Similarity NPD3669 Approved
0.6364 Remote Similarity NPD3670 Clinical (unspecified phase)
0.6357 Remote Similarity NPD7641 Discontinued
0.6356 Remote Similarity NPD4755 Approved
0.6355 Remote Similarity NPD6114 Approved
0.6355 Remote Similarity NPD6115 Approved
0.6355 Remote Similarity NPD6697 Approved
0.6355 Remote Similarity NPD6118 Approved
0.635 Remote Similarity NPD8449 Approved
0.6348 Remote Similarity NPD6079 Approved
0.6348 Remote Similarity NPD7637 Suspended
0.6339 Remote Similarity NPD7146 Approved
0.6339 Remote Similarity NPD6684 Approved
0.6339 Remote Similarity NPD5330 Approved
0.6339 Remote Similarity NPD7334 Approved
0.6339 Remote Similarity NPD7521 Approved
0.6339 Remote Similarity NPD6409 Approved
0.6333 Remote Similarity NPD5344 Discontinued
0.6325 Remote Similarity NPD5695 Phase 3
0.632 Remote Similarity NPD4634 Approved
0.6316 Remote Similarity NPD8340 Approved
0.6316 Remote Similarity NPD8341 Approved
0.6316 Remote Similarity NPD8342 Approved
0.6316 Remote Similarity NPD8299 Approved
0.6304 Remote Similarity NPD8450 Suspended
0.6293 Remote Similarity NPD4202 Approved
0.6279 Remote Similarity NPD8137 Clinical (unspecified phase)
0.6277 Remote Similarity NPD7260 Phase 2
0.6271 Remote Similarity NPD7732 Phase 3
0.6271 Remote Similarity NPD7614 Phase 1
0.6269 Remote Similarity NPD8451 Approved
0.6262 Remote Similarity NPD6116 Phase 1
0.625 Remote Similarity NPD5286 Approved
0.625 Remote Similarity NPD5285 Approved
0.625 Remote Similarity NPD4696 Approved
0.625 Remote Similarity NPD6648 Approved
0.625 Remote Similarity NPD4700 Approved
0.6241 Remote Similarity NPD7829 Approved
0.6241 Remote Similarity NPD7830 Approved
0.6239 Remote Similarity NPD7525 Registered
0.6233 Remote Similarity NPD7625 Phase 1
0.6228 Remote Similarity NPD5737 Approved
0.6228 Remote Similarity NPD6903 Approved
0.6228 Remote Similarity NPD6672 Approved
0.6222 Remote Similarity NPD8448 Approved
0.6212 Remote Similarity NPD8444 Approved
0.6211 Remote Similarity NPD8470 Clinical (unspecified phase)
0.6207 Remote Similarity NPD5281 Approved
0.6207 Remote Similarity NPD5284 Approved
0.6204 Remote Similarity NPD8391 Approved
0.6204 Remote Similarity NPD8392 Approved
0.6204 Remote Similarity NPD8390 Approved
0.6202 Remote Similarity NPD6274 Approved
0.6195 Remote Similarity NPD5279 Phase 3
0.6183 Remote Similarity NPD7100 Approved
0.6183 Remote Similarity NPD7101 Approved
0.6182 Remote Similarity NPD1779 Approved
0.6182 Remote Similarity NPD1780 Approved
0.6168 Remote Similarity NPD6117 Approved
0.6167 Remote Similarity NPD5696 Approved
0.6161 Remote Similarity NPD3133 Approved
0.6161 Remote Similarity NPD3665 Phase 1
0.6161 Remote Similarity NPD7338 Clinical (unspecified phase)
0.6161 Remote Similarity NPD3666 Approved
0.6161 Remote Similarity NPD3668 Phase 3
0.6148 Remote Similarity NPD5225 Approved
0.6148 Remote Similarity NPD4633 Approved
0.6148 Remote Similarity NPD5226 Approved
0.6148 Remote Similarity NPD5224 Approved
0.6148 Remote Similarity NPD5211 Phase 2
0.6134 Remote Similarity NPD5222 Approved
0.6134 Remote Similarity NPD4697 Phase 3
0.6134 Remote Similarity NPD5221 Approved
0.6134 Remote Similarity NPD5220 Clinical (unspecified phase)
0.6129 Remote Similarity NPD4767 Approved
0.6129 Remote Similarity NPD4768 Approved
0.6115 Remote Similarity NPD8338 Approved
0.6115 Remote Similarity NPD6845 Suspended
0.6107 Remote Similarity NPD6335 Approved
0.6098 Remote Similarity NPD5174 Approved
0.6098 Remote Similarity NPD5175 Approved
0.6094 Remote Similarity NPD6053 Discontinued

Structure

External Identifiers

PubChem CID   10817990
ChEMBL   CHEMBL507150
ZINC  

Physicochemical Properties

Molecular Weight:  648.39
ALogP:  -1.1473
MLogP:  4.32
XLogP:  5.971
# Rotatable Bonds:  18
Polar Surface Area:  177.14
# H-Bond Aceptor:  10
# H-Bond Donor:  7
# Rings:  6
# Heavy Atoms:  46

Download Data

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