Natural Product: NPC477788

Natural Product ID:  NPC477788
Common Name:   Oppositine B
IUPAC Name:  
Synonyms:  
Molecular Formula:   C44H51NO17
Standard InCHIKey:  PWFIPRRXNKFZDH-KILMRAKKSA-N
Standard InCHI:  InChI=1S/C44H51NO17/c1-9-28-17-18-31(51)60-34-22(2)44-37(58-26(6)49)32(42(8,62-44)20-55-41(53)30-16-13-19-45-33(28)30)35(56-24(4)47)38(59-27(7)50)43(44,21-54-23(3)46)39(36(34)57-25(5)48)61-40(52)29-14-11-10-12-15-29/h10-16,19,22,28,32,34-39H,9,17-18,20-21H2,1-8H3/t22-,28?,32-,34-,35-,36+,37-,38-,39+,42-,43-,44-/m1/s1
Canonical SMILES:  CCC1CCC(=O)O[C@H]2[C@H](OC(=O)C)[C@H](OC(=O)c3ccccc3)[C@@]3([C@]4([C@@H]2C)O[C@@](COC(=O)c2c1nccc2)(C)[C@@H]([C@H]4OC(=O)C)[C@H]([C@H]3OC(=O)C)OC(=O)C)COC(=O)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
NPO6692 Pleurostylia opposita Species Celastraceae Eukaryota Stem bark University of Colombo Campus, Sri Lanka 2005-JUL PMID[17190474]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified EC50 = 26000 nM 17190474

  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 NPC477788 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
0.9801 High Similarity NPC328186
0.9801 High Similarity NPC122968
0.9801 High Similarity NPC477787
0.9801 High Similarity NPC228377
0.9657 High Similarity NPC292416
0.9657 High Similarity NPC316841
0.9657 High Similarity NPC473689
0.9652 High Similarity NPC57797
0.9652 High Similarity NPC250807
0.9645 High Similarity NPC4421
0.961 High Similarity NPC244839
0.961 High Similarity NPC319880
0.961 High Similarity NPC320324
0.9606 High Similarity NPC475631
0.9606 High Similarity NPC476110
0.9606 High Similarity NPC475600
0.9606 High Similarity NPC87152
0.9604 High Similarity NPC473850
0.9563 High Similarity NPC237702
0.9559 High Similarity NPC471977
0.9559 High Similarity NPC470486
0.9559 High Similarity NPC471190
0.9559 High Similarity NPC475644
0.9517 High Similarity NPC475406
0.951 High Similarity NPC146824
0.95 High Similarity NPC473115
0.95 High Similarity NPC473089
0.95 High Similarity NPC158020
0.95 High Similarity NPC75600
0.95 High Similarity NPC212768
0.95 High Similarity NPC6576
0.9471 High Similarity NPC38959
0.9471 High Similarity NPC327904
0.9466 High Similarity NPC475596
0.9466 High Similarity NPC475303
0.9463 High Similarity NPC475362
0.9461 High Similarity NPC473506
0.9458 High Similarity NPC76565
0.9453 High Similarity NPC301368
0.9453 High Similarity NPC84815
0.942 High Similarity NPC30456
0.9412 High Similarity NPC475498
0.9412 High Similarity NPC475137
0.9353 High Similarity NPC471016
0.9353 High Similarity NPC6981
0.9336 High Similarity NPC253482
0.933 High Similarity NPC327769
0.9317 High Similarity NPC328154
0.9314 High Similarity NPC127720
0.9314 High Similarity NPC127026
0.9307 High Similarity NPC294579
0.9307 High Similarity NPC144779
0.9303 High Similarity NPC470306
0.9268 High Similarity NPC471980
0.9265 High Similarity NPC477903
0.9257 High Similarity NPC475408
0.9257 High Similarity NPC471014
0.9212 High Similarity NPC62367
0.9206 High Similarity NPC475648
0.9167 High Similarity NPC216428
0.9158 High Similarity NPC264674
0.9147 High Similarity NPC170751
0.9113 High Similarity NPC477909
0.9113 High Similarity NPC42678
0.9113 High Similarity NPC477907
0.9078 High Similarity NPC477912
0.9057 High Similarity NPC35208
0.9057 High Similarity NPC475426
0.9043 High Similarity NPC211920
0.9038 High Similarity NPC477899
0.9038 High Similarity NPC477902
0.9038 High Similarity NPC477900
0.9034 High Similarity NPC235364
0.9005 High Similarity NPC150698
0.9005 High Similarity NPC96801
0.8966 High Similarity NPC472553
0.8952 High Similarity NPC475601
0.8952 High Similarity NPC124029
0.8947 High Similarity NPC26881
0.8937 High Similarity NPC477901
0.8905 High Similarity NPC148860
0.8889 High Similarity NPC472555
0.8818 High Similarity NPC304179
0.8818 High Similarity NPC48042
0.8818 High Similarity NPC472550
0.8792 High Similarity NPC477908
0.8792 High Similarity NPC206343
0.8786 High Similarity NPC319128
0.8785 High Similarity NPC469748
0.8779 High Similarity NPC91125
0.8762 High Similarity NPC477911
0.8744 High Similarity NPC477910
0.8738 High Similarity NPC477906
0.8696 High Similarity NPC228331
0.8676 High Similarity NPC63041
0.8667 High Similarity NPC53255
0.8667 High Similarity NPC85879
0.8628 High Similarity NPC13603
0.8599 High Similarity NPC280473
0.8599 High Similarity NPC323551
0.8558 High Similarity NPC41724
0.8558 High Similarity NPC51008
0.8529 High Similarity NPC289086
0.8525 High Similarity NPC213143
0.8502 High Similarity NPC475301
0.8502 High Similarity NPC326930
0.8442 Intermediate Similarity NPC471978
0.8426 Intermediate Similarity NPC285411
0.8426 Intermediate Similarity NPC14116
0.8421 Intermediate Similarity NPC476467
0.8387 Intermediate Similarity NPC311196
0.8387 Intermediate Similarity NPC134384
0.8362 Intermediate Similarity NPC328928
0.8356 Intermediate Similarity NPC475533
0.8355 Intermediate Similarity NPC473833
0.8333 Intermediate Similarity NPC471979
0.8319 Intermediate Similarity NPC324619
0.8319 Intermediate Similarity NPC475315
0.8294 Intermediate Similarity NPC165837
0.8235 Intermediate Similarity NPC238278
0.823 Intermediate Similarity NPC476090
0.823 Intermediate Similarity NPC148896
0.823 Intermediate Similarity NPC471013
0.823 Intermediate Similarity NPC180668
0.8224 Intermediate Similarity NPC187494
0.8216 Intermediate Similarity NPC193361
0.8216 Intermediate Similarity NPC62844
0.8199 Intermediate Similarity NPC40919
0.8199 Intermediate Similarity NPC470189
0.8155 Intermediate Similarity NPC470279
0.8143 Intermediate Similarity NPC470190
0.814 Intermediate Similarity NPC319556
0.8139 Intermediate Similarity NPC471015
0.8104 Intermediate Similarity NPC472752
0.8087 Intermediate Similarity NPC10904
0.8082 Intermediate Similarity NPC233727
0.8047 Intermediate Similarity NPC30570
0.8047 Intermediate Similarity NPC207531
0.8009 Intermediate Similarity NPC475835
0.8009 Intermediate Similarity NPC162812
0.7991 Intermediate Similarity NPC292517
0.7951 Intermediate Similarity NPC103230
0.7788 Intermediate Similarity NPC471004
0.771 Intermediate Similarity NPC309498
0.7639 Intermediate Similarity NPC470280
0.7638 Intermediate Similarity NPC249614
0.76 Intermediate Similarity NPC191310
0.7594 Intermediate Similarity NPC123395
0.7554 Intermediate Similarity NPC37473
0.7545 Intermediate Similarity NPC253314
0.75 Intermediate Similarity NPC111732
0.7488 Intermediate Similarity NPC135950
0.7478 Intermediate Similarity NPC233334
0.7467 Intermediate Similarity NPC24019
0.7458 Intermediate Similarity NPC124313
0.7457 Intermediate Similarity NPC108342
0.7446 Intermediate Similarity NPC70155
0.743 Intermediate Similarity NPC103361
0.7425 Intermediate Similarity NPC182907
0.7425 Intermediate Similarity NPC189903
0.7414 Intermediate Similarity NPC90875
0.7409 Intermediate Similarity NPC314834
0.7383 Intermediate Similarity NPC320748
0.7383 Intermediate Similarity NPC324245
0.7377 Intermediate Similarity NPC191489
0.7373 Intermediate Similarity NPC207283
0.7373 Intermediate Similarity NPC84164
0.7361 Intermediate Similarity NPC32451
0.7361 Intermediate Similarity NPC328559
0.7356 Intermediate Similarity NPC282103
0.7353 Intermediate Similarity NPC107123
0.7342 Intermediate Similarity NPC318299
0.733 Intermediate Similarity NPC470020
0.7328 Intermediate Similarity NPC88923
0.7328 Intermediate Similarity NPC315634
0.7328 Intermediate Similarity NPC100734
0.7319 Intermediate Similarity NPC166722
0.7315 Intermediate Similarity NPC79223
0.7309 Intermediate Similarity NPC236668
0.7309 Intermediate Similarity NPC317752
0.7308 Intermediate Similarity NPC207851
0.7303 Intermediate Similarity NPC183537
0.7296 Intermediate Similarity NPC22481
0.729 Intermediate Similarity NPC109922
0.7281 Intermediate Similarity NPC210434
0.7277 Intermediate Similarity NPC146976
0.7273 Intermediate Similarity NPC315545
0.7273 Intermediate Similarity NPC314297
0.7273 Intermediate Similarity NPC156044
0.7269 Intermediate Similarity NPC140311
0.7268 Intermediate Similarity NPC84347
0.7265 Intermediate Similarity NPC284685
0.7257 Intermediate Similarity NPC210296
0.7257 Intermediate Similarity NPC119134
0.7256 Intermediate Similarity NPC329024
0.7251 Intermediate Similarity NPC44354
0.7241 Intermediate Similarity NPC278525
0.7227 Intermediate Similarity NPC313796
0.7227 Intermediate Similarity NPC238457
0.7227 Intermediate Similarity NPC313345

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC477788 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
0.8194 Intermediate Similarity NPD8468 Phase 2
0.8071 Intermediate Similarity NPD8304 Clinical (unspecified phase)
0.7913 Intermediate Similarity NPD5975 Clinical (unspecified phase)
0.7686 Intermediate Similarity NPD5891 Approved
0.7678 Intermediate Similarity NPD6661 Clinical (unspecified phase)
0.7581 Intermediate Similarity NPD3947 Discontinued
0.7534 Intermediate Similarity NPD4417 Approved
0.7534 Intermediate Similarity NPD7927 Clinical (unspecified phase)
0.75 Intermediate Similarity NPD7396 Approved
0.7466 Intermediate Similarity NPD3794 Approved
0.7466 Intermediate Similarity NPD3795 Approved
0.7443 Intermediate Similarity NPD4506 Discontinued
0.7407 Intermediate Similarity NPD5721 Clinical (unspecified phase)
0.7399 Intermediate Similarity NPD3389 Approved
0.7399 Intermediate Similarity NPD3393 Approved
0.7399 Intermediate Similarity NPD3394 Approved
0.7397 Intermediate Similarity NPD2509 Approved
0.7397 Intermediate Similarity NPD2510 Approved
0.7385 Intermediate Similarity NPD7010 Phase 3
0.7378 Intermediate Similarity NPD6770 Approved
0.7377 Intermediate Similarity NPD7708 Approved
0.736 Intermediate Similarity NPD820 Phase 3
0.7333 Intermediate Similarity NPD7234 Approved
0.7333 Intermediate Similarity NPD7233 Approved
0.7328 Intermediate Similarity NPD7803 Approved
0.73 Intermediate Similarity NPD1483 Discontinued
0.7294 Intermediate Similarity NPD2121 Clinical (unspecified phase)
0.7265 Intermediate Similarity NPD7069 Discontinued
0.7265 Intermediate Similarity NPD7956 Approved
0.7265 Intermediate Similarity NPD7955 Approved
0.726 Intermediate Similarity NPD6987 Phase 1
0.7222 Intermediate Similarity NPD4987 Clinical (unspecified phase)
0.722 Intermediate Similarity NPD5475 Discontinued
0.7214 Intermediate Similarity NPD6635 Approved
0.7143 Intermediate Similarity NPD7886 Phase 2
0.7143 Intermediate Similarity NPD7885 Phase 2
0.7118 Intermediate Similarity NPD3280 Approved
0.7111 Intermediate Similarity NPD6657 Clinical (unspecified phase)
0.7104 Intermediate Similarity NPD6323 Clinical (unspecified phase)
0.7094 Intermediate Similarity NPD5801 Clinical (unspecified phase)
0.7087 Intermediate Similarity NPD4301 Approved
0.7061 Intermediate Similarity NPD8327 Clinical (unspecified phase)
0.7061 Intermediate Similarity NPD8326 Phase 3
0.7061 Intermediate Similarity NPD8325 Phase 3
0.7054 Intermediate Similarity NPD6529 Discontinued
0.7043 Intermediate Similarity NPD8479 Phase 2
0.7042 Intermediate Similarity NPD6790 Phase 1
0.7039 Intermediate Similarity NPD485 Clinical (unspecified phase)
0.7031 Intermediate Similarity NPD7878 Phase 2
0.7021 Intermediate Similarity NPD8052 Clinical (unspecified phase)
0.7005 Intermediate Similarity NPD9271 Approved
0.7 Intermediate Similarity NPD7404 Approved
0.6992 Remote Similarity NPD7688 Phase 1
0.6986 Remote Similarity NPD53 Approved
0.6986 Remote Similarity NPD7777 Approved
0.6986 Remote Similarity NPD7778 Approved
0.698 Remote Similarity NPD5482 Discontinued
0.698 Remote Similarity NPD6525 Clinical (unspecified phase)
0.6977 Remote Similarity NPD8063 Discontinued
0.6951 Remote Similarity NPD5901 Discontinued
0.6948 Remote Similarity NPD4889 Approved
0.6944 Remote Similarity NPD2336 Approved
0.6912 Remote Similarity NPD3924 Approved
0.6912 Remote Similarity NPD3923 Approved
0.6912 Remote Similarity NPD3922 Approved
0.6912 Remote Similarity NPD3921 Approved
0.6905 Remote Similarity NPD6642 Approved
0.6905 Remote Similarity NPD6641 Approved
0.6901 Remote Similarity NPD7417 Discontinued
0.6895 Remote Similarity NPD7061 Clinical (unspecified phase)
0.6885 Remote Similarity NPD5483 Clinical (unspecified phase)
0.6875 Remote Similarity NPD2831 Approved
0.6875 Remote Similarity NPD3006 Discontinued
0.6861 Remote Similarity NPD7187 Phase 2
0.6849 Remote Similarity NPD4427 Phase 2
0.6847 Remote Similarity NPD4501 Approved
0.6847 Remote Similarity NPD6479 Discontinued
0.6847 Remote Similarity NPD2582 Approved
0.6847 Remote Similarity NPD4500 Approved
0.6847 Remote Similarity NPD2581 Approved
0.6844 Remote Similarity NPD6732 Clinical (unspecified phase)
0.6844 Remote Similarity NPD4862 Clinical (unspecified phase)
0.6835 Remote Similarity NPD4376 Phase 3
0.683 Remote Similarity NPD6176 Phase 1
0.6826 Remote Similarity NPD7707 Approved
0.6825 Remote Similarity NPD5751 Clinical (unspecified phase)
0.682 Remote Similarity NPD6281 Approved
0.6818 Remote Similarity NPD2307 Discontinued
0.6813 Remote Similarity NPD8091 Phase 3
0.6812 Remote Similarity NPD3816 Phase 1
0.6812 Remote Similarity NPD5866 Approved
0.6812 Remote Similarity NPD3815 Phase 1
0.6807 Remote Similarity NPD4952 Phase 3
0.6806 Remote Similarity NPD4948 Discontinued
0.6798 Remote Similarity NPD7862 Clinical (unspecified phase)
0.6791 Remote Similarity NPD7424 Clinical (unspecified phase)
0.679 Remote Similarity NPD2921 Clinical (unspecified phase)
0.6786 Remote Similarity NPD6477 Clinical (unspecified phase)
0.6784 Remote Similarity NPD7191 Phase 2
0.6784 Remote Similarity NPD7947 Clinical (unspecified phase)
0.6783 Remote Similarity NPD7571 Clinical (unspecified phase)
0.678 Remote Similarity NPD3925 Approved
0.6777 Remote Similarity NPD5805 Approved
0.6771 Remote Similarity NPD4600 Approved
0.6771 Remote Similarity NPD4601 Approved
0.6769 Remote Similarity NPD7470 Discontinued
0.6767 Remote Similarity NPD8000 Clinical (unspecified phase)
0.6766 Remote Similarity NPD6995 Phase 1
0.6759 Remote Similarity NPD6228 Discontinued
0.6753 Remote Similarity NPD8112 Clinical (unspecified phase)
0.6752 Remote Similarity NPD1996 Discontinued
0.6751 Remote Similarity NPD8289 Discontinued
0.6738 Remote Similarity NPD7395 Discontinued
0.6738 Remote Similarity NPD4429 Discontinued
0.6736 Remote Similarity NPD5022 Discontinued
0.6735 Remote Similarity NPD6716 Phase 1
0.6732 Remote Similarity NPD1630 Approved
0.6728 Remote Similarity NPD6257 Clinical (unspecified phase)
0.6726 Remote Similarity NPD3946 Clinical (unspecified phase)
0.6725 Remote Similarity NPD7998 Clinical (unspecified phase)
0.6722 Remote Similarity NPD4373 Phase 2
0.6719 Remote Similarity NPD5450 Discontinued
0.6712 Remote Similarity NPD5003 Discontinued
0.6712 Remote Similarity NPD8485 Approved
0.6708 Remote Similarity NPD6962 Phase 2
0.6701 Remote Similarity NPD107 Approved
0.6698 Remote Similarity NPD3238 Discontinued
0.6696 Remote Similarity NPD4396 Clinical (unspecified phase)
0.6696 Remote Similarity NPD4901 Clinical (unspecified phase)
0.6696 Remote Similarity NPD8248 Clinical (unspecified phase)
0.6696 Remote Similarity NPD7958 Clinical (unspecified phase)
0.6696 Remote Similarity NPD7001 Phase 3
0.6696 Remote Similarity NPD7957 Phase 1
0.6695 Remote Similarity NPD8356 Approved
0.6693 Remote Similarity NPD4926 Clinical (unspecified phase)
0.6681 Remote Similarity NPD7426 Phase 1
0.6681 Remote Similarity NPD5513 Phase 2
0.6679 Remote Similarity NPD8467 Approved
0.6679 Remote Similarity NPD8466 Approved
0.6679 Remote Similarity NPD8465 Approved
0.6667 Remote Similarity NPD3371 Approved
0.6667 Remote Similarity NPD2753 Discontinued
0.6667 Remote Similarity NPD4499 Approved
0.6667 Remote Similarity NPD6226 Phase 3
0.6667 Remote Similarity NPD8350 Clinical (unspecified phase)
0.6653 Remote Similarity NPD8100 Phase 3
0.6653 Remote Similarity NPD6741 Clinical (unspecified phase)
0.6653 Remote Similarity NPD6292 Clinical (unspecified phase)
0.6652 Remote Similarity NPD4900 Clinical (unspecified phase)
0.6652 Remote Similarity NPD4526 Approved
0.6652 Remote Similarity NPD6999 Discontinued
0.6652 Remote Similarity NPD4528 Approved
0.6652 Remote Similarity NPD7000 Clinical (unspecified phase)
0.6652 Remote Similarity NPD4529 Approved
0.6651 Remote Similarity NPD6791 Phase 2
0.6638 Remote Similarity NPD7467 Discontinued
0.6635 Remote Similarity NPD5088 Discontinued
0.6635 Remote Similarity NPD1631 Approved
0.6634 Remote Similarity NPD6026 Approved
0.6626 Remote Similarity NPD6964 Approved
0.6626 Remote Similarity NPD6963 Approved
0.6624 Remote Similarity NPD3326 Clinical (unspecified phase)
0.6624 Remote Similarity NPD4989 Phase 2
0.6623 Remote Similarity NPD6567 Clinical (unspecified phase)
0.6622 Remote Similarity NPD8486 Clinical (unspecified phase)
0.6611 Remote Similarity NPD5640 Discontinued
0.661 Remote Similarity NPD6242 Discontinued
0.6609 Remote Similarity NPD5417 Clinical (unspecified phase)
0.66 Remote Similarity NPD8102 Discontinued
0.6596 Remote Similarity NPD5632 Approved
0.6594 Remote Similarity NPD5429 Discontinued
0.6594 Remote Similarity NPD7562 Approved
0.6591 Remote Similarity NPD8435 Approved
0.6591 Remote Similarity NPD8361 Approved
0.6591 Remote Similarity NPD8360 Approved
0.6586 Remote Similarity NPD5488 Discontinued
0.6584 Remote Similarity NPD6494 Phase 2
0.6583 Remote Similarity NPD8430 Approved
0.6583 Remote Similarity NPD3259 Approved
0.6583 Remote Similarity NPD7268 Clinical (unspecified phase)
0.6583 Remote Similarity NPD7994 Phase 2
0.6581 Remote Similarity NPD8160 Phase 2
0.6579 Remote Similarity NPD8460 Approved
0.6579 Remote Similarity NPD8459 Approved
0.6579 Remote Similarity NPD8425 Approved
0.6579 Remote Similarity NPD8426 Approved
0.6577 Remote Similarity NPD8364 Approved
0.6577 Remote Similarity NPD6361 Phase 2
0.6577 Remote Similarity NPD8363 Approved
0.6574 Remote Similarity NPD8101 Phase 3
0.6574 Remote Similarity NPD3386 Phase 2
0.6574 Remote Similarity NPD3178 Discontinued
0.6571 Remote Similarity NPD6446 Discontinued
0.657 Remote Similarity NPD8372 Clinical (unspecified phase)
0.6568 Remote Similarity NPD3763 Approved
0.6567 Remote Similarity NPD9074 Approved
0.6567 Remote Similarity NPD9075 Approved
0.6561 Remote Similarity NPD8463 Approved
0.656 Remote Similarity NPD6276 Discontinued
0.6559 Remote Similarity NPD7576 Discontinued

Structure

External Identifiers

PubChem CID   44566464
ChEMBL   CHEMBL442660
ZINC  

Physicochemical Properties

Molecular Weight:  865.32
ALogP:  -2.0378
MLogP:  4.32
XLogP:  6.175
# Rotatable Bonds:  23
Polar Surface Area:  232.52
# H-Bond Aceptor:  18
# H-Bond Donor:  0
# Rings:  6
# Heavy Atoms:  62

Download Data

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