Natural Product: NPC117137

Natural Product ID:  NPC117137
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C20H32O6
Standard InCHIKey:  VUMZHZYKXUYIHM-GLHQSWFFSA-N
Standard InCHI:  InChI=1S/C20H32O6/c1-16(2)15-12(26-15)13-18(4,24)10-6-5-9-14(22)19(10,8-17(9,3)23)7-11(21)20(13,16)25/h9-15,21-25H,5-8H2,1-4H3/t9-,10+,11-,12+,13+,14-,15+,17-,18-,19+,20-/m1/s1
Canonical SMILES:  O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](O)[C@]1([C@H]([C@]3(C)O)[C@H]3[C@@H](C1(C)C)O3)O)C[C@@]2(C)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
NPO25980 Rhododendron molle Species Ericaceae Eukaryota TM-MC*
NPO25980 Rhododendron molle Species Ericaceae Eukaryota TCMID*
NPO25878 Rhododendron japonicum Species Ericaceae 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 LD50 = 0.271 mg/kg 26599832
NPT32 Organism Mus musculus Mus musculus ID50 = 0.0469 mg/kg 26599832
NPT32 Organism Mus musculus Mus musculus Inhibition = 73.7 % 26599832
NPT32 Organism Mus musculus Mus musculus FC = 100 26599832

  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 NPC117137 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 NPC66766
0.9324 High Similarity NPC131584
0.9324 High Similarity NPC139765
0.9114 High Similarity NPC29342
0.9114 High Similarity NPC2572
0.9012 High Similarity NPC64862
0.8861 High Similarity NPC473257
0.8415 Intermediate Similarity NPC69953
0.8375 Intermediate Similarity NPC269333
0.8354 Intermediate Similarity NPC476233
0.8353 Intermediate Similarity NPC22376
0.8313 Intermediate Similarity NPC242016
0.8293 Intermediate Similarity NPC475388
0.8235 Intermediate Similarity NPC5943
0.8205 Intermediate Similarity NPC475458
0.8118 Intermediate Similarity NPC145245
0.8118 Intermediate Similarity NPC131365
0.8101 Intermediate Similarity NPC317242
0.8101 Intermediate Similarity NPC472950
0.8101 Intermediate Similarity NPC472952
0.809 Intermediate Similarity NPC39453
0.8049 Intermediate Similarity NPC16449
0.8023 Intermediate Similarity NPC472396
0.8 Intermediate Similarity NPC470145
0.8 Intermediate Similarity NPC163597
0.7927 Intermediate Similarity NPC477282
0.7927 Intermediate Similarity NPC287452
0.7927 Intermediate Similarity NPC81074
0.7901 Intermediate Similarity NPC474574
0.7901 Intermediate Similarity NPC133596
0.7901 Intermediate Similarity NPC105208
0.7901 Intermediate Similarity NPC185915
0.7901 Intermediate Similarity NPC128951
0.7901 Intermediate Similarity NPC302578
0.7901 Intermediate Similarity NPC477227
0.7901 Intermediate Similarity NPC192046
0.7901 Intermediate Similarity NPC11907
0.7901 Intermediate Similarity NPC64081
0.7882 Intermediate Similarity NPC474156
0.7867 Intermediate Similarity NPC165069
0.7848 Intermediate Similarity NPC153719
0.7848 Intermediate Similarity NPC470610
0.7831 Intermediate Similarity NPC474714
0.7816 Intermediate Similarity NPC210658
0.7816 Intermediate Similarity NPC161928
0.7805 Intermediate Similarity NPC67657
0.7805 Intermediate Similarity NPC18857
0.7805 Intermediate Similarity NPC471769
0.7791 Intermediate Similarity NPC266651
0.775 Intermediate Similarity NPC304499
0.775 Intermediate Similarity NPC48795
0.7733 Intermediate Similarity NPC199937
0.7727 Intermediate Similarity NPC128475
0.7722 Intermediate Similarity NPC187471
0.7722 Intermediate Similarity NPC1340
0.7722 Intermediate Similarity NPC252182
0.7722 Intermediate Similarity NPC470071
0.7701 Intermediate Similarity NPC471240
0.7692 Intermediate Similarity NPC30687
0.7674 Intermediate Similarity NPC320824
0.7667 Intermediate Similarity NPC473066
0.7667 Intermediate Similarity NPC59006
0.7654 Intermediate Similarity NPC231680
0.7654 Intermediate Similarity NPC196136
0.7654 Intermediate Similarity NPC270306
0.7654 Intermediate Similarity NPC243027
0.7654 Intermediate Similarity NPC158208
0.7654 Intermediate Similarity NPC91387
0.7647 Intermediate Similarity NPC470611
0.764 Intermediate Similarity NPC228059
0.7632 Intermediate Similarity NPC472946
0.7619 Intermediate Similarity NPC472943
0.7619 Intermediate Similarity NPC472951
0.7595 Intermediate Similarity NPC251201
0.7595 Intermediate Similarity NPC232925
0.7595 Intermediate Similarity NPC63588
0.759 Intermediate Similarity NPC147993
0.759 Intermediate Similarity NPC471045
0.7586 Intermediate Similarity NPC232044
0.7586 Intermediate Similarity NPC273290
0.7564 Intermediate Similarity NPC474756
0.7558 Intermediate Similarity NPC470070
0.7531 Intermediate Similarity NPC228994
0.7531 Intermediate Similarity NPC192501
0.7531 Intermediate Similarity NPC10476
0.75 Intermediate Similarity NPC157777
0.75 Intermediate Similarity NPC127283
0.75 Intermediate Similarity NPC155531
0.75 Intermediate Similarity NPC215968
0.75 Intermediate Similarity NPC131506
0.75 Intermediate Similarity NPC470424
0.75 Intermediate Similarity NPC8004
0.75 Intermediate Similarity NPC476176
0.75 Intermediate Similarity NPC175
0.7471 Intermediate Similarity NPC227260
0.747 Intermediate Similarity NPC188793
0.7468 Intermediate Similarity NPC477820
0.7468 Intermediate Similarity NPC66407
0.7468 Intermediate Similarity NPC107919
0.7444 Intermediate Similarity NPC20822
0.7442 Intermediate Similarity NPC60018
0.7442 Intermediate Similarity NPC296734
0.7442 Intermediate Similarity NPC202688
0.7442 Intermediate Similarity NPC154043
0.7436 Intermediate Similarity NPC63190
0.7419 Intermediate Similarity NPC473065
0.7419 Intermediate Similarity NPC473067
0.7419 Intermediate Similarity NPC473064
0.7391 Intermediate Similarity NPC182740
0.7391 Intermediate Similarity NPC211845
0.7391 Intermediate Similarity NPC122083
0.7391 Intermediate Similarity NPC167644
0.7391 Intermediate Similarity NPC256104
0.7391 Intermediate Similarity NPC311246
0.7386 Intermediate Similarity NPC290612
0.7363 Intermediate Similarity NPC279329
0.7363 Intermediate Similarity NPC473542
0.7356 Intermediate Similarity NPC477285
0.7356 Intermediate Similarity NPC478054
0.7356 Intermediate Similarity NPC111582
0.734 Intermediate Similarity NPC156377
0.734 Intermediate Similarity NPC142264
0.734 Intermediate Similarity NPC476510
0.7333 Intermediate Similarity NPC281004
0.7317 Intermediate Similarity NPC470151
0.7317 Intermediate Similarity NPC472944
0.7317 Intermediate Similarity NPC472945
0.7312 Intermediate Similarity NPC252253
0.7312 Intermediate Similarity NPC3538
0.7312 Intermediate Similarity NPC113500
0.7312 Intermediate Similarity NPC477224
0.7312 Intermediate Similarity NPC45959
0.7303 Intermediate Similarity NPC474448
0.7303 Intermediate Similarity NPC472745
0.7303 Intermediate Similarity NPC477283
0.7292 Intermediate Similarity NPC470030
0.7284 Intermediate Similarity NPC127094
0.7284 Intermediate Similarity NPC109457
0.7284 Intermediate Similarity NPC195530
0.7284 Intermediate Similarity NPC100586
0.7284 Intermediate Similarity NPC157422
0.7283 Intermediate Similarity NPC293609
0.7283 Intermediate Similarity NPC149966
0.7283 Intermediate Similarity NPC5632
0.7283 Intermediate Similarity NPC36372
0.7273 Intermediate Similarity NPC86238
0.7273 Intermediate Similarity NPC476702
0.7263 Intermediate Similarity NPC233649
0.7263 Intermediate Similarity NPC470028
0.7262 Intermediate Similarity NPC171658
0.7253 Intermediate Similarity NPC102725
0.7253 Intermediate Similarity NPC82955
0.7253 Intermediate Similarity NPC473472
0.725 Intermediate Similarity NPC241085
0.725 Intermediate Similarity NPC299948
0.725 Intermediate Similarity NPC470833
0.725 Intermediate Similarity NPC470830
0.7241 Intermediate Similarity NPC286719
0.7241 Intermediate Similarity NPC477286
0.7237 Intermediate Similarity NPC95804
0.7237 Intermediate Similarity NPC185547
0.7229 Intermediate Similarity NPC186851
0.7222 Intermediate Similarity NPC202937
0.7222 Intermediate Similarity NPC43912
0.7222 Intermediate Similarity NPC140446
0.7209 Intermediate Similarity NPC186588
0.7209 Intermediate Similarity NPC7479
0.7209 Intermediate Similarity NPC257296
0.7209 Intermediate Similarity NPC248944
0.7204 Intermediate Similarity NPC144790
0.7204 Intermediate Similarity NPC88962
0.7204 Intermediate Similarity NPC473726
0.7204 Intermediate Similarity NPC149400
0.7204 Intermediate Similarity NPC277774
0.72 Intermediate Similarity NPC475968
0.7195 Intermediate Similarity NPC473238
0.7195 Intermediate Similarity NPC472341
0.7179 Intermediate Similarity NPC243469
0.7179 Intermediate Similarity NPC190827
0.7179 Intermediate Similarity NPC475943
0.7176 Intermediate Similarity NPC177343
0.7174 Intermediate Similarity NPC470832
0.7174 Intermediate Similarity NPC65550
0.7174 Intermediate Similarity NPC223143
0.7162 Intermediate Similarity NPC150713
0.7162 Intermediate Similarity NPC119425
0.7162 Intermediate Similarity NPC29976
0.716 Intermediate Similarity NPC282454
0.716 Intermediate Similarity NPC192192
0.7158 Intermediate Similarity NPC139271
0.7158 Intermediate Similarity NPC304011
0.7158 Intermediate Similarity NPC116683
0.7143 Intermediate Similarity NPC477614
0.7143 Intermediate Similarity NPC136424
0.7143 Intermediate Similarity NPC473436
0.7143 Intermediate Similarity NPC249078
0.7143 Intermediate Similarity NPC236099
0.7143 Intermediate Similarity NPC209686
0.7143 Intermediate Similarity NPC226491
0.7143 Intermediate Similarity NPC107963

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC117137 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
0.7468 Intermediate Similarity NPD4267 Clinical (unspecified phase)
0.7209 Intermediate Similarity NPD6928 Phase 2
0.7021 Intermediate Similarity NPD8171 Discontinued
0.6747 Remote Similarity NPD4787 Phase 1
0.67 Remote Similarity NPD1700 Approved
0.6625 Remote Similarity NPD371 Approved
0.6404 Remote Similarity NPD6115 Approved
0.6404 Remote Similarity NPD6697 Approved
0.6404 Remote Similarity NPD6118 Approved
0.6404 Remote Similarity NPD6114 Approved
0.6346 Remote Similarity NPD8170 Clinical (unspecified phase)
0.6322 Remote Similarity NPD1811 Approved
0.6322 Remote Similarity NPD1810 Approved
0.6292 Remote Similarity NPD6116 Phase 1
0.6264 Remote Similarity NPD7525 Registered
0.62 Remote Similarity NPD7991 Discontinued
0.618 Remote Similarity NPD6117 Approved
0.617 Remote Similarity NPD7338 Clinical (unspecified phase)
0.6163 Remote Similarity NPD4244 Approved
0.6163 Remote Similarity NPD4245 Approved
0.6163 Remote Similarity NPD7532 Clinical (unspecified phase)
0.6146 Remote Similarity NPD7524 Approved
0.6092 Remote Similarity NPD4809 Clinical (unspecified phase)
0.6092 Remote Similarity NPD4808 Clinical (unspecified phase)
0.6067 Remote Similarity NPD3702 Approved
0.6067 Remote Similarity NPD3703 Phase 2
0.6064 Remote Similarity NPD6695 Phase 3
0.6047 Remote Similarity NPD3698 Phase 2
0.5977 Remote Similarity NPD2686 Approved
0.5977 Remote Similarity NPD2687 Approved
0.5977 Remote Similarity NPD2254 Approved
0.5965 Remote Similarity NPD7328 Approved
0.5965 Remote Similarity NPD7327 Approved
0.5955 Remote Similarity NPD6113 Clinical (unspecified phase)
0.5952 Remote Similarity NPD3171 Clinical (unspecified phase)
0.5948 Remote Similarity NPD8033 Approved
0.5914 Remote Similarity NPD4748 Discontinued
0.5913 Remote Similarity NPD7516 Approved
0.5905 Remote Similarity NPD4159 Approved
0.5872 Remote Similarity NPD7320 Approved
0.5862 Remote Similarity NPD8377 Approved
0.5862 Remote Similarity NPD3699 Clinical (unspecified phase)
0.5862 Remote Similarity NPD3700 Clinical (unspecified phase)
0.5862 Remote Similarity NPD8294 Approved
0.5824 Remote Similarity NPD6933 Approved
0.5816 Remote Similarity NPD7750 Discontinued
0.5812 Remote Similarity NPD8296 Approved
0.5812 Remote Similarity NPD8335 Approved
0.5812 Remote Similarity NPD8378 Approved
0.5812 Remote Similarity NPD8380 Approved
0.5812 Remote Similarity NPD8379 Approved
0.5811 Remote Similarity NPD384 Approved
0.5811 Remote Similarity NPD385 Approved
0.5795 Remote Similarity NPD4789 Approved
0.578 Remote Similarity NPD6412 Phase 2
0.5747 Remote Similarity NPD6705 Phase 1
0.5747 Remote Similarity NPD5360 Phase 3
0.5747 Remote Similarity NPD5361 Clinical (unspecified phase)
0.5745 Remote Similarity NPD6931 Approved
0.5745 Remote Similarity NPD6930 Phase 2
0.5741 Remote Similarity NPD4056 Clinical (unspecified phase)
0.5741 Remote Similarity NPD4057 Clinical (unspecified phase)
0.573 Remote Similarity NPD5777 Approved
0.5729 Remote Similarity NPD3669 Approved
0.5729 Remote Similarity NPD3670 Clinical (unspecified phase)
0.5726 Remote Similarity NPD6054 Approved
0.5726 Remote Similarity NPD6059 Approved
0.5714 Remote Similarity NPD7638 Approved
0.5688 Remote Similarity NPD5739 Approved
0.5688 Remote Similarity NPD6402 Approved
0.5688 Remote Similarity NPD6008 Approved
0.5688 Remote Similarity NPD6675 Approved
0.5688 Remote Similarity NPD7128 Approved
0.5678 Remote Similarity NPD7503 Approved
0.5676 Remote Similarity NPD4061 Clinical (unspecified phase)
0.5664 Remote Similarity NPD6053 Discontinued
0.566 Remote Similarity NPD7640 Approved
0.566 Remote Similarity NPD7639 Approved
0.5657 Remote Similarity NPD4751 Clinical (unspecified phase)
0.5652 Remote Similarity NPD3701 Clinical (unspecified phase)
0.5644 Remote Similarity NPD6700 Approved
0.5644 Remote Similarity NPD6701 Clinical (unspecified phase)
0.5638 Remote Similarity NPD6929 Approved
0.563 Remote Similarity NPD6370 Approved
0.5625 Remote Similarity NPD4634 Approved
0.562 Remote Similarity NPD7507 Approved
0.5619 Remote Similarity NPD4755 Approved
0.5614 Remote Similarity NPD4632 Approved
0.5614 Remote Similarity NPD8133 Approved
0.5604 Remote Similarity NPD6926 Approved
0.5604 Remote Similarity NPD6924 Approved

Structure

External Identifiers

PubChem CID   21151017
ChEMBL   CHEMBL3763486
ZINC  

Physicochemical Properties

Molecular Weight:  368.22
ALogP:  -1.8402
MLogP:  3
XLogP:  0.323
# Rotatable Bonds:  9
Polar Surface Area:  113.68
# H-Bond Aceptor:  6
# H-Bond Donor:  5
# Rings:  5
# Heavy Atoms:  26

Download Data

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