Natural Product: NPC250545

Natural Product ID:  NPC250545
Common Name:   Deacetylasperuloside
IUPAC Name:  
Synonyms:   Deacetylasperuloside
Molecular Formula:   C16H20O10
Standard InCHIKey:  BDLDISNCZVBVKG-YYFGDFGFSA-N
Standard InCHI:  InChI=1S/C16H20O10/c17-2-5-1-7-10-6(14(22)24-7)4-23-15(9(5)10)26-16-13(21)12(20)11(19)8(3-18)25-16/h1,4,7-13,15-21H,2-3H2/t7-,8+,9+,10-,11+,12-,13+,15-,16-/m0/s1
Canonical SMILES:  OC[C@H]1O[C@@H](O[C@@H]2OC=C3[C@@H]4[C@H]2C(=C[C@@H]4OC3=O)CO)[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
NPO4323 Morinda citrifolia Species Rubiaceae Eukaryota fruit PMID[15844957]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified IC50 > 30000 nM 20688519
NPT2 Others Unspecified IC50 > 30000 nM 18611050
NPT1 Others Radical scavenging activity IC50 > 30000 nM DrugMatrix in vivo data: Hematology

  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 NPC250545 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
0.9789 High Similarity NPC261117
0.9789 High Similarity NPC310804
0.9684 High Similarity NPC28304
0.9684 High Similarity NPC298255
0.9588 High Similarity NPC86095
0.9579 High Similarity NPC22149
0.9579 High Similarity NPC255677
0.9579 High Similarity NPC306344
0.9468 High Similarity NPC241911
0.9286 High Similarity NPC267869
0.9286 High Similarity NPC197541
0.9286 High Similarity NPC118761
0.9286 High Similarity NPC284929
0.9286 High Similarity NPC234304
0.9184 High Similarity NPC222062
0.899 High Similarity NPC13171
0.899 High Similarity NPC195510
0.875 High Similarity NPC61201
0.8641 High Similarity NPC474285
0.8641 High Similarity NPC254538
0.8542 High Similarity NPC6414
0.8542 High Similarity NPC303451
0.8421 Intermediate Similarity NPC142583
0.8384 Intermediate Similarity NPC170204
0.8351 Intermediate Similarity NPC117596
0.8351 Intermediate Similarity NPC307699
0.83 Intermediate Similarity NPC306041
0.8265 Intermediate Similarity NPC472126
0.8265 Intermediate Similarity NPC472124
0.8265 Intermediate Similarity NPC472125
0.82 Intermediate Similarity NPC469543
0.82 Intermediate Similarity NPC101051
0.8173 Intermediate Similarity NPC475928
0.8163 Intermediate Similarity NPC120021
0.8163 Intermediate Similarity NPC231710
0.8163 Intermediate Similarity NPC470573
0.8163 Intermediate Similarity NPC65665
0.8163 Intermediate Similarity NPC216826
0.8163 Intermediate Similarity NPC270908
0.8155 Intermediate Similarity NPC20673
0.8119 Intermediate Similarity NPC161293
0.8105 Intermediate Similarity NPC136699
0.8105 Intermediate Similarity NPC220167
0.8081 Intermediate Similarity NPC9447
0.8077 Intermediate Similarity NPC471599
0.8077 Intermediate Similarity NPC106668
0.8058 Intermediate Similarity NPC244878
0.8058 Intermediate Similarity NPC473146
0.8019 Intermediate Similarity NPC170432
0.8 Intermediate Similarity NPC188717
0.8 Intermediate Similarity NPC211455
0.8 Intermediate Similarity NPC280390
0.8 Intermediate Similarity NPC27687
0.7981 Intermediate Similarity NPC219038
0.7961 Intermediate Similarity NPC151093
0.7944 Intermediate Similarity NPC148270
0.7944 Intermediate Similarity NPC80338
0.7944 Intermediate Similarity NPC197813
0.7941 Intermediate Similarity NPC54731
0.7905 Intermediate Similarity NPC4899
0.7905 Intermediate Similarity NPC474730
0.7905 Intermediate Similarity NPC80144
0.7905 Intermediate Similarity NPC177013
0.7905 Intermediate Similarity NPC35185
0.787 Intermediate Similarity NPC110701
0.785 Intermediate Similarity NPC127235
0.7835 Intermediate Similarity NPC470658
0.783 Intermediate Similarity NPC37240
0.781 Intermediate Similarity NPC287539
0.781 Intermediate Similarity NPC4637
0.781 Intermediate Similarity NPC3488
0.781 Intermediate Similarity NPC98859
0.7788 Intermediate Similarity NPC249171
0.7788 Intermediate Similarity NPC472015
0.7788 Intermediate Similarity NPC49833
0.7778 Intermediate Similarity NPC137368
0.7732 Intermediate Similarity NPC212363
0.7727 Intermediate Similarity NPC193741
0.7723 Intermediate Similarity NPC472197
0.7706 Intermediate Similarity NPC475960
0.77 Intermediate Similarity NPC104129
0.77 Intermediate Similarity NPC249408
0.7692 Intermediate Similarity NPC472290
0.7653 Intermediate Similarity NPC470124
0.7647 Intermediate Similarity NPC472196
0.7647 Intermediate Similarity NPC472195
0.7647 Intermediate Similarity NPC320552
0.7647 Intermediate Similarity NPC238090
0.7642 Intermediate Similarity NPC67296
0.7624 Intermediate Similarity NPC327253
0.7619 Intermediate Similarity NPC473307
0.7593 Intermediate Similarity NPC474917
0.7589 Intermediate Similarity NPC475924
0.7589 Intermediate Similarity NPC475851
0.7573 Intermediate Similarity NPC63897
0.7573 Intermediate Similarity NPC475927
0.7573 Intermediate Similarity NPC475832
0.7573 Intermediate Similarity NPC159698
0.757 Intermediate Similarity NPC86077
0.7551 Intermediate Similarity NPC475035
0.7551 Intermediate Similarity NPC266718
0.7549 Intermediate Similarity NPC473321
0.7549 Intermediate Similarity NPC477749
0.7547 Intermediate Similarity NPC469402
0.7544 Intermediate Similarity NPC277583
0.7524 Intermediate Similarity NPC304445
0.7524 Intermediate Similarity NPC236580
0.7524 Intermediate Similarity NPC153559
0.7523 Intermediate Similarity NPC153095
0.7523 Intermediate Similarity NPC223450
0.7523 Intermediate Similarity NPC243998
0.7521 Intermediate Similarity NPC470829
0.7521 Intermediate Similarity NPC473228
0.75 Intermediate Similarity NPC473148
0.75 Intermediate Similarity NPC291709
0.75 Intermediate Similarity NPC475037
0.75 Intermediate Similarity NPC241407
0.75 Intermediate Similarity NPC36954
0.7476 Intermediate Similarity NPC475912
0.7475 Intermediate Similarity NPC21469
0.7453 Intermediate Similarity NPC187268
0.7453 Intermediate Similarity NPC307517
0.7453 Intermediate Similarity NPC124181
0.7453 Intermediate Similarity NPC61630
0.7453 Intermediate Similarity NPC169468
0.7453 Intermediate Similarity NPC81483
0.7453 Intermediate Similarity NPC37866
0.7451 Intermediate Similarity NPC473619
0.7451 Intermediate Similarity NPC474232
0.7451 Intermediate Similarity NPC118078
0.7431 Intermediate Similarity NPC307846
0.7431 Intermediate Similarity NPC305157
0.7429 Intermediate Similarity NPC256230
0.7429 Intermediate Similarity NPC474297
0.7426 Intermediate Similarity NPC473715
0.7414 Intermediate Similarity NPC475309
0.7407 Intermediate Similarity NPC304163
0.7407 Intermediate Similarity NPC201191
0.7404 Intermediate Similarity NPC2003
0.7404 Intermediate Similarity NPC71589
0.7404 Intermediate Similarity NPC256368
0.7404 Intermediate Similarity NPC25701
0.7387 Intermediate Similarity NPC392
0.7387 Intermediate Similarity NPC177524
0.7387 Intermediate Similarity NPC219900
0.7379 Intermediate Similarity NPC472199
0.7368 Intermediate Similarity NPC293658
0.7368 Intermediate Similarity NPC264153
0.7368 Intermediate Similarity NPC474410
0.7358 Intermediate Similarity NPC474194
0.7358 Intermediate Similarity NPC476612
0.7358 Intermediate Similarity NPC476613
0.7353 Intermediate Similarity NPC477748
0.735 Intermediate Similarity NPC474179
0.735 Intermediate Similarity NPC475834
0.7333 Intermediate Similarity NPC471142
0.7333 Intermediate Similarity NPC14961
0.7333 Intermediate Similarity NPC270013
0.7315 Intermediate Similarity NPC476611
0.7315 Intermediate Similarity NPC473332
0.7308 Intermediate Similarity NPC288240
0.7308 Intermediate Similarity NPC179746
0.7308 Intermediate Similarity NPC81419
0.7308 Intermediate Similarity NPC476300
0.7308 Intermediate Similarity NPC295204
0.7308 Intermediate Similarity NPC320089
0.7308 Intermediate Similarity NPC162205
0.7308 Intermediate Similarity NPC273579
0.73 Intermediate Similarity NPC475034
0.729 Intermediate Similarity NPC203627
0.729 Intermediate Similarity NPC40182
0.729 Intermediate Similarity NPC198422
0.729 Intermediate Similarity NPC90819
0.7282 Intermediate Similarity NPC473904
0.7282 Intermediate Similarity NPC80875
0.7282 Intermediate Similarity NPC202886
0.7273 Intermediate Similarity NPC100487
0.7265 Intermediate Similarity NPC475913
0.7265 Intermediate Similarity NPC13710
0.7264 Intermediate Similarity NPC476315
0.7264 Intermediate Similarity NPC477921
0.7257 Intermediate Similarity NPC235014
0.7255 Intermediate Similarity NPC470137
0.7238 Intermediate Similarity NPC470010
0.7238 Intermediate Similarity NPC262133
0.7238 Intermediate Similarity NPC474035
0.7238 Intermediate Similarity NPC81386
0.7238 Intermediate Similarity NPC323008
0.7238 Intermediate Similarity NPC470013
0.7238 Intermediate Similarity NPC198853
0.7238 Intermediate Similarity NPC294293
0.7238 Intermediate Similarity NPC477131
0.7238 Intermediate Similarity NPC472198
0.7228 Intermediate Similarity NPC278283
0.7227 Intermediate Similarity NPC170880
0.7212 Intermediate Similarity NPC184463
0.7212 Intermediate Similarity NPC208886
0.7212 Intermediate Similarity NPC294643
0.7212 Intermediate Similarity NPC473150
0.7212 Intermediate Similarity NPC470373

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC250545 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
0.7387 Intermediate Similarity NPD6686 Approved
0.7227 Intermediate Similarity NPD8513 Phase 3
0.7193 Intermediate Similarity NPD8413 Clinical (unspecified phase)
0.713 Intermediate Similarity NPD8029 Clinical (unspecified phase)
0.7115 Intermediate Similarity NPD6698 Approved
0.7115 Intermediate Similarity NPD46 Approved
0.7083 Intermediate Similarity NPD8517 Approved
0.7083 Intermediate Similarity NPD8515 Approved
0.7083 Intermediate Similarity NPD8516 Approved
0.6991 Remote Similarity NPD7899 Clinical (unspecified phase)
0.6893 Remote Similarity NPD4249 Approved
0.6855 Remote Similarity NPD7507 Approved
0.6827 Remote Similarity NPD4251 Approved
0.6827 Remote Similarity NPD4250 Approved
0.6803 Remote Similarity NPD7503 Approved
0.6695 Remote Similarity NPD6053 Discontinued
0.6693 Remote Similarity NPD7319 Approved
0.6667 Remote Similarity NPD6371 Approved
0.6602 Remote Similarity NPD6110 Phase 1
0.6574 Remote Similarity NPD7983 Approved
0.6557 Remote Similarity NPD7327 Approved
0.6557 Remote Similarity NPD7328 Approved
0.6542 Remote Similarity NPD1695 Approved
0.6535 Remote Similarity NPD8074 Phase 3
0.6532 Remote Similarity NPD8033 Approved
0.6518 Remote Similarity NPD4225 Approved
0.6504 Remote Similarity NPD7516 Approved
0.6481 Remote Similarity NPD7838 Discovery
0.6452 Remote Similarity NPD8377 Approved
0.6452 Remote Similarity NPD8294 Approved
0.6442 Remote Similarity NPD7154 Phase 3
0.6429 Remote Similarity NPD7829 Approved
0.6429 Remote Similarity NPD7830 Approved
0.641 Remote Similarity NPD6412 Phase 2
0.64 Remote Similarity NPD8380 Approved
0.64 Remote Similarity NPD8379 Approved
0.64 Remote Similarity NPD8378 Approved
0.64 Remote Similarity NPD8296 Approved
0.64 Remote Similarity NPD8335 Approved
0.6396 Remote Similarity NPD1698 Clinical (unspecified phase)
0.6381 Remote Similarity NPD6400 Clinical (unspecified phase)
0.6321 Remote Similarity NPD1733 Clinical (unspecified phase)
0.6306 Remote Similarity NPD5282 Discontinued
0.6299 Remote Similarity NPD7642 Approved
0.629 Remote Similarity NPD7641 Discontinued
0.6286 Remote Similarity NPD5362 Discontinued
0.623 Remote Similarity NPD8133 Approved
0.621 Remote Similarity NPD7115 Discovery
0.6202 Remote Similarity NPD8451 Approved
0.6195 Remote Similarity NPD7839 Suspended
0.6168 Remote Similarity NPD6082 Clinical (unspecified phase)
0.6154 Remote Similarity NPD8448 Approved
0.6154 Remote Similarity NPD5790 Clinical (unspecified phase)
0.6142 Remote Similarity NPD8444 Approved
0.6126 Remote Similarity NPD7637 Suspended
0.6124 Remote Similarity NPD8341 Approved
0.6124 Remote Similarity NPD8342 Approved
0.6124 Remote Similarity NPD8299 Approved
0.6124 Remote Similarity NPD8340 Approved
0.6121 Remote Similarity NPD5344 Discontinued
0.6107 Remote Similarity NPD7736 Approved
0.6103 Remote Similarity NPD7966 Clinical (unspecified phase)
0.6094 Remote Similarity NPD6370 Approved
0.608 Remote Similarity NPD8137 Clinical (unspecified phase)
0.6071 Remote Similarity NPD5779 Approved
0.6071 Remote Similarity NPD5778 Approved
0.6047 Remote Similarity NPD8328 Phase 3
0.6036 Remote Similarity NPD5785 Approved
0.6034 Remote Similarity NPD7640 Approved
0.6034 Remote Similarity NPD7639 Approved
0.6033 Remote Similarity NPD8132 Clinical (unspecified phase)
0.6031 Remote Similarity NPD8293 Discontinued
0.6015 Remote Similarity NPD8392 Approved
0.6015 Remote Similarity NPD8390 Approved
0.6015 Remote Similarity NPD8391 Approved
0.6 Remote Similarity NPD7492 Approved
0.5969 Remote Similarity NPD8080 Discontinued
0.5962 Remote Similarity NPD4268 Approved
0.5962 Remote Similarity NPD4271 Approved
0.5954 Remote Similarity NPD6616 Approved
0.5952 Remote Similarity NPD8295 Clinical (unspecified phase)
0.5948 Remote Similarity NPD7638 Approved
0.5943 Remote Similarity NPD4790 Discontinued
0.5938 Remote Similarity NPD6054 Approved
0.5935 Remote Similarity NPD2204 Approved
0.5909 Remote Similarity NPD7078 Approved
0.5891 Remote Similarity NPD8274 Clinical (unspecified phase)
0.5891 Remote Similarity NPD6016 Approved
0.5891 Remote Similarity NPD6015 Approved
0.5882 Remote Similarity NPD1407 Approved
0.5872 Remote Similarity NPD5363 Approved
0.5865 Remote Similarity NPD8336 Approved
0.5865 Remote Similarity NPD8337 Approved
0.5852 Remote Similarity NPD7260 Phase 2
0.5849 Remote Similarity NPD4820 Approved
0.5849 Remote Similarity NPD4821 Approved
0.5849 Remote Similarity NPD4819 Approved
0.5849 Remote Similarity NPD4252 Approved
0.5849 Remote Similarity NPD4822 Approved
0.5846 Remote Similarity NPD5988 Approved
0.5833 Remote Similarity NPD5332 Approved
0.5833 Remote Similarity NPD5331 Approved
0.5827 Remote Similarity NPD6009 Approved
0.5818 Remote Similarity NPD5786 Approved
0.5814 Remote Similarity NPD6319 Approved
0.5814 Remote Similarity NPD6059 Approved
0.581 Remote Similarity NPD5784 Clinical (unspecified phase)
0.5809 Remote Similarity NPD6845 Suspended
0.5772 Remote Similarity NPD4061 Clinical (unspecified phase)
0.5763 Remote Similarity NPD6648 Approved
0.576 Remote Similarity NPD6882 Approved
0.5758 Remote Similarity NPD898 Approved
0.5758 Remote Similarity NPD897 Approved
0.5758 Remote Similarity NPD896 Approved
0.5741 Remote Similarity NPD4270 Approved
0.5741 Remote Similarity NPD6435 Approved
0.5741 Remote Similarity NPD4269 Approved
0.5726 Remote Similarity NPD5955 Clinical (unspecified phase)
0.5714 Remote Similarity NPD4632 Approved
0.5693 Remote Similarity NPD8338 Approved
0.5664 Remote Similarity NPD6101 Approved
0.5664 Remote Similarity NPD5764 Clinical (unspecified phase)
0.5662 Remote Similarity NPD6007 Clinical (unspecified phase)
0.5656 Remote Similarity NPD6008 Approved
0.5652 Remote Similarity NPD6399 Phase 3
0.5649 Remote Similarity NPD8268 Approved
0.5649 Remote Similarity NPD8269 Approved
0.5649 Remote Similarity NPD8266 Approved
0.5649 Remote Similarity NPD8267 Approved
0.5635 Remote Similarity NPD8297 Approved
0.5625 Remote Similarity NPD7524 Approved
0.56 Remote Similarity NPD4247 Clinical (unspecified phase)
0.56 Remote Similarity NPD6421 Discontinued

Structure

External Identifiers

PubChem CID   44593378
ChEMBL   CHEMBL462113
ZINC  

Physicochemical Properties

Molecular Weight:  372.11
ALogP:  -3.1363
MLogP:  2.12
XLogP:  -2.33
# Rotatable Bonds:  9
Polar Surface Area:  155.14
# H-Bond Aceptor:  10
# H-Bond Donor:  5
# Rings:  4
# Heavy Atoms:  26

Download Data

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Structure MOL file  
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