Natural Product: NPC138273

Natural Product ID:  NPC138273
Common Name:   n.a.
IUPAC Name:   (2S,3R,4S,5S,6S)-6-[(2R,5R)-5-[(2S,5R)-5-[(2R,3R,4R,5S,6S,7S,9S)-9-[(1R,2R,3S)-1-hydroxy-2,3-dimethoxy-2-methylbutyl]-3,7-dimethoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-2-yl]oxolan-2-yl]oxolan-2-yl]-2,3,5-trimethyloxane-2,4-diol
Synonyms:  
Molecular Formula:   C36H64O12
Standard InCHIKey:  HRLMVMVJBWJIGC-OQRYYJOCSA-N
Standard InCHI:  InChI=1S/C36H64O12/c1-18-29(37)20(3)35(8,39)47-30(18)25-14-13-23(44-25)24-15-16-28(45-24)34(7)32(42-11)21(4)36(48-34)19(2)26(41-10)17-27(46-36)31(38)33(6,43-12)22(5)40-9/h18-32,37-39H,13-17H2,1-12H3/t18-,19-,20+,21+,22-,23+,24-,25+,26-,27-,28+,29-,30-,31+,32+,33-,34+,35-,36-/m0/s1
Canonical SMILES:  CO[C@H]([C@@]([C@@H]([C@@H]1C[C@H](OC)[C@@H]([C@]2(O1)O[C@]([C@@H]([C@H]2C)OC)(C)[C@H]1CC[C@H](O1)[C@H]1CC[C@@H](O1)[C@H]1O[C@](C)(O)[C@@H]([C@H]([C@@H]1C)O)C)C)O)(OC)C)C
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
NPO33553 Streptomyces sp. strain H668 Species Streptomycetaceae Bacteria PMID[19299148]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT6 Organism Plasmodium falciparum Plasmodium falciparum IC50 = 0.1 ug/ml 19299148

  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 NPC138273 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
0.8571 High Similarity NPC477760
0.8571 High Similarity NPC477758
0.8571 High Similarity NPC477754
0.8571 High Similarity NPC477759
0.8571 High Similarity NPC477761
0.8429 Intermediate Similarity NPC477756
0.8429 Intermediate Similarity NPC477751
0.8429 Intermediate Similarity NPC477764
0.8429 Intermediate Similarity NPC477752
0.8395 Intermediate Similarity NPC51662
0.8395 Intermediate Similarity NPC314364
0.7922 Intermediate Similarity NPC279575
0.7887 Intermediate Similarity NPC476702
0.7714 Intermediate Similarity NPC477753
0.7714 Intermediate Similarity NPC477763
0.7714 Intermediate Similarity NPC477755
0.7714 Intermediate Similarity NPC472026
0.7714 Intermediate Similarity NPC477757
0.7714 Intermediate Similarity NPC477750
0.7714 Intermediate Similarity NPC477762
0.7662 Intermediate Similarity NPC166250
0.7632 Intermediate Similarity NPC470173
0.7625 Intermediate Similarity NPC170595
0.7619 Intermediate Similarity NPC107603
0.7568 Intermediate Similarity NPC179823
0.7532 Intermediate Similarity NPC470660
0.7532 Intermediate Similarity NPC470659
0.75 Intermediate Similarity NPC471879
0.75 Intermediate Similarity NPC272841
0.7436 Intermediate Similarity NPC308489
0.7412 Intermediate Similarity NPC268633
0.7386 Intermediate Similarity NPC229801
0.7386 Intermediate Similarity NPC307167
0.7386 Intermediate Similarity NPC210759
0.7375 Intermediate Similarity NPC244002
0.7375 Intermediate Similarity NPC188793
0.7368 Intermediate Similarity NPC253123
0.7356 Intermediate Similarity NPC82955
0.7326 Intermediate Similarity NPC210658
0.7326 Intermediate Similarity NPC161928
0.7308 Intermediate Similarity NPC248427
0.7297 Intermediate Similarity NPC471760
0.7297 Intermediate Similarity NPC471761
0.7297 Intermediate Similarity NPC190418
0.7286 Intermediate Similarity NPC472025
0.7286 Intermediate Similarity NPC219040
0.7284 Intermediate Similarity NPC177343
0.725 Intermediate Similarity NPC107963
0.725 Intermediate Similarity NPC470176
0.7241 Intermediate Similarity NPC128475
0.7222 Intermediate Similarity NPC252253
0.7222 Intermediate Similarity NPC305418
0.7222 Intermediate Similarity NPC45959
0.7183 Intermediate Similarity NPC290179
0.7183 Intermediate Similarity NPC34877
0.7176 Intermediate Similarity NPC473791
0.7176 Intermediate Similarity NPC18953
0.7159 Intermediate Similarity NPC131466
0.7143 Intermediate Similarity NPC148424
0.7143 Intermediate Similarity NPC474399
0.7126 Intermediate Similarity NPC472396
0.7126 Intermediate Similarity NPC43912
0.7126 Intermediate Similarity NPC140446
0.7125 Intermediate Similarity NPC228411
0.7111 Intermediate Similarity NPC141769
0.7111 Intermediate Similarity NPC149400
0.7111 Intermediate Similarity NPC323231
0.7111 Intermediate Similarity NPC477451
0.7111 Intermediate Similarity NPC477547
0.7111 Intermediate Similarity NPC325828
0.7111 Intermediate Similarity NPC250393
0.7111 Intermediate Similarity NPC48339
0.7111 Intermediate Similarity NPC470623
0.7111 Intermediate Similarity NPC171741
0.7111 Intermediate Similarity NPC18724
0.7111 Intermediate Similarity NPC167644
0.7111 Intermediate Similarity NPC311246
0.7111 Intermediate Similarity NPC224003
0.7111 Intermediate Similarity NPC249204
0.7111 Intermediate Similarity NPC88962
0.7111 Intermediate Similarity NPC234352
0.7111 Intermediate Similarity NPC177834
0.7111 Intermediate Similarity NPC297348
0.7111 Intermediate Similarity NPC144790
0.7089 Intermediate Similarity NPC291228
0.7089 Intermediate Similarity NPC308096
0.7079 Intermediate Similarity NPC473542
0.7073 Intermediate Similarity NPC475616
0.7065 Intermediate Similarity NPC203434
0.7065 Intermediate Similarity NPC142264
0.7065 Intermediate Similarity NPC304011
0.7065 Intermediate Similarity NPC476510
0.7065 Intermediate Similarity NPC238796
0.7065 Intermediate Similarity NPC139271
0.7065 Intermediate Similarity NPC237071
0.7059 Intermediate Similarity NPC241959
0.7045 Intermediate Similarity NPC470872
0.7042 Intermediate Similarity NPC322148
0.7037 Intermediate Similarity NPC470174
0.7033 Intermediate Similarity NPC175
0.7033 Intermediate Similarity NPC312678
0.7033 Intermediate Similarity NPC294686
0.7033 Intermediate Similarity NPC253268
0.7033 Intermediate Similarity NPC148593
0.7033 Intermediate Similarity NPC475436
0.7033 Intermediate Similarity NPC473851
0.7033 Intermediate Similarity NPC291203
0.7033 Intermediate Similarity NPC131693
0.7033 Intermediate Similarity NPC291547
0.7033 Intermediate Similarity NPC473774
0.7033 Intermediate Similarity NPC471373
0.7033 Intermediate Similarity NPC24960
0.7033 Intermediate Similarity NPC267238
0.7033 Intermediate Similarity NPC477224
0.7033 Intermediate Similarity NPC217205
0.7033 Intermediate Similarity NPC77717
0.7033 Intermediate Similarity NPC253611
0.7033 Intermediate Similarity NPC179859
0.7033 Intermediate Similarity NPC264101
0.7033 Intermediate Similarity NPC222731
0.7033 Intermediate Similarity NPC113500
0.7033 Intermediate Similarity NPC174024
0.7033 Intermediate Similarity NPC3538
0.7033 Intermediate Similarity NPC471464
0.7024 Intermediate Similarity NPC216941
0.7013 Intermediate Similarity NPC67099
0.7011 Intermediate Similarity NPC471410
0.7011 Intermediate Similarity NPC470657
0.7011 Intermediate Similarity NPC471411
0.7 Intermediate Similarity NPC5632
0.7 Intermediate Similarity NPC149966
0.6989 Remote Similarity NPC274200
0.6989 Remote Similarity NPC477223
0.6989 Remote Similarity NPC233649
0.6989 Remote Similarity NPC470028
0.6989 Remote Similarity NPC477222
0.6977 Remote Similarity NPC474156
0.6966 Remote Similarity NPC20822
0.6962 Remote Similarity NPC185419
0.6962 Remote Similarity NPC184550
0.6957 Remote Similarity NPC475351
0.6957 Remote Similarity NPC106701
0.6957 Remote Similarity NPC107962
0.6957 Remote Similarity NPC6295
0.6957 Remote Similarity NPC189575
0.6957 Remote Similarity NPC107188
0.6957 Remote Similarity NPC205129
0.6957 Remote Similarity NPC19400
0.6957 Remote Similarity NPC471424
0.6957 Remote Similarity NPC473065
0.6957 Remote Similarity NPC473610
0.6957 Remote Similarity NPC473727
0.6957 Remote Similarity NPC206003
0.6957 Remote Similarity NPC211354
0.6957 Remote Similarity NPC473067
0.6957 Remote Similarity NPC473064
0.6957 Remote Similarity NPC471425
0.6957 Remote Similarity NPC471429
0.6951 Remote Similarity NPC474003
0.6947 Remote Similarity NPC477225
0.6941 Remote Similarity NPC475849
0.6932 Remote Similarity NPC45833
0.6932 Remote Similarity NPC62202
0.6932 Remote Similarity NPC213658
0.6932 Remote Similarity NPC31349
0.6932 Remote Similarity NPC110365
0.6923 Remote Similarity NPC182740
0.6923 Remote Similarity NPC122083
0.6923 Remote Similarity NPC256104
0.6923 Remote Similarity NPC211428
0.6923 Remote Similarity NPC211845
0.6923 Remote Similarity NPC475307
0.6915 Remote Similarity NPC292775
0.6914 Remote Similarity NPC472950
0.6914 Remote Similarity NPC472952
0.6897 Remote Similarity NPC290612
0.6897 Remote Similarity NPC235402
0.6889 Remote Similarity NPC279329
0.6889 Remote Similarity NPC65550
0.6882 Remote Similarity NPC97700
0.6882 Remote Similarity NPC132080
0.6882 Remote Similarity NPC121453
0.6882 Remote Similarity NPC30856
0.6882 Remote Similarity NPC475643
0.6882 Remote Similarity NPC184617
0.6882 Remote Similarity NPC128572
0.6882 Remote Similarity NPC116756
0.6882 Remote Similarity NPC287483
0.6882 Remote Similarity NPC475625
0.6882 Remote Similarity NPC84111
0.6882 Remote Similarity NPC470865
0.6882 Remote Similarity NPC103616
0.6882 Remote Similarity NPC98018
0.6882 Remote Similarity NPC195297
0.6882 Remote Similarity NPC470863
0.6882 Remote Similarity NPC284104
0.6882 Remote Similarity NPC473601
0.6882 Remote Similarity NPC160426
0.6882 Remote Similarity NPC470866
0.6882 Remote Similarity NPC232037

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC138273 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
0.7273 Intermediate Similarity NPD7532 Clinical (unspecified phase)
0.7143 Intermediate Similarity NPD2267 Suspended
0.7111 Intermediate Similarity NPD8171 Discontinued
0.679 Remote Similarity NPD1810 Approved
0.679 Remote Similarity NPD1811 Approved
0.6714 Remote Similarity NPD890 Clinical (unspecified phase)
0.6714 Remote Similarity NPD894 Approved
0.6714 Remote Similarity NPD888 Phase 3
0.6714 Remote Similarity NPD887 Approved
0.6714 Remote Similarity NPD891 Phase 3
0.6714 Remote Similarity NPD895 Approved
0.6714 Remote Similarity NPD892 Phase 3
0.6714 Remote Similarity NPD889 Approved
0.6714 Remote Similarity NPD893 Approved
0.6711 Remote Similarity NPD371 Approved
0.6571 Remote Similarity NPD2269 Approved
0.6533 Remote Similarity NPD6123 Approved
0.6512 Remote Similarity NPD6928 Phase 2
0.6429 Remote Similarity NPD905 Approved
0.6429 Remote Similarity NPD904 Phase 3
0.642 Remote Similarity NPD2686 Approved
0.642 Remote Similarity NPD2254 Approved
0.642 Remote Similarity NPD2687 Approved
0.64 Remote Similarity NPD8170 Clinical (unspecified phase)
0.6292 Remote Similarity NPD3669 Approved
0.6292 Remote Similarity NPD3670 Clinical (unspecified phase)
0.62 Remote Similarity NPD8138 Approved
0.62 Remote Similarity NPD8082 Approved
0.62 Remote Similarity NPD8085 Approved
0.62 Remote Similarity NPD8084 Approved
0.62 Remote Similarity NPD8086 Approved
0.62 Remote Similarity NPD8083 Approved
0.62 Remote Similarity NPD8139 Approved
0.6164 Remote Similarity NPD7346 Approved
0.6139 Remote Similarity NPD8275 Approved
0.6139 Remote Similarity NPD8276 Approved
0.6081 Remote Similarity NPD885 Approved
0.6081 Remote Similarity NPD884 Clinical (unspecified phase)
0.6078 Remote Similarity NPD8081 Approved
0.6078 Remote Similarity NPD4057 Clinical (unspecified phase)
0.6078 Remote Similarity NPD4056 Clinical (unspecified phase)
0.6038 Remote Similarity NPD8413 Clinical (unspecified phase)
0.6019 Remote Similarity NPD8393 Approved
0.5962 Remote Similarity NPD8307 Discontinued
0.5962 Remote Similarity NPD8140 Approved
0.5949 Remote Similarity NPD847 Phase 1
0.59 Remote Similarity NPD8029 Clinical (unspecified phase)
0.5882 Remote Similarity NPD9006 Approved
0.5875 Remote Similarity NPD1457 Discontinued
0.5875 Remote Similarity NPD7909 Approved
0.5849 Remote Similarity NPD8305 Approved
0.5849 Remote Similarity NPD8306 Approved
0.5841 Remote Similarity NPD8266 Approved
0.5841 Remote Similarity NPD8268 Approved
0.5841 Remote Similarity NPD8267 Approved
0.5841 Remote Similarity NPD8269 Approved
0.5794 Remote Similarity NPD8087 Discontinued
0.578 Remote Similarity NPD8133 Approved
0.5758 Remote Similarity NPD7991 Discontinued
0.5735 Remote Similarity NPD8957 Approved
0.5714 Remote Similarity NPD369 Approved
0.5714 Remote Similarity NPD8997 Approved
0.5714 Remote Similarity NPD4267 Clinical (unspecified phase)
0.5714 Remote Similarity NPD8998 Phase 2
0.5714 Remote Similarity NPD8999 Phase 3
0.5714 Remote Similarity NPD8993 Phase 1
0.5714 Remote Similarity NPD9000 Phase 3
0.5698 Remote Similarity NPD3181 Approved
0.5696 Remote Similarity NPD1145 Discontinued
0.5625 Remote Similarity NPD8137 Clinical (unspecified phase)
0.5614 Remote Similarity NPD8377 Approved
0.5614 Remote Similarity NPD8294 Approved
0.5607 Remote Similarity NPD8174 Phase 2
0.5607 Remote Similarity NPD6686 Approved

Structure

External Identifiers

PubChem CID   49799776
ChEMBL   CHEMBL1171271
ZINC  

Physicochemical Properties

Molecular Weight:  688.44
ALogP:  -3.3676
MLogP:  4.1
XLogP:  2.23
# Rotatable Bonds:  25
Polar Surface Area:  143.76
# H-Bond Aceptor:  12
# H-Bond Donor:  3
# Rings:  5
# Heavy Atoms:  48

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