Natural Product: NPC471879

Natural Product ID:  NPC471879
Common Name:   (2R,3R,4S,5S,6R)-2-[2-[(1R,2S,4S)-2-Hydroxy-1,4-Bis(Hydroxymethyl)Cyclohexyl]Ethoxy]-6-(Hydroxymethyl)Oxane-3,4,5-Triol
IUPAC Name:   (2R,3R,4S,5S,6R)-2-[2-[(1R,2S,4S)-2-hydroxy-1,4-bis(hydroxymethyl)cyclohexyl]ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Synonyms:  
Molecular Formula:   C16H30O9
Standard InCHIKey:  HFRGFNKHWRASCS-LZXKGRQDSA-N
Standard InCHI:  InChI=1S/C16H30O9/c17-6-9-1-2-16(8-19,11(20)5-9)3-4-24-15-14(23)13(22)12(21)10(7-18)25-15/h9-15,17-23H,1-8H2/t9-,10+,11-,12+,13-,14+,15+,16+/m0/s1
Canonical SMILES:  OC[C@H]1CC[C@]([C@H](C1)O)(CO)CCO[C@@H]1O[C@H](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
NPO9348 Cananga odorata Species Annonaceae Eukaryota Flower buds Thailand PMID[24601675]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified Inhibition = 17.9 % PubChem BioAssay data set
NPT2 Others Unspecified Activity > 80.3 % 12502308
NPT2 Others Unspecified Inhibition = 16.1 % 18715034
NPT2 Others Unspecified Inhibition = -9.4 % 18479163
NPT2 Others Unspecified Inhibition = -2.5 % 25559759
NPT2 Others Unspecified Inhibition = 15.3 % 19805556

  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 NPC471879 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
0.9 High Similarity NPC166250
0.8767 High Similarity NPC272841
0.8767 High Similarity NPC177343
0.8732 High Similarity NPC308489
0.8442 Intermediate Similarity NPC241959
0.8406 Intermediate Similarity NPC179823
0.8406 Intermediate Similarity NPC477758
0.8406 Intermediate Similarity NPC477754
0.8406 Intermediate Similarity NPC477761
0.8406 Intermediate Similarity NPC477760
0.8406 Intermediate Similarity NPC477759
0.8261 Intermediate Similarity NPC477756
0.8261 Intermediate Similarity NPC477752
0.8261 Intermediate Similarity NPC477751
0.8261 Intermediate Similarity NPC477764
0.8125 Intermediate Similarity NPC268633
0.8025 Intermediate Similarity NPC472396
0.8025 Intermediate Similarity NPC43912
0.8025 Intermediate Similarity NPC140446
0.8 Intermediate Similarity NPC290612
0.7927 Intermediate Similarity NPC281004
0.7901 Intermediate Similarity NPC107603
0.7901 Intermediate Similarity NPC471411
0.7901 Intermediate Similarity NPC471410
0.7875 Intermediate Similarity NPC474156
0.7831 Intermediate Similarity NPC102725
0.7831 Intermediate Similarity NPC131466
0.7831 Intermediate Similarity NPC473472
0.7831 Intermediate Similarity NPC82955
0.7821 Intermediate Similarity NPC186588
0.7763 Intermediate Similarity NPC279575
0.7763 Intermediate Similarity NPC107963
0.7738 Intermediate Similarity NPC65550
0.7738 Intermediate Similarity NPC473542
0.7738 Intermediate Similarity NPC223143
0.7738 Intermediate Similarity NPC279329
0.7733 Intermediate Similarity NPC200167
0.7733 Intermediate Similarity NPC53868
0.7733 Intermediate Similarity NPC209666
0.7733 Intermediate Similarity NPC31046
0.7662 Intermediate Similarity NPC188793
0.7654 Intermediate Similarity NPC166279
0.7654 Intermediate Similarity NPC18953
0.7647 Intermediate Similarity NPC204881
0.7647 Intermediate Similarity NPC473637
0.7647 Intermediate Similarity NPC473830
0.7647 Intermediate Similarity NPC36372
0.7647 Intermediate Similarity NPC229801
0.7647 Intermediate Similarity NPC293609
0.7647 Intermediate Similarity NPC149966
0.7647 Intermediate Similarity NPC476668
0.7647 Intermediate Similarity NPC210759
0.7647 Intermediate Similarity NPC5632
0.7647 Intermediate Similarity NPC307167
0.7619 Intermediate Similarity NPC20822
0.7558 Intermediate Similarity NPC311246
0.7558 Intermediate Similarity NPC149400
0.7558 Intermediate Similarity NPC476669
0.7558 Intermediate Similarity NPC88962
0.7558 Intermediate Similarity NPC277774
0.7558 Intermediate Similarity NPC473726
0.7558 Intermediate Similarity NPC323231
0.7558 Intermediate Similarity NPC18724
0.7558 Intermediate Similarity NPC470623
0.7558 Intermediate Similarity NPC224003
0.7558 Intermediate Similarity NPC172838
0.7558 Intermediate Similarity NPC137004
0.7558 Intermediate Similarity NPC171741
0.7558 Intermediate Similarity NPC144790
0.7558 Intermediate Similarity NPC167644
0.7536 Intermediate Similarity NPC477757
0.7536 Intermediate Similarity NPC477763
0.7536 Intermediate Similarity NPC477755
0.7536 Intermediate Similarity NPC477750
0.7536 Intermediate Similarity NPC477762
0.7536 Intermediate Similarity NPC477753
0.7529 Intermediate Similarity NPC474249
0.7529 Intermediate Similarity NPC261990
0.75 Intermediate Similarity NPC470872
0.75 Intermediate Similarity NPC16090
0.75 Intermediate Similarity NPC138273
0.7471 Intermediate Similarity NPC305418
0.7471 Intermediate Similarity NPC151214
0.7471 Intermediate Similarity NPC131693
0.7471 Intermediate Similarity NPC113500
0.7471 Intermediate Similarity NPC174024
0.7471 Intermediate Similarity NPC179859
0.7471 Intermediate Similarity NPC471373
0.7471 Intermediate Similarity NPC473774
0.7471 Intermediate Similarity NPC45959
0.7471 Intermediate Similarity NPC252253
0.7471 Intermediate Similarity NPC309866
0.7471 Intermediate Similarity NPC175
0.7471 Intermediate Similarity NPC267238
0.7471 Intermediate Similarity NPC475325
0.7471 Intermediate Similarity NPC3538
0.7471 Intermediate Similarity NPC24960
0.7471 Intermediate Similarity NPC291547
0.7471 Intermediate Similarity NPC475436
0.7471 Intermediate Similarity NPC473851
0.7471 Intermediate Similarity NPC77717
0.7471 Intermediate Similarity NPC473503
0.7471 Intermediate Similarity NPC477224
0.7471 Intermediate Similarity NPC312678
0.7471 Intermediate Similarity NPC253611
0.7471 Intermediate Similarity NPC253268
0.7471 Intermediate Similarity NPC148593
0.7471 Intermediate Similarity NPC191915
0.7468 Intermediate Similarity NPC170595
0.7463 Intermediate Similarity NPC148424
0.7403 Intermediate Similarity NPC472950
0.7403 Intermediate Similarity NPC472952
0.7386 Intermediate Similarity NPC477494
0.7386 Intermediate Similarity NPC94582
0.7386 Intermediate Similarity NPC473067
0.7386 Intermediate Similarity NPC57964
0.7386 Intermediate Similarity NPC471429
0.7386 Intermediate Similarity NPC473064
0.7386 Intermediate Similarity NPC473065
0.7386 Intermediate Similarity NPC471424
0.7386 Intermediate Similarity NPC205129
0.7386 Intermediate Similarity NPC92196
0.7386 Intermediate Similarity NPC189575
0.7386 Intermediate Similarity NPC469710
0.7386 Intermediate Similarity NPC106701
0.7386 Intermediate Similarity NPC471425
0.7381 Intermediate Similarity NPC110365
0.7381 Intermediate Similarity NPC62202
0.7381 Intermediate Similarity NPC213658
0.7381 Intermediate Similarity NPC45833
0.7368 Intermediate Similarity NPC470660
0.7368 Intermediate Similarity NPC470659
0.7356 Intermediate Similarity NPC477451
0.7356 Intermediate Similarity NPC177834
0.7356 Intermediate Similarity NPC325828
0.7356 Intermediate Similarity NPC477547
0.7356 Intermediate Similarity NPC141769
0.7356 Intermediate Similarity NPC297348
0.7356 Intermediate Similarity NPC48339
0.7356 Intermediate Similarity NPC234352
0.7356 Intermediate Similarity NPC250393
0.7356 Intermediate Similarity NPC249204
0.7356 Intermediate Similarity NPC475307
0.7353 Intermediate Similarity NPC472025
0.7349 Intermediate Similarity NPC235402
0.7342 Intermediate Similarity NPC477577
0.7333 Intermediate Similarity NPC5209
0.7333 Intermediate Similarity NPC51956
0.7333 Intermediate Similarity NPC29005
0.7317 Intermediate Similarity NPC213737
0.7317 Intermediate Similarity NPC475820
0.7317 Intermediate Similarity NPC474346
0.7317 Intermediate Similarity NPC474284
0.7317 Intermediate Similarity NPC474253
0.7303 Intermediate Similarity NPC203434
0.7303 Intermediate Similarity NPC237071
0.7303 Intermediate Similarity NPC90583
0.7303 Intermediate Similarity NPC142264
0.7303 Intermediate Similarity NPC121453
0.7303 Intermediate Similarity NPC473287
0.7303 Intermediate Similarity NPC304011
0.7303 Intermediate Similarity NPC296936
0.7303 Intermediate Similarity NPC238796
0.7303 Intermediate Similarity NPC472989
0.7303 Intermediate Similarity NPC476510
0.7303 Intermediate Similarity NPC252056
0.7303 Intermediate Similarity NPC139271
0.7286 Intermediate Similarity NPC472026
0.7284 Intermediate Similarity NPC470156
0.7284 Intermediate Similarity NPC216941
0.7273 Intermediate Similarity NPC89145
0.7273 Intermediate Similarity NPC242073
0.7273 Intermediate Similarity NPC305160
0.7273 Intermediate Similarity NPC165198
0.7273 Intermediate Similarity NPC72817
0.7273 Intermediate Similarity NPC291203
0.7273 Intermediate Similarity NPC269166
0.7273 Intermediate Similarity NPC157514
0.7273 Intermediate Similarity NPC67660
0.7273 Intermediate Similarity NPC471464
0.7273 Intermediate Similarity NPC222731
0.7273 Intermediate Similarity NPC145112
0.7273 Intermediate Similarity NPC30687
0.7273 Intermediate Similarity NPC294686
0.7273 Intermediate Similarity NPC217205
0.7273 Intermediate Similarity NPC477927
0.7273 Intermediate Similarity NPC264101
0.7273 Intermediate Similarity NPC107914
0.7273 Intermediate Similarity NPC58629
0.7273 Intermediate Similarity NPC470151
0.7273 Intermediate Similarity NPC246558
0.7262 Intermediate Similarity NPC471240
0.7241 Intermediate Similarity NPC289361
0.7241 Intermediate Similarity NPC59006
0.7231 Intermediate Similarity NPC307022
0.7231 Intermediate Similarity NPC326533
0.7222 Intermediate Similarity NPC233649
0.7222 Intermediate Similarity NPC476112
0.7222 Intermediate Similarity NPC475207
0.7222 Intermediate Similarity NPC477222

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC471879 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
0.7808 Intermediate Similarity NPD7532 Clinical (unspecified phase)
0.7733 Intermediate Similarity NPD1811 Approved
0.7733 Intermediate Similarity NPD1810 Approved
0.7465 Intermediate Similarity NPD371 Approved
0.7356 Intermediate Similarity NPD8171 Discontinued
0.7333 Intermediate Similarity NPD2686 Approved
0.7333 Intermediate Similarity NPD2687 Approved
0.7333 Intermediate Similarity NPD2254 Approved
0.7273 Intermediate Similarity NPD893 Approved
0.7273 Intermediate Similarity NPD891 Phase 3
0.7273 Intermediate Similarity NPD892 Phase 3
0.7273 Intermediate Similarity NPD888 Phase 3
0.7273 Intermediate Similarity NPD890 Clinical (unspecified phase)
0.7231 Intermediate Similarity NPD904 Phase 3
0.7231 Intermediate Similarity NPD905 Approved
0.7121 Intermediate Similarity NPD2269 Approved
0.7108 Intermediate Similarity NPD3670 Clinical (unspecified phase)
0.7108 Intermediate Similarity NPD3669 Approved
0.7015 Intermediate Similarity NPD887 Approved
0.7015 Intermediate Similarity NPD889 Approved
0.7015 Intermediate Similarity NPD895 Approved
0.7015 Intermediate Similarity NPD894 Approved
0.6806 Remote Similarity NPD6123 Approved
0.6747 Remote Similarity NPD6928 Phase 2
0.6714 Remote Similarity NPD2267 Suspended
0.6598 Remote Similarity NPD8170 Clinical (unspecified phase)
0.65 Remote Similarity NPD8132 Clinical (unspecified phase)
0.6462 Remote Similarity NPD9000 Phase 3
0.6462 Remote Similarity NPD8998 Phase 2
0.6462 Remote Similarity NPD8997 Approved
0.6462 Remote Similarity NPD8993 Phase 1
0.6462 Remote Similarity NPD8999 Phase 3
0.6329 Remote Similarity NPD4267 Clinical (unspecified phase)
0.6279 Remote Similarity NPD1779 Approved
0.6279 Remote Similarity NPD1780 Approved
0.6269 Remote Similarity NPD8965 Approved
0.6269 Remote Similarity NPD8966 Approved
0.6197 Remote Similarity NPD7346 Approved
0.6184 Remote Similarity NPD847 Phase 1
0.6164 Remote Similarity NPD369 Approved
0.6139 Remote Similarity NPD6412 Phase 2
0.6119 Remote Similarity NPD384 Approved
0.6119 Remote Similarity NPD385 Approved
0.6095 Remote Similarity NPD8133 Approved
0.6078 Remote Similarity NPD6686 Approved
0.6075 Remote Similarity NPD8295 Clinical (unspecified phase)
0.6056 Remote Similarity NPD9036 Phase 3
0.6056 Remote Similarity NPD9035 Clinical (unspecified phase)
0.6019 Remote Similarity NPD7328 Approved
0.6019 Remote Similarity NPD7327 Approved
0.6 Remote Similarity NPD8788 Approved
0.5963 Remote Similarity NPD7516 Approved
0.5909 Remote Similarity NPD8377 Approved
0.5909 Remote Similarity NPD8294 Approved
0.5904 Remote Similarity NPD3181 Approved
0.59 Remote Similarity NPD8086 Approved
0.59 Remote Similarity NPD8082 Approved
0.59 Remote Similarity NPD8083 Approved
0.59 Remote Similarity NPD8084 Approved
0.59 Remote Similarity NPD8085 Approved
0.59 Remote Similarity NPD8139 Approved
0.59 Remote Similarity NPD8138 Approved
0.5875 Remote Similarity NPD897 Approved
0.5875 Remote Similarity NPD896 Approved
0.5875 Remote Similarity NPD898 Approved
0.5856 Remote Similarity NPD7503 Approved
0.5856 Remote Similarity NPD8380 Approved
0.5856 Remote Similarity NPD8378 Approved
0.5856 Remote Similarity NPD8296 Approved
0.5856 Remote Similarity NPD8379 Approved
0.5856 Remote Similarity NPD8033 Approved
0.5856 Remote Similarity NPD8335 Approved
0.5842 Remote Similarity NPD8275 Approved
0.5842 Remote Similarity NPD8276 Approved
0.5833 Remote Similarity NPD6940 Discontinued
0.5784 Remote Similarity NPD8081 Approved
0.5773 Remote Similarity NPD7991 Discontinued
0.5769 Remote Similarity NPD8174 Phase 2
0.5752 Remote Similarity NPD8328 Phase 3
0.5747 Remote Similarity NPD6115 Approved
0.5747 Remote Similarity NPD6118 Approved
0.5747 Remote Similarity NPD6114 Approved
0.5747 Remote Similarity NPD6697 Approved
0.5728 Remote Similarity NPD8393 Approved
0.5673 Remote Similarity NPD8307 Discontinued
0.5673 Remote Similarity NPD8140 Approved
0.5672 Remote Similarity NPD9006 Approved
0.5652 Remote Similarity NPD7507 Approved
0.5632 Remote Similarity NPD6116 Phase 1
0.5631 Remote Similarity NPD4056 Clinical (unspecified phase)
0.5631 Remote Similarity NPD4057 Clinical (unspecified phase)
0.5619 Remote Similarity NPD5345 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   90676292
ChEMBL   CHEMBL3262209
ZINC  

Physicochemical Properties

Molecular Weight:  366.19
ALogP:  -3.4504
MLogP:  2.23
XLogP:  -1.61
# Rotatable Bonds:  14
Polar Surface Area:  160.07
# H-Bond Aceptor:  9
# H-Bond Donor:  7
# Rings:  2
# Heavy Atoms:  25

Download Data

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Similar NPs/Drugs