Natural Product: NPC470117

Natural Product ID:  NPC470117
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C35H46O16
Standard InCHIKey:  ZHEQVVAETFPOND-PDPSVSLISA-N
Standard InCHI:  InChI=1S/C35H46O16/c1-8-15(2)25(37)49-18-12-19(48-16(3)36)32(27(38)42-5)13-46-21-22(32)31(18)14-47-35(44-7,28(39)43-6)26(31)30(4)24(21)51-23-17-11-20(34(23,30)41)50-29-33(17,40)9-10-45-29/h9-10,15,17-24,26,29,40-41H,8,11-14H2,1-7H3/t15?,17?,18-,19+,20+,21+,22+,23+,24+,26-,29-,30+,31-,32-,33-,34+,35-/m0/s1
Canonical SMILES:  CCC(C(=O)O[C@H]1C[C@@H](OC(=O)C)[C@@]2([C@H]3[C@@]41CO[C@]([C@H]4[C@]1([C@@H]([C@@H]3OC2)O[C@H]2[C@]1(O)[C@@H]1O[C@H]3[C@](C2C1)(O)C=CO3)C)(OC)C(=O)OC)C(=O)OC)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
NPO4406 Azadirachta indica Species Meliaceae Eukaryota Seeds PMID[21381696]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT116 Cell Line HL-60 Homo sapiens IC50 > 20000 nM 18942825
NPT2 Others Unspecified IC50 > 20000 nM 18942825
NPT134 Cell Line SK-BR-3 Homo sapiens IC50 > 20000 nM 22129061
NPT2 Others Unspecified IC50 > 20000 nM 22129061
NPT81 Cell Line A549 Homo sapiens IC50 > 20000 nM 22545792

  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 NPC470117 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
0.9444 High Similarity NPC219058
0.9444 High Similarity NPC256618
0.9365 High Similarity NPC475376
0.9206 High Similarity NPC42206
0.8947 High Similarity NPC471171
0.8889 High Similarity NPC16729
0.8889 High Similarity NPC475462
0.8815 High Similarity NPC194854
0.8815 High Similarity NPC48813
0.8603 High Similarity NPC471172
0.8593 High Similarity NPC48414
0.8593 High Similarity NPC5153
0.808 Intermediate Similarity NPC285086
0.7955 Intermediate Similarity NPC273962
0.7953 Intermediate Similarity NPC475490
0.7874 Intermediate Similarity NPC470115
0.7874 Intermediate Similarity NPC470116
0.784 Intermediate Similarity NPC98633
0.7778 Intermediate Similarity NPC309096
0.7778 Intermediate Similarity NPC54614
0.7744 Intermediate Similarity NPC169818
0.7737 Intermediate Similarity NPC88668
0.7704 Intermediate Similarity NPC475636
0.7704 Intermediate Similarity NPC295220
0.7698 Intermediate Similarity NPC86217
0.7698 Intermediate Similarity NPC251998
0.7698 Intermediate Similarity NPC255655
0.7698 Intermediate Similarity NPC477236
0.7681 Intermediate Similarity NPC471234
0.7669 Intermediate Similarity NPC267822
0.7664 Intermediate Similarity NPC473805
0.7664 Intermediate Similarity NPC473519
0.7656 Intermediate Similarity NPC102619
0.7643 Intermediate Similarity NPC140045
0.7643 Intermediate Similarity NPC596
0.7643 Intermediate Similarity NPC295885
0.7638 Intermediate Similarity NPC471251
0.7638 Intermediate Similarity NPC56025
0.763 Intermediate Similarity NPC2757
0.7626 Intermediate Similarity NPC262813
0.7619 Intermediate Similarity NPC305939
0.7615 Intermediate Similarity NPC179429
0.7612 Intermediate Similarity NPC475194
0.7609 Intermediate Similarity NPC475487
0.7609 Intermediate Similarity NPC102015
0.7594 Intermediate Similarity NPC65858
0.7591 Intermediate Similarity NPC241008
0.7576 Intermediate Similarity NPC317635
0.7576 Intermediate Similarity NPC471406
0.7576 Intermediate Similarity NPC329008
0.7574 Intermediate Similarity NPC69273
0.7574 Intermediate Similarity NPC293623
0.7574 Intermediate Similarity NPC168899
0.7571 Intermediate Similarity NPC471089
0.7571 Intermediate Similarity NPC141215
0.7571 Intermediate Similarity NPC190065
0.7559 Intermediate Similarity NPC130302
0.7559 Intermediate Similarity NPC124053
0.7556 Intermediate Similarity NPC87662
0.7556 Intermediate Similarity NPC174367
0.7556 Intermediate Similarity NPC47113
0.7554 Intermediate Similarity NPC477234
0.7538 Intermediate Similarity NPC88945
0.7537 Intermediate Similarity NPC43252
0.7537 Intermediate Similarity NPC135038
0.7537 Intermediate Similarity NPC227397
0.7537 Intermediate Similarity NPC478066
0.7536 Intermediate Similarity NPC471855
0.752 Intermediate Similarity NPC285927
0.752 Intermediate Similarity NPC306776
0.752 Intermediate Similarity NPC166079
0.752 Intermediate Similarity NPC291414
0.7519 Intermediate Similarity NPC470478
0.75 Intermediate Similarity NPC146456
0.75 Intermediate Similarity NPC471357
0.75 Intermediate Similarity NPC117702
0.75 Intermediate Similarity NPC470882
0.75 Intermediate Similarity NPC157476
0.75 Intermediate Similarity NPC171619
0.75 Intermediate Similarity NPC473265
0.75 Intermediate Similarity NPC470780
0.75 Intermediate Similarity NPC272242
0.75 Intermediate Similarity NPC469757
0.7482 Intermediate Similarity NPC142756
0.7481 Intermediate Similarity NPC130229
0.7481 Intermediate Similarity NPC473255
0.7481 Intermediate Similarity NPC473304
0.7481 Intermediate Similarity NPC470477
0.7481 Intermediate Similarity NPC470171
0.748 Intermediate Similarity NPC471250
0.7465 Intermediate Similarity NPC477232
0.7465 Intermediate Similarity NPC477233
0.7465 Intermediate Similarity NPC290746
0.7465 Intermediate Similarity NPC79250
0.7464 Intermediate Similarity NPC473838
0.7464 Intermediate Similarity NPC475389
0.7463 Intermediate Similarity NPC249848
0.7463 Intermediate Similarity NPC40775
0.7463 Intermediate Similarity NPC235438
0.7463 Intermediate Similarity NPC107966
0.7462 Intermediate Similarity NPC79193
0.7447 Intermediate Similarity NPC59288
0.7445 Intermediate Similarity NPC311534
0.7445 Intermediate Similarity NPC188291
0.744 Intermediate Similarity NPC100078
0.7429 Intermediate Similarity NPC478069
0.7426 Intermediate Similarity NPC93368
0.7426 Intermediate Similarity NPC104427
0.7424 Intermediate Similarity NPC470776
0.7422 Intermediate Similarity NPC106760
0.741 Intermediate Similarity NPC254614
0.741 Intermediate Similarity NPC100390
0.7407 Intermediate Similarity NPC30735
0.7407 Intermediate Similarity NPC281148
0.7407 Intermediate Similarity NPC235405
0.7405 Intermediate Similarity NPC470628
0.7405 Intermediate Similarity NPC474734
0.7405 Intermediate Similarity NPC474046
0.7405 Intermediate Similarity NPC259306
0.7402 Intermediate Similarity NPC208461
0.7402 Intermediate Similarity NPC289702
0.7391 Intermediate Similarity NPC469751
0.7391 Intermediate Similarity NPC70542
0.7391 Intermediate Similarity NPC471358
0.7391 Intermediate Similarity NPC251866
0.7391 Intermediate Similarity NPC17896
0.7391 Intermediate Similarity NPC10823
0.7391 Intermediate Similarity NPC469752
0.7391 Intermediate Similarity NPC89514
0.7391 Intermediate Similarity NPC469755
0.7391 Intermediate Similarity NPC86159
0.7391 Intermediate Similarity NPC197707
0.7391 Intermediate Similarity NPC471360
0.7391 Intermediate Similarity NPC471359
0.7391 Intermediate Similarity NPC471361
0.7391 Intermediate Similarity NPC470880
0.7391 Intermediate Similarity NPC469754
0.7391 Intermediate Similarity NPC219085
0.7391 Intermediate Similarity NPC180079
0.7391 Intermediate Similarity NPC6108
0.7391 Intermediate Similarity NPC469753
0.7391 Intermediate Similarity NPC471352
0.7391 Intermediate Similarity NPC284406
0.7391 Intermediate Similarity NPC471407
0.7391 Intermediate Similarity NPC9499
0.7388 Intermediate Similarity NPC75417
0.7388 Intermediate Similarity NPC275675
0.7385 Intermediate Similarity NPC132668
0.7376 Intermediate Similarity NPC194716
0.7372 Intermediate Similarity NPC292290
0.7372 Intermediate Similarity NPC152091
0.7368 Intermediate Similarity NPC477071
0.7364 Intermediate Similarity NPC473062
0.7357 Intermediate Similarity NPC116075
0.7357 Intermediate Similarity NPC247190
0.7357 Intermediate Similarity NPC157817
0.7357 Intermediate Similarity NPC146857
0.7357 Intermediate Similarity NPC225385
0.7357 Intermediate Similarity NPC298783
0.7357 Intermediate Similarity NPC32793
0.7357 Intermediate Similarity NPC478151
0.7357 Intermediate Similarity NPC469749
0.7357 Intermediate Similarity NPC104585
0.7353 Intermediate Similarity NPC23275
0.7348 Intermediate Similarity NPC176513
0.7348 Intermediate Similarity NPC470775
0.7343 Intermediate Similarity NPC75616
0.7338 Intermediate Similarity NPC173435
0.7338 Intermediate Similarity NPC329993
0.7338 Intermediate Similarity NPC262796
0.7338 Intermediate Similarity NPC45346
0.7338 Intermediate Similarity NPC475377
0.7338 Intermediate Similarity NPC264566
0.7338 Intermediate Similarity NPC173347
0.7338 Intermediate Similarity NPC478064
0.7338 Intermediate Similarity NPC475167
0.7338 Intermediate Similarity NPC478065
0.7338 Intermediate Similarity NPC172374
0.7338 Intermediate Similarity NPC476074
0.7338 Intermediate Similarity NPC213634
0.7338 Intermediate Similarity NPC134914
0.7338 Intermediate Similarity NPC301639
0.7333 Intermediate Similarity NPC222688
0.7333 Intermediate Similarity NPC156789
0.7333 Intermediate Similarity NPC213952
0.7333 Intermediate Similarity NPC28532
0.7328 Intermediate Similarity NPC470919
0.7328 Intermediate Similarity NPC469877
0.7324 Intermediate Similarity NPC329675
0.7319 Intermediate Similarity NPC476078
0.7319 Intermediate Similarity NPC473888
0.7319 Intermediate Similarity NPC476091
0.7313 Intermediate Similarity NPC112038
0.7313 Intermediate Similarity NPC142882
0.7308 Intermediate Similarity NPC471245
0.7308 Intermediate Similarity NPC474927
0.7308 Intermediate Similarity NPC471244
0.7308 Intermediate Similarity NPC243572
0.7305 Intermediate Similarity NPC242486
0.7305 Intermediate Similarity NPC329636

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC470117 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
0.7574 Intermediate Similarity NPD7736 Approved
0.75 Intermediate Similarity NPD8293 Discontinued
0.7463 Intermediate Similarity NPD6370 Approved
0.7402 Intermediate Similarity NPD5345 Clinical (unspecified phase)
0.7391 Intermediate Similarity NPD7319 Approved
0.7372 Intermediate Similarity NPD7078 Approved
0.7353 Intermediate Similarity NPD7492 Approved
0.7313 Intermediate Similarity NPD6054 Approved
0.7299 Intermediate Similarity NPD6616 Approved
0.7218 Intermediate Similarity NPD8295 Clinical (unspecified phase)
0.7185 Intermediate Similarity NPD6059 Approved
0.7174 Intermediate Similarity NPD7507 Approved
0.7165 Intermediate Similarity NPD4057 Clinical (unspecified phase)
0.7165 Intermediate Similarity NPD4056 Clinical (unspecified phase)
0.7153 Intermediate Similarity NPD8328 Phase 3
0.7132 Intermediate Similarity NPD6016 Approved
0.7132 Intermediate Similarity NPD6015 Approved
0.7121 Intermediate Similarity NPD8133 Approved
0.708 Intermediate Similarity NPD5988 Approved
0.7063 Intermediate Similarity NPD1700 Approved
0.7059 Intermediate Similarity NPD6319 Approved
0.6884 Remote Similarity NPD8033 Approved
0.6884 Remote Similarity NPD6921 Approved
0.6861 Remote Similarity NPD7516 Approved
0.6791 Remote Similarity NPD6882 Approved
0.6791 Remote Similarity NPD8297 Approved
0.6788 Remote Similarity NPD7328 Approved
0.6788 Remote Similarity NPD7327 Approved
0.6769 Remote Similarity NPD8170 Clinical (unspecified phase)
0.6763 Remote Similarity NPD8515 Approved
0.6763 Remote Similarity NPD8296 Approved
0.6763 Remote Similarity NPD8513 Phase 3
0.6763 Remote Similarity NPD8516 Approved
0.6763 Remote Similarity NPD8335 Approved
0.6763 Remote Similarity NPD8380 Approved
0.6763 Remote Similarity NPD8379 Approved
0.6763 Remote Similarity NPD8378 Approved
0.6763 Remote Similarity NPD8517 Approved
0.6715 Remote Similarity NPD6009 Approved
0.6713 Remote Similarity NPD6033 Approved
0.6692 Remote Similarity NPD8132 Clinical (unspecified phase)
0.6691 Remote Similarity NPD8377 Approved
0.6691 Remote Similarity NPD8294 Approved
0.6593 Remote Similarity NPD6649 Approved
0.6593 Remote Similarity NPD6650 Approved
0.6567 Remote Similarity NPD6373 Approved
0.6567 Remote Similarity NPD6372 Approved
0.6525 Remote Similarity NPD7503 Approved
0.6496 Remote Similarity NPD4632 Approved
0.6493 Remote Similarity NPD6899 Approved
0.6493 Remote Similarity NPD6686 Approved
0.6493 Remote Similarity NPD6881 Approved
0.6493 Remote Similarity NPD7320 Approved
0.6471 Remote Similarity NPD8130 Phase 1
0.6466 Remote Similarity NPD5739 Approved
0.6466 Remote Similarity NPD7128 Approved
0.6466 Remote Similarity NPD6675 Approved
0.6466 Remote Similarity NPD6402 Approved
0.6418 Remote Similarity NPD6412 Phase 2
0.6418 Remote Similarity NPD5697 Approved
0.6397 Remote Similarity NPD4634 Approved
0.6397 Remote Similarity NPD7102 Approved
0.6397 Remote Similarity NPD7290 Approved
0.6397 Remote Similarity NPD6883 Approved
0.635 Remote Similarity NPD6847 Approved
0.635 Remote Similarity NPD6617 Approved
0.635 Remote Similarity NPD6869 Approved
0.6343 Remote Similarity NPD6008 Approved
0.6324 Remote Similarity NPD6014 Approved
0.6324 Remote Similarity NPD6012 Approved
0.6324 Remote Similarity NPD6013 Approved
0.6319 Remote Similarity NPD7604 Phase 2
0.6301 Remote Similarity NPD8074 Phase 3
0.6296 Remote Similarity NPD5701 Approved
0.6294 Remote Similarity NPD5983 Phase 2
0.625 Remote Similarity NPD6011 Approved
0.6241 Remote Similarity NPD7115 Discovery
0.6233 Remote Similarity NPD6336 Discontinued
0.6232 Remote Similarity NPD8413 Clinical (unspecified phase)
0.6174 Remote Similarity NPD5956 Approved
0.6159 Remote Similarity NPD5955 Clinical (unspecified phase)
0.6127 Remote Similarity NPD7799 Discontinued
0.6124 Remote Similarity NPD8171 Discontinued
0.6119 Remote Similarity NPD5211 Phase 2
0.6115 Remote Similarity NPD6401 Clinical (unspecified phase)
0.6096 Remote Similarity NPD6067 Discontinued
0.6087 Remote Similarity NPD4061 Clinical (unspecified phase)
0.6071 Remote Similarity NPD6053 Discontinued
0.6069 Remote Similarity NPD8274 Clinical (unspecified phase)
0.6058 Remote Similarity NPD7899 Clinical (unspecified phase)
0.6047 Remote Similarity NPD8035 Phase 2
0.6047 Remote Similarity NPD8034 Phase 2
0.6042 Remote Similarity NPD7101 Approved
0.6042 Remote Similarity NPD7100 Approved
0.6029 Remote Similarity NPD5141 Approved
0.6027 Remote Similarity NPD8080 Discontinued
0.5972 Remote Similarity NPD6335 Approved
0.597 Remote Similarity NPD5285 Approved
0.597 Remote Similarity NPD5286 Approved
0.597 Remote Similarity NPD4696 Approved
0.5959 Remote Similarity NPD6291 Clinical (unspecified phase)
0.5954 Remote Similarity NPD5282 Discontinued
0.5944 Remote Similarity NPD6274 Approved
0.5942 Remote Similarity NPD5954 Clinical (unspecified phase)
0.594 Remote Similarity NPD4755 Approved
0.594 Remote Similarity NPD6083 Phase 2
0.594 Remote Similarity NPD6084 Phase 2
0.5903 Remote Similarity NPD8137 Clinical (unspecified phase)
0.5903 Remote Similarity NPD6317 Approved
0.5896 Remote Similarity NPD5696 Approved
0.5896 Remote Similarity NPD4225 Approved
0.5882 Remote Similarity NPD5225 Approved
0.5882 Remote Similarity NPD5224 Approved
0.5882 Remote Similarity NPD5226 Approved
0.5882 Remote Similarity NPD8338 Approved
0.5882 Remote Similarity NPD4633 Approved
0.5878 Remote Similarity NPD6399 Phase 3
0.5862 Remote Similarity NPD6314 Approved
0.5862 Remote Similarity NPD6313 Approved
0.5852 Remote Similarity NPD7639 Approved
0.5852 Remote Similarity NPD7640 Approved
0.5852 Remote Similarity NPD4700 Approved
0.585 Remote Similarity NPD8268 Approved
0.585 Remote Similarity NPD8266 Approved
0.585 Remote Similarity NPD8269 Approved
0.585 Remote Similarity NPD6909 Approved
0.585 Remote Similarity NPD8267 Approved
0.585 Remote Similarity NPD6908 Approved
0.5839 Remote Similarity NPD8340 Approved
0.5839 Remote Similarity NPD8342 Approved
0.5839 Remote Similarity NPD5175 Approved
0.5839 Remote Similarity NPD5174 Approved
0.5839 Remote Similarity NPD8341 Approved
0.5839 Remote Similarity NPD8299 Approved
0.5809 Remote Similarity NPD5223 Approved
0.5802 Remote Similarity NPD7983 Approved
0.5796 Remote Similarity NPD6333 Approved
0.5796 Remote Similarity NPD6334 Approved
0.5789 Remote Similarity NPD5695 Phase 3
0.5786 Remote Similarity NPD4730 Approved
0.5786 Remote Similarity NPD4729 Approved
0.5778 Remote Similarity NPD7638 Approved
0.5762 Remote Similarity NPD8448 Approved
0.5755 Remote Similarity NPD4768 Approved
0.5755 Remote Similarity NPD4767 Approved
0.5736 Remote Similarity NPD4251 Approved
0.5736 Remote Similarity NPD4250 Approved
0.5732 Remote Similarity NPD7966 Clinical (unspecified phase)
0.5714 Remote Similarity NPD7260 Phase 2
0.5706 Remote Similarity NPD7625 Phase 1
0.5704 Remote Similarity NPD5250 Approved
0.5704 Remote Similarity NPD5251 Approved
0.5704 Remote Similarity NPD5247 Approved
0.5704 Remote Similarity NPD5248 Approved
0.5704 Remote Similarity NPD5249 Phase 3
0.5704 Remote Similarity NPD6371 Approved
0.5695 Remote Similarity NPD8451 Approved
0.5683 Remote Similarity NPD8055 Clinical (unspecified phase)
0.5682 Remote Similarity NPD7637 Suspended
0.5682 Remote Similarity NPD6411 Approved
0.5677 Remote Similarity NPD6845 Suspended
0.5672 Remote Similarity NPD6356 Clinical (unspecified phase)
0.5669 Remote Similarity NPD3669 Approved
0.5669 Remote Similarity NPD3670 Clinical (unspecified phase)
0.5659 Remote Similarity NPD4249 Approved
0.5649 Remote Similarity NPD8392 Approved
0.5649 Remote Similarity NPD8391 Approved
0.5649 Remote Similarity NPD8390 Approved
0.5639 Remote Similarity NPD5779 Approved
0.5639 Remote Similarity NPD5778 Approved
0.5635 Remote Similarity NPD1780 Approved
0.5635 Remote Similarity NPD1779 Approved
0.5628 Remote Similarity NPD8407 Phase 2
0.5621 Remote Similarity NPD8336 Approved
0.5621 Remote Similarity NPD8337 Approved
0.5616 Remote Similarity NPD6868 Approved
0.5616 Remote Similarity NPD6940 Discontinued
0.5612 Remote Similarity NPD4754 Approved

Structure

External Identifiers

PubChem CID   54586223
ChEMBL   CHEMBL1774410
ZINC  

Physicochemical Properties

Molecular Weight:  722.28
ALogP:  -3.6524
MLogP:  3.55
XLogP:  -0.463
# Rotatable Bonds:  20
Polar Surface Area:  201.04
# H-Bond Aceptor:  16
# H-Bond Donor:  2
# Rings:  8
# Heavy Atoms:  51

Download Data

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