Natural Product: NPC316841

Natural Product ID:  NPC316841
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C48H51NO18
Standard InCHIKey:  CAEARXJBKWWZOC-VWBQBHFSSA-N
Standard InCHI:  InChI=1S/C48H51NO18/c1-25-20-21-33-32(19-14-22-49-33)44(57)60-23-45(6)34-35(61-27(3)51)39(63-29(5)53)47(24-59-26(2)50)40(66-43(56)31-17-12-9-13-18-31)36(62-28(4)52)38(65-41(25)54)46(7,58)48(47,67-45)37(34)64-42(55)30-15-10-8-11-16-30/h8-19,22,25,34-40,58H,20-21,23-24H2,1-7H3/t25-,34+,35+,36-,37+,38-,39+,40-,45-,46-,47-,48-/m0/s1
Canonical SMILES:  CC(=O)OC[C@]12[C@H](OC(=O)C)[C@H](OC(=O)C)[C@@H]3[C@H]([C@]42O[C@@]3(C)COC(=O)c2cccnc2CC[C@@H](C(=O)O[C@@H]([C@@H]([C@@H]1OC(=O)c1ccccc1)OC(=O)C)[C@]4(C)O)C)OC(=O)c1ccccc1
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
NPO30152 Maytenus mekongensis Species Celastraceae Eukaryota Root PMID[21634414]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT485 Organism Plasmodium falciparum (isolate K1 / Thailand) Plasmodium falciparum K1 IC50 = 2500 nM 21634414

  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 NPC316841 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
0.9855 High Similarity NPC475406
0.9853 High Similarity NPC228377
0.9853 High Similarity NPC477787
0.9853 High Similarity NPC122968
0.9853 High Similarity NPC328186
0.9808 High Similarity NPC327904
0.9808 High Similarity NPC38959
0.9806 High Similarity NPC475596
0.9806 High Similarity NPC475303
0.9758 High Similarity NPC30456
0.971 High Similarity NPC292416
0.971 High Similarity NPC473689
0.9706 High Similarity NPC57797
0.9706 High Similarity NPC250807
0.9663 High Similarity NPC319880
0.9663 High Similarity NPC320324
0.9663 High Similarity NPC244839
0.966 High Similarity NPC475631
0.966 High Similarity NPC476110
0.966 High Similarity NPC87152
0.966 High Similarity NPC475600
0.9659 High Similarity NPC473850
0.9657 High Similarity NPC477788
0.9657 High Similarity NPC127026
0.9657 High Similarity NPC127720
0.9617 High Similarity NPC237702
0.9614 High Similarity NPC471190
0.9614 High Similarity NPC470486
0.9614 High Similarity NPC475644
0.9614 High Similarity NPC471977
0.961 High Similarity NPC471980
0.9571 High Similarity NPC327769
0.9565 High Similarity NPC146824
0.9533 High Similarity NPC475648
0.9519 High Similarity NPC475362
0.9517 High Similarity NPC473506
0.9515 High Similarity NPC76565
0.951 High Similarity NPC84815
0.951 High Similarity NPC301368
0.9469 High Similarity NPC475137
0.9469 High Similarity NPC475498
0.9461 High Similarity NPC212768
0.9461 High Similarity NPC473115
0.9461 High Similarity NPC473089
0.9461 High Similarity NPC158020
0.9461 High Similarity NPC75600
0.9461 High Similarity NPC6576
0.9412 High Similarity NPC6981
0.9412 High Similarity NPC471016
0.9393 High Similarity NPC253482
0.9375 High Similarity NPC328154
0.9366 High Similarity NPC144779
0.9366 High Similarity NPC294579
0.9363 High Similarity NPC470306
0.9317 High Similarity NPC471014
0.9317 High Similarity NPC475408
0.9314 High Similarity NPC4421
0.9272 High Similarity NPC62367
0.9227 High Similarity NPC216428
0.9206 High Similarity NPC170751
0.9194 High Similarity NPC211920
0.919 High Similarity NPC477902
0.9175 High Similarity NPC477907
0.9175 High Similarity NPC477909
0.9175 High Similarity NPC42678
0.9139 High Similarity NPC477912
0.9139 High Similarity NPC477903
0.9116 High Similarity NPC35208
0.9116 High Similarity NPC475426
0.9104 High Similarity NPC124029
0.9065 High Similarity NPC96801
0.9065 High Similarity NPC150698
0.9029 High Similarity NPC472553
0.9014 High Similarity NPC475601
0.8967 High Similarity NPC148860
0.8952 High Similarity NPC472555
0.892 High Similarity NPC477900
0.892 High Similarity NPC477899
0.8889 High Similarity NPC477906
0.8883 High Similarity NPC48042
0.8883 High Similarity NPC472550
0.8883 High Similarity NPC304179
0.8857 High Similarity NPC477908
0.8857 High Similarity NPC206343
0.8852 High Similarity NPC319128
0.8852 High Similarity NPC264674
0.8848 High Similarity NPC469748
0.8826 High Similarity NPC235364
0.8826 High Similarity NPC477911
0.881 High Similarity NPC477910
0.8762 High Similarity NPC228331
0.8744 High Similarity NPC26881
0.8744 High Similarity NPC63041
0.8732 High Similarity NPC477901
0.8728 High Similarity NPC85879
0.8728 High Similarity NPC53255
0.869 High Similarity NPC13603
0.867 High Similarity NPC91125
0.8565 High Similarity NPC475301
0.8565 High Similarity NPC326930
0.8504 High Similarity NPC471978
0.8504 High Similarity NPC328928
0.8491 Intermediate Similarity NPC476467
0.8475 Intermediate Similarity NPC471979
0.8421 Intermediate Similarity NPC475533
0.8419 Intermediate Similarity NPC473833
0.8409 Intermediate Similarity NPC14116
0.8409 Intermediate Similarity NPC285411
0.8384 Intermediate Similarity NPC475315
0.8384 Intermediate Similarity NPC324619
0.8377 Intermediate Similarity NPC476090
0.8371 Intermediate Similarity NPC134384
0.8371 Intermediate Similarity NPC311196
0.8318 Intermediate Similarity NPC323551
0.8318 Intermediate Similarity NPC280473
0.8304 Intermediate Similarity NPC238278
0.8297 Intermediate Similarity NPC148896
0.8297 Intermediate Similarity NPC180668
0.8297 Intermediate Similarity NPC471013
0.8279 Intermediate Similarity NPC51008
0.8279 Intermediate Similarity NPC41724
0.8259 Intermediate Similarity NPC213143
0.8246 Intermediate Similarity NPC289086
0.8233 Intermediate Similarity NPC10904
0.8205 Intermediate Similarity NPC471015
0.8203 Intermediate Similarity NPC30570
0.8178 Intermediate Similarity NPC472752
0.8165 Intermediate Similarity NPC162812
0.8153 Intermediate Similarity NPC233727
0.8148 Intermediate Similarity NPC292517
0.8084 Intermediate Similarity NPC475835
0.8028 Intermediate Similarity NPC165837
0.7964 Intermediate Similarity NPC187494
0.7955 Intermediate Similarity NPC62844
0.7955 Intermediate Similarity NPC193361
0.7936 Intermediate Similarity NPC470189
0.7936 Intermediate Similarity NPC40919
0.7887 Intermediate Similarity NPC470279
0.7883 Intermediate Similarity NPC319556
0.788 Intermediate Similarity NPC470190
0.7793 Intermediate Similarity NPC207531
0.7788 Intermediate Similarity NPC309498
0.7773 Intermediate Similarity NPC103230
0.7627 Intermediate Similarity NPC37473
0.7621 Intermediate Similarity NPC253314
0.7578 Intermediate Similarity NPC111732
0.7554 Intermediate Similarity NPC471004
0.7521 Intermediate Similarity NPC70155
0.75 Intermediate Similarity NPC140311
0.7489 Intermediate Similarity NPC314834
0.7465 Intermediate Similarity NPC324245
0.7465 Intermediate Similarity NPC320748
0.7443 Intermediate Similarity NPC32451
0.7443 Intermediate Similarity NPC328559
0.7435 Intermediate Similarity NPC106593
0.7427 Intermediate Similarity NPC107123
0.7403 Intermediate Similarity NPC473667
0.7399 Intermediate Similarity NPC470280
0.7397 Intermediate Similarity NPC79223
0.7389 Intermediate Similarity NPC317752
0.7379 Intermediate Similarity NPC249614
0.7377 Intermediate Similarity NPC183537
0.7354 Intermediate Similarity NPC156044
0.7354 Intermediate Similarity NPC314297
0.7354 Intermediate Similarity NPC315545
0.7352 Intermediate Similarity NPC123395
0.7345 Intermediate Similarity NPC318299
0.7344 Intermediate Similarity NPC15406
0.7343 Intermediate Similarity NPC191310
0.7339 Intermediate Similarity NPC329024
0.7333 Intermediate Similarity NPC210296
0.7331 Intermediate Similarity NPC233334
0.7319 Intermediate Similarity NPC24019
0.7314 Intermediate Similarity NPC124313
0.7311 Intermediate Similarity NPC207851
0.7311 Intermediate Similarity NPC108342
0.7309 Intermediate Similarity NPC313345
0.7309 Intermediate Similarity NPC191489
0.7309 Intermediate Similarity NPC313796
0.7309 Intermediate Similarity NPC314855
0.7309 Intermediate Similarity NPC315638
0.7306 Intermediate Similarity NPC77878
0.7294 Intermediate Similarity NPC109922
0.7287 Intermediate Similarity NPC478045
0.7281 Intermediate Similarity NPC274842
0.728 Intermediate Similarity NPC189903
0.728 Intermediate Similarity NPC182907
0.7269 Intermediate Similarity NPC90875
0.7265 Intermediate Similarity NPC25442
0.7265 Intermediate Similarity NPC476516
0.7265 Intermediate Similarity NPC12944
0.7262 Intermediate Similarity NPC88923
0.7262 Intermediate Similarity NPC315634
0.7262 Intermediate Similarity NPC100734
0.7261 Intermediate Similarity NPC141385
0.7256 Intermediate Similarity NPC44354
0.7256 Intermediate Similarity NPC327699
0.7248 Intermediate Similarity NPC135950
0.7247 Intermediate Similarity NPC473441
0.7247 Intermediate Similarity NPC131273

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC316841 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
0.8261 Intermediate Similarity NPD8468 Phase 2
0.7905 Intermediate Similarity NPD5975 Clinical (unspecified phase)
0.7854 Intermediate Similarity NPD7927 Clinical (unspecified phase)
0.7794 Intermediate Similarity NPD8304 Clinical (unspecified phase)
0.7661 Intermediate Similarity NPD7396 Approved
0.7623 Intermediate Similarity NPD3795 Approved
0.7623 Intermediate Similarity NPD3794 Approved
0.7532 Intermediate Similarity NPD5891 Approved
0.7489 Intermediate Similarity NPD5721 Clinical (unspecified phase)
0.7431 Intermediate Similarity NPD6661 Clinical (unspecified phase)
0.7375 Intermediate Similarity NPD1483 Discontinued
0.7345 Intermediate Similarity NPD7069 Discontinued
0.7342 Intermediate Similarity NPD3947 Discontinued
0.7342 Intermediate Similarity NPD6987 Phase 1
0.7309 Intermediate Similarity NPD7708 Approved
0.7301 Intermediate Similarity NPD4417 Approved
0.7273 Intermediate Similarity NPD3280 Approved
0.7262 Intermediate Similarity NPD7803 Approved
0.7256 Intermediate Similarity NPD7233 Approved
0.7256 Intermediate Similarity NPD7234 Approved
0.7232 Intermediate Similarity NPD7010 Phase 3
0.7229 Intermediate Similarity NPD6770 Approved
0.7212 Intermediate Similarity NPD4506 Discontinued
0.72 Intermediate Similarity NPD7956 Approved
0.72 Intermediate Similarity NPD7955 Approved
0.7188 Intermediate Similarity NPD6323 Clinical (unspecified phase)
0.7174 Intermediate Similarity NPD3389 Approved
0.7174 Intermediate Similarity NPD3393 Approved
0.7174 Intermediate Similarity NPD3394 Approved
0.7173 Intermediate Similarity NPD5801 Clinical (unspecified phase)
0.7168 Intermediate Similarity NPD2509 Approved
0.7168 Intermediate Similarity NPD2510 Approved
0.7143 Intermediate Similarity NPD8326 Phase 3
0.7143 Intermediate Similarity NPD8327 Clinical (unspecified phase)
0.7143 Intermediate Similarity NPD8325 Phase 3
0.7118 Intermediate Similarity NPD6657 Clinical (unspecified phase)
0.7112 Intermediate Similarity NPD7878 Phase 2
0.7108 Intermediate Similarity NPD820 Phase 3
0.7098 Intermediate Similarity NPD7187 Phase 2
0.7074 Intermediate Similarity NPD5475 Discontinued
0.7072 Intermediate Similarity NPD7778 Approved
0.7072 Intermediate Similarity NPD7777 Approved
0.7072 Intermediate Similarity NPD53 Approved
0.7072 Intermediate Similarity NPD4987 Clinical (unspecified phase)
0.7067 Intermediate Similarity NPD2121 Clinical (unspecified phase)
0.7064 Intermediate Similarity NPD8063 Discontinued
0.7061 Intermediate Similarity NPD6529 Discontinued
0.7056 Intermediate Similarity NPD6525 Clinical (unspecified phase)
0.7049 Intermediate Similarity NPD7417 Discontinued
0.7048 Intermediate Similarity NPD485 Clinical (unspecified phase)
0.7035 Intermediate Similarity NPD5901 Discontinued
0.7027 Intermediate Similarity NPD8485 Approved
0.7024 Intermediate Similarity NPD8091 Phase 3
0.7018 Intermediate Similarity NPD7947 Clinical (unspecified phase)
0.7008 Intermediate Similarity NPD7886 Phase 2
0.7008 Intermediate Similarity NPD7885 Phase 2
0.7004 Intermediate Similarity NPD6732 Clinical (unspecified phase)
0.6983 Remote Similarity NPD8112 Clinical (unspecified phase)
0.6979 Remote Similarity NPD8479 Phase 2
0.6971 Remote Similarity NPD6635 Approved
0.6966 Remote Similarity NPD7395 Discontinued
0.6955 Remote Similarity NPD2336 Approved
0.6949 Remote Similarity NPD4301 Approved
0.6937 Remote Similarity NPD4427 Phase 2
0.6936 Remote Similarity NPD7404 Approved
0.6933 Remote Similarity NPD8486 Clinical (unspecified phase)
0.693 Remote Similarity NPD7958 Clinical (unspecified phase)
0.693 Remote Similarity NPD7957 Phase 1
0.6923 Remote Similarity NPD8000 Clinical (unspecified phase)
0.6916 Remote Similarity NPD6642 Approved
0.6916 Remote Similarity NPD6641 Approved
0.6911 Remote Similarity NPD6790 Phase 1
0.6904 Remote Similarity NPD8289 Discontinued
0.6897 Remote Similarity NPD5866 Approved
0.6895 Remote Similarity NPD4948 Discontinued
0.6888 Remote Similarity NPD8052 Clinical (unspecified phase)
0.6883 Remote Similarity NPD7998 Clinical (unspecified phase)
0.6882 Remote Similarity NPD8466 Approved
0.6882 Remote Similarity NPD8467 Approved
0.6882 Remote Similarity NPD8465 Approved
0.6875 Remote Similarity NPD7862 Clinical (unspecified phase)
0.6872 Remote Similarity NPD6477 Clinical (unspecified phase)
0.687 Remote Similarity NPD7191 Phase 2
0.6867 Remote Similarity NPD7571 Clinical (unspecified phase)
0.686 Remote Similarity NPD6962 Phase 2
0.686 Remote Similarity NPD7688 Phase 1
0.6858 Remote Similarity NPD8248 Clinical (unspecified phase)
0.6857 Remote Similarity NPD5805 Approved
0.6856 Remote Similarity NPD4862 Clinical (unspecified phase)
0.6853 Remote Similarity NPD5482 Discontinued
0.6853 Remote Similarity NPD7470 Discontinued
0.6849 Remote Similarity NPD6995 Phase 1
0.6847 Remote Similarity NPD4376 Phase 3
0.6838 Remote Similarity NPD7707 Approved
0.6837 Remote Similarity NPD5751 Clinical (unspecified phase)
0.6833 Remote Similarity NPD6281 Approved
0.6833 Remote Similarity NPD7426 Phase 1
0.683 Remote Similarity NPD7061 Clinical (unspecified phase)
0.683 Remote Similarity NPD2307 Discontinued
0.6818 Remote Similarity NPD5022 Discontinued
0.6815 Remote Similarity NPD6716 Phase 1
0.6804 Remote Similarity NPD4889 Approved
0.6803 Remote Similarity NPD4373 Phase 2
0.68 Remote Similarity NPD5003 Discontinued
0.6792 Remote Similarity NPD3925 Approved
0.6784 Remote Similarity NPD4600 Approved
0.6784 Remote Similarity NPD4601 Approved
0.6783 Remote Similarity NPD7001 Phase 3
0.6783 Remote Similarity NPD4901 Clinical (unspecified phase)
0.6782 Remote Similarity NPD8364 Approved
0.6782 Remote Similarity NPD8363 Approved
0.678 Remote Similarity NPD4989 Phase 2
0.6779 Remote Similarity NPD8460 Approved
0.6779 Remote Similarity NPD8459 Approved
0.6779 Remote Similarity NPD8425 Approved
0.6779 Remote Similarity NPD8426 Approved
0.6778 Remote Similarity NPD8356 Approved
0.6771 Remote Similarity NPD3922 Approved
0.6771 Remote Similarity NPD3924 Approved
0.6771 Remote Similarity NPD3923 Approved
0.6771 Remote Similarity NPD3921 Approved
0.6765 Remote Similarity NPD9271 Approved
0.676 Remote Similarity NPD5483 Clinical (unspecified phase)
0.6758 Remote Similarity NPD7169 Suspended
0.6755 Remote Similarity NPD8428 Approved
0.6755 Remote Similarity NPD8427 Approved
0.6755 Remote Similarity NPD8429 Approved
0.6742 Remote Similarity NPD6791 Phase 2
0.674 Remote Similarity NPD7000 Clinical (unspecified phase)
0.674 Remote Similarity NPD6999 Discontinued
0.6738 Remote Similarity NPD4900 Clinical (unspecified phase)
0.673 Remote Similarity NPD8365 Clinical (unspecified phase)
0.6711 Remote Similarity NPD6479 Discontinued
0.6711 Remote Similarity NPD4396 Clinical (unspecified phase)
0.6705 Remote Similarity NPD7673 Phase 3
0.6696 Remote Similarity NPD6176 Phase 1
0.6695 Remote Similarity NPD5417 Clinical (unspecified phase)
0.6693 Remote Similarity NPD7921 Approved
0.6682 Remote Similarity NPD8435 Approved
0.6682 Remote Similarity NPD8361 Approved
0.6682 Remote Similarity NPD8360 Approved
0.6681 Remote Similarity NPD3816 Phase 1
0.6681 Remote Similarity NPD5429 Discontinued
0.6681 Remote Similarity NPD7562 Approved
0.6681 Remote Similarity NPD3815 Phase 1
0.668 Remote Similarity NPD3006 Discontinued
0.668 Remote Similarity NPD4952 Phase 3
0.6667 Remote Similarity NPD4529 Approved
0.6667 Remote Similarity NPD7268 Clinical (unspecified phase)
0.6667 Remote Similarity NPD6204 Clinical (unspecified phase)
0.6667 Remote Similarity NPD4528 Approved
0.6667 Remote Similarity NPD6494 Phase 2
0.6667 Remote Similarity NPD8430 Approved
0.6667 Remote Similarity NPD2831 Approved
0.6667 Remote Similarity NPD2921 Clinical (unspecified phase)
0.6667 Remote Similarity NPD6292 Clinical (unspecified phase)
0.6667 Remote Similarity NPD8160 Phase 2
0.6667 Remote Similarity NPD4526 Approved
0.6667 Remote Similarity NPD5488 Discontinued
0.6667 Remote Similarity NPD6553 Clinical (unspecified phase)
0.6654 Remote Similarity NPD8101 Phase 3
0.6653 Remote Similarity NPD8372 Clinical (unspecified phase)
0.6652 Remote Similarity NPD7424 Clinical (unspecified phase)
0.6651 Remote Similarity NPD5088 Discontinued
0.6651 Remote Similarity NPD1631 Approved
0.6651 Remote Similarity NPD5398 Clinical (unspecified phase)
0.6651 Remote Similarity NPD6026 Approved
0.6641 Remote Similarity NPD6228 Discontinued
0.6641 Remote Similarity NPD8463 Approved
0.664 Remote Similarity NPD7576 Discontinued
0.664 Remote Similarity NPD6276 Discontinued
0.6639 Remote Similarity NPD3326 Clinical (unspecified phase)
0.6638 Remote Similarity NPD4500 Approved
0.6638 Remote Similarity NPD4501 Approved
0.6637 Remote Similarity NPD7944 Discontinued
0.6626 Remote Similarity NPD5640 Discontinued
0.6624 Remote Similarity NPD7538 Clinical (unspecified phase)
0.6619 Remote Similarity NPD2582 Approved
0.6619 Remote Similarity NPD2581 Approved
0.6614 Remote Similarity NPD8102 Discontinued
0.6614 Remote Similarity NPD8350 Clinical (unspecified phase)
0.6614 Remote Similarity NPD8412 Phase 1
0.6613 Remote Similarity NPD7853 Phase 2
0.6611 Remote Similarity NPD4429 Discontinued
0.6611 Remote Similarity NPD3354 Phase 2
0.6603 Remote Similarity NPD5450 Discontinued
0.6599 Remote Similarity NPD6741 Clinical (unspecified phase)
0.6599 Remote Similarity NPD7558 Phase 2
0.6598 Remote Similarity NPD3259 Approved
0.6598 Remote Similarity NPD7994 Phase 2
0.6593 Remote Similarity NPD6361 Phase 2
0.6592 Remote Similarity NPD8424 Clinical (unspecified phase)
0.6592 Remote Similarity NPD6257 Clinical (unspecified phase)
0.6591 Remote Similarity NPD3178 Discontinued
0.6585 Remote Similarity NPD9074 Approved
0.6585 Remote Similarity NPD9075 Approved
0.6582 Remote Similarity NPD8094 Discontinued
0.6581 Remote Similarity NPD7666 Phase 3
0.6581 Remote Similarity NPD7665 Phase 2
0.6576 Remote Similarity NPD4926 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   56683154
ChEMBL   CHEMBL1813071
ZINC  

Physicochemical Properties

Molecular Weight:  929.31
ALogP:  -1.4284
MLogP:  4.65
XLogP:  7.438
# Rotatable Bonds:  23
Polar Surface Area:  252.75
# H-Bond Aceptor:  19
# H-Bond Donor:  1
# Rings:  7
# Heavy Atoms:  67

Download Data

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