Natural Product: NPC470486

Natural Product ID:  NPC470486
Common Name:   Ilicifoliunine A
IUPAC Name:  
Synonyms:   Ilicifoliunine A
Molecular Formula:   C41H47NO17
Standard InCHIKey:  CFVLRNWLPYMNOZ-ZFMWWAAGSA-N
Standard InCHI:  InChI=1S/C41H47NO17/c1-19-20(2)35(48)58-32-30(54-22(4)44)34(56-24(6)46)40(18-52-21(3)43)33(55-23(5)45)29(57-36(49)25-13-10-9-11-14-25)27-31(47)41(40,39(32,8)51)59-38(27,7)17-53-37(50)26-15-12-16-42-28(19)26/h9-16,19-20,27,29-34,47,51H,17-18H2,1-8H3/t19-,20-,27+,29-,30-,31+,32-,33+,34-,38-,39-,40+,41-/m0/s1
Canonical SMILES:  CC(=O)OC[C@]12[C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@H]3[C@]([C@@]42O[C@@]([C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)c1ccccc1)[C@H]4O)(C)COC(=O)c1c([C@H]([C@@H](C(=O)O3)C)C)nccc1)(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
NPO18922 Maytenus ilicifolia Species Celastraceae Eukaryota PMID[22559947]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT1219 Organism Leishmania chagasi Leishmania chagasi IC50 > 100000 nM 23376010
NPT634 Organism Leishmania amazonensis Leishmania amazonensis IC50 > 100000 nM 23376010
NPT580 Organism Trypanosoma cruzi Trypanosoma cruzi IC50 = 27700 nM 23376010
NPT2 Others Unspecified Ratio IC50 = 46.2 19128055
NPT2 Others Unspecified IC50 = 1282000 nM 19128055

  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 NPC470486 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 NPC471977
1.0 High Similarity NPC475644
1.0 High Similarity NPC471190
0.995 High Similarity NPC87152
0.995 High Similarity NPC476110
0.995 High Similarity NPC475600
0.995 High Similarity NPC475631
0.9901 High Similarity NPC473506
0.9854 High Similarity NPC30456
0.9851 High Similarity NPC475137
0.9851 High Similarity NPC475498
0.9805 High Similarity NPC475596
0.9805 High Similarity NPC475303
0.9802 High Similarity NPC76565
0.9755 High Similarity NPC122968
0.9755 High Similarity NPC328186
0.9755 High Similarity NPC228377
0.9755 High Similarity NPC477787
0.971 High Similarity NPC237702
0.9709 High Similarity NPC473689
0.9709 High Similarity NPC292416
0.9663 High Similarity NPC327769
0.9662 High Similarity NPC319880
0.9662 High Similarity NPC320324
0.9662 High Similarity NPC244839
0.9657 High Similarity NPC473850
0.9614 High Similarity NPC316841
0.9612 High Similarity NPC475362
0.9608 High Similarity NPC57797
0.9608 High Similarity NPC250807
0.9604 High Similarity NPC301368
0.9604 High Similarity NPC84815
0.9569 High Similarity NPC170751
0.9569 High Similarity NPC475406
0.9563 High Similarity NPC146824
0.9559 High Similarity NPC477788
0.9554 High Similarity NPC294579
0.9554 High Similarity NPC144779
0.9524 High Similarity NPC38959
0.9524 High Similarity NPC327904
0.9512 High Similarity NPC471980
0.9505 High Similarity NPC471016
0.9505 High Similarity NPC475408
0.9505 High Similarity NPC6981
0.9505 High Similarity NPC471014
0.9466 High Similarity NPC328154
0.9463 High Similarity NPC127026
0.9463 High Similarity NPC127720
0.9455 High Similarity NPC470306
0.9406 High Similarity NPC4421
0.939 High Similarity NPC253482
0.9384 High Similarity NPC35208
0.9384 High Similarity NPC475426
0.9363 High Similarity NPC62367
0.9317 High Similarity NPC216428
0.9282 High Similarity NPC211920
0.9279 High Similarity NPC477902
0.9268 High Similarity NPC75600
0.9268 High Similarity NPC473115
0.9268 High Similarity NPC473089
0.9268 High Similarity NPC158020
0.9268 High Similarity NPC6576
0.9268 High Similarity NPC212768
0.9265 High Similarity NPC477907
0.9265 High Similarity NPC477909
0.9265 High Similarity NPC42678
0.9259 High Similarity NPC475648
0.9242 High Similarity NPC150698
0.9242 High Similarity NPC96801
0.9227 High Similarity NPC477912
0.919 High Similarity NPC124029
0.9118 High Similarity NPC472553
0.91 High Similarity NPC475601
0.9052 High Similarity NPC148860
0.9043 High Similarity NPC477903
0.9038 High Similarity NPC472555
0.9019 High Similarity NPC469748
0.8986 High Similarity NPC477910
0.8972 High Similarity NPC477906
0.8971 High Similarity NPC472550
0.8971 High Similarity NPC48042
0.8971 High Similarity NPC304179
0.8942 High Similarity NPC206343
0.8942 High Similarity NPC477908
0.8937 High Similarity NPC264674
0.8937 High Similarity NPC319128
0.8922 High Similarity NPC63041
0.891 High Similarity NPC477911
0.8846 High Similarity NPC228331
0.8826 High Similarity NPC477900
0.8826 High Similarity NPC477899
0.8821 High Similarity NPC235364
0.8805 High Similarity NPC475301
0.8805 High Similarity NPC326930
0.8738 High Similarity NPC26881
0.8726 High Similarity NPC477901
0.8684 High Similarity NPC13603
0.866 High Similarity NPC476467
0.8658 High Similarity NPC328928
0.8652 High Similarity NPC473833
0.864 High Similarity NPC53255
0.864 High Similarity NPC85879
0.8578 High Similarity NPC471978
0.8578 High Similarity NPC91125
0.8496 Intermediate Similarity NPC475533
0.8486 Intermediate Similarity NPC14116
0.8486 Intermediate Similarity NPC285411
0.8458 Intermediate Similarity NPC324619
0.8458 Intermediate Similarity NPC475315
0.8451 Intermediate Similarity NPC476090
0.8447 Intermediate Similarity NPC311196
0.8447 Intermediate Similarity NPC134384
0.8396 Intermediate Similarity NPC323551
0.8396 Intermediate Similarity NPC280473
0.839 Intermediate Similarity NPC471979
0.8378 Intermediate Similarity NPC238278
0.837 Intermediate Similarity NPC180668
0.837 Intermediate Similarity NPC148896
0.837 Intermediate Similarity NPC471013
0.8357 Intermediate Similarity NPC51008
0.8357 Intermediate Similarity NPC41724
0.8355 Intermediate Similarity NPC471015
0.8341 Intermediate Similarity NPC472752
0.8333 Intermediate Similarity NPC213143
0.8325 Intermediate Similarity NPC289086
0.8279 Intermediate Similarity NPC30570
0.8241 Intermediate Similarity NPC162812
0.8227 Intermediate Similarity NPC233727
0.8225 Intermediate Similarity NPC10904
0.8224 Intermediate Similarity NPC292517
0.8134 Intermediate Similarity NPC470279
0.8102 Intermediate Similarity NPC165837
0.8075 Intermediate Similarity NPC475835
0.8037 Intermediate Similarity NPC187494
0.8028 Intermediate Similarity NPC62844
0.8028 Intermediate Similarity NPC193361
0.8009 Intermediate Similarity NPC470189
0.8009 Intermediate Similarity NPC40919
0.7955 Intermediate Similarity NPC319556
0.7953 Intermediate Similarity NPC470190
0.7944 Intermediate Similarity NPC309498
0.7864 Intermediate Similarity NPC207531
0.7848 Intermediate Similarity NPC253314
0.7773 Intermediate Similarity NPC471004
0.7768 Intermediate Similarity NPC37473
0.7762 Intermediate Similarity NPC103230
0.7757 Intermediate Similarity NPC32451
0.7757 Intermediate Similarity NPC328559
0.7727 Intermediate Similarity NPC111732
0.7617 Intermediate Similarity NPC320748
0.7617 Intermediate Similarity NPC324245
0.7557 Intermediate Similarity NPC314834
0.7556 Intermediate Similarity NPC141385
0.7546 Intermediate Similarity NPC79223
0.7535 Intermediate Similarity NPC317672
0.7523 Intermediate Similarity NPC109922
0.75 Intermediate Similarity NPC156044
0.7488 Intermediate Similarity NPC329024
0.7469 Intermediate Similarity NPC476516
0.7466 Intermediate Similarity NPC470280
0.7436 Intermediate Similarity NPC70155
0.7435 Intermediate Similarity NPC235885
0.7422 Intermediate Similarity NPC274842
0.7421 Intermediate Similarity NPC315545
0.7421 Intermediate Similarity NPC314297
0.7417 Intermediate Similarity NPC107123
0.7412 Intermediate Similarity NPC140311
0.7411 Intermediate Similarity NPC244856
0.7409 Intermediate Similarity NPC12944
0.7409 Intermediate Similarity NPC25442
0.7404 Intermediate Similarity NPC471997
0.7404 Intermediate Similarity NPC317010
0.7395 Intermediate Similarity NPC135950
0.7381 Intermediate Similarity NPC207851
0.7378 Intermediate Similarity NPC306644
0.7378 Intermediate Similarity NPC236424
0.7378 Intermediate Similarity NPC317752
0.7377 Intermediate Similarity NPC473441
0.7377 Intermediate Similarity NPC131273
0.7376 Intermediate Similarity NPC315638
0.7376 Intermediate Similarity NPC313345
0.7376 Intermediate Similarity NPC314855
0.7376 Intermediate Similarity NPC313796
0.7373 Intermediate Similarity NPC149708
0.7373 Intermediate Similarity NPC59033
0.7366 Intermediate Similarity NPC183537
0.7359 Intermediate Similarity NPC141428
0.7353 Intermediate Similarity NPC471583
0.7353 Intermediate Similarity NPC471782
0.7348 Intermediate Similarity NPC106593
0.7346 Intermediate Similarity NPC282103
0.7339 Intermediate Similarity NPC103361
0.7333 Intermediate Similarity NPC318299
0.7333 Intermediate Similarity NPC15406
0.7324 Intermediate Similarity NPC44354
0.7322 Intermediate Similarity NPC210296
0.7319 Intermediate Similarity NPC233334
0.7316 Intermediate Similarity NPC473667
0.7313 Intermediate Similarity NPC204491
0.7311 Intermediate Similarity NPC278540

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC470486 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
0.8578 High Similarity NPD8468 Phase 2
0.7871 Intermediate Similarity NPD8304 Clinical (unspecified phase)
0.781 Intermediate Similarity NPD5975 Clinical (unspecified phase)
0.7692 Intermediate Similarity NPD3794 Approved
0.7692 Intermediate Similarity NPD3795 Approved
0.7682 Intermediate Similarity NPD7927 Clinical (unspecified phase)
0.765 Intermediate Similarity NPD7396 Approved
0.7521 Intermediate Similarity NPD5891 Approved
0.7477 Intermediate Similarity NPD5721 Clinical (unspecified phase)
0.7389 Intermediate Similarity NPD3389 Approved
0.7389 Intermediate Similarity NPD3393 Approved
0.7389 Intermediate Similarity NPD3394 Approved
0.7387 Intermediate Similarity NPD2509 Approved
0.7387 Intermediate Similarity NPD2510 Approved
0.7364 Intermediate Similarity NPD1483 Discontinued
0.7339 Intermediate Similarity NPD6661 Clinical (unspecified phase)
0.7336 Intermediate Similarity NPD3280 Approved
0.7333 Intermediate Similarity NPD7069 Discontinued
0.733 Intermediate Similarity NPD6987 Phase 1
0.733 Intermediate Similarity NPD3947 Discontinued
0.7324 Intermediate Similarity NPD7233 Approved
0.7324 Intermediate Similarity NPD7234 Approved
0.7285 Intermediate Similarity NPD2121 Clinical (unspecified phase)
0.7281 Intermediate Similarity NPD8327 Clinical (unspecified phase)
0.7281 Intermediate Similarity NPD8326 Phase 3
0.7281 Intermediate Similarity NPD8325 Phase 3
0.722 Intermediate Similarity NPD7010 Phase 3
0.7215 Intermediate Similarity NPD53 Approved
0.7215 Intermediate Similarity NPD7778 Approved
0.7215 Intermediate Similarity NPD7777 Approved
0.7215 Intermediate Similarity NPD4987 Clinical (unspecified phase)
0.7212 Intermediate Similarity NPD4417 Approved
0.7178 Intermediate Similarity NPD820 Phase 3
0.7174 Intermediate Similarity NPD7878 Phase 2
0.7161 Intermediate Similarity NPD5801 Clinical (unspecified phase)
0.716 Intermediate Similarity NPD7708 Approved
0.713 Intermediate Similarity NPD8063 Discontinued
0.7124 Intermediate Similarity NPD4506 Discontinued
0.7124 Intermediate Similarity NPD6529 Discontinued
0.7115 Intermediate Similarity NPD7803 Approved
0.7069 Intermediate Similarity NPD6770 Approved
0.7067 Intermediate Similarity NPD6732 Clinical (unspecified phase)
0.7061 Intermediate Similarity NPD5475 Discontinued
0.7052 Intermediate Similarity NPD7955 Approved
0.7052 Intermediate Similarity NPD7956 Approved
0.7039 Intermediate Similarity NPD6635 Approved
0.7039 Intermediate Similarity NPD8479 Phase 2
0.7037 Intermediate Similarity NPD7417 Discontinued
0.7031 Intermediate Similarity NPD6657 Clinical (unspecified phase)
0.7022 Intermediate Similarity NPD6323 Clinical (unspecified phase)
0.7 Intermediate Similarity NPD4427 Phase 2
0.6996 Remote Similarity NPD7886 Phase 2
0.6996 Remote Similarity NPD7885 Phase 2
0.6983 Remote Similarity NPD8000 Clinical (unspecified phase)
0.6981 Remote Similarity NPD6641 Approved
0.6981 Remote Similarity NPD6642 Approved
0.6976 Remote Similarity NPD6525 Clinical (unspecified phase)
0.697 Remote Similarity NPD7707 Approved
0.6962 Remote Similarity NPD8289 Discontinued
0.6952 Remote Similarity NPD485 Clinical (unspecified phase)
0.6937 Remote Similarity NPD8485 Approved
0.6936 Remote Similarity NPD4301 Approved
0.6933 Remote Similarity NPD7187 Phase 2
0.692 Remote Similarity NPD8248 Clinical (unspecified phase)
0.6916 Remote Similarity NPD4901 Clinical (unspecified phase)
0.6901 Remote Similarity NPD5751 Clinical (unspecified phase)
0.6892 Remote Similarity NPD7061 Clinical (unspecified phase)
0.6881 Remote Similarity NPD4948 Discontinued
0.6878 Remote Similarity NPD4529 Approved
0.6878 Remote Similarity NPD4528 Approved
0.6878 Remote Similarity NPD4526 Approved
0.6877 Remote Similarity NPD8091 Phase 3
0.6875 Remote Similarity NPD5022 Discontinued
0.6875 Remote Similarity NPD8052 Clinical (unspecified phase)
0.6872 Remote Similarity NPD5901 Discontinued
0.6872 Remote Similarity NPD3006 Discontinued
0.687 Remote Similarity NPD4900 Clinical (unspecified phase)
0.6864 Remote Similarity NPD2336 Approved
0.6861 Remote Similarity NPD5003 Discontinued
0.6858 Remote Similarity NPD6477 Clinical (unspecified phase)
0.6856 Remote Similarity NPD7947 Clinical (unspecified phase)
0.6853 Remote Similarity NPD7571 Clinical (unspecified phase)
0.6851 Remote Similarity NPD7404 Approved
0.6846 Remote Similarity NPD6962 Phase 2
0.6844 Remote Similarity NPD4396 Clinical (unspecified phase)
0.6844 Remote Similarity NPD8486 Clinical (unspecified phase)
0.6842 Remote Similarity NPD4862 Clinical (unspecified phase)
0.684 Remote Similarity NPD7470 Discontinued
0.6835 Remote Similarity NPD6995 Phase 1
0.6835 Remote Similarity NPD8356 Approved
0.6833 Remote Similarity NPD4376 Phase 3
0.6832 Remote Similarity NPD9271 Approved
0.6829 Remote Similarity NPD6790 Phase 1
0.6824 Remote Similarity NPD8112 Clinical (unspecified phase)
0.6818 Remote Similarity NPD6281 Approved
0.6818 Remote Similarity NPD8435 Approved
0.6818 Remote Similarity NPD8361 Approved
0.6818 Remote Similarity NPD8360 Approved
0.681 Remote Similarity NPD5866 Approved
0.6809 Remote Similarity NPD7395 Discontinued
0.6802 Remote Similarity NPD6716 Phase 1
0.6797 Remote Similarity NPD7998 Clinical (unspecified phase)
0.6797 Remote Similarity NPD7862 Clinical (unspecified phase)
0.6796 Remote Similarity NPD6026 Approved
0.6792 Remote Similarity NPD7268 Clinical (unspecified phase)
0.6791 Remote Similarity NPD5398 Clinical (unspecified phase)
0.679 Remote Similarity NPD4373 Phase 2
0.6789 Remote Similarity NPD4889 Approved
0.6777 Remote Similarity NPD7688 Phase 1
0.6777 Remote Similarity NPD8372 Clinical (unspecified phase)
0.6773 Remote Similarity NPD5482 Discontinued
0.677 Remote Similarity NPD4601 Approved
0.677 Remote Similarity NPD4600 Approved
0.6769 Remote Similarity NPD7957 Phase 1
0.6769 Remote Similarity NPD7001 Phase 3
0.6769 Remote Similarity NPD7958 Clinical (unspecified phase)
0.6769 Remote Similarity NPD8363 Approved
0.6769 Remote Similarity NPD8364 Approved
0.6766 Remote Similarity NPD4989 Phase 2
0.676 Remote Similarity NPD6276 Discontinued
0.6757 Remote Similarity NPD3924 Approved
0.6757 Remote Similarity NPD3923 Approved
0.6757 Remote Similarity NPD3922 Approved
0.6757 Remote Similarity NPD3921 Approved
0.675 Remote Similarity NPD5640 Discontinued
0.675 Remote Similarity NPD7426 Phase 1
0.6742 Remote Similarity NPD8466 Approved
0.6742 Remote Similarity NPD8465 Approved
0.6742 Remote Similarity NPD8467 Approved
0.6741 Remote Similarity NPD2307 Discontinued
0.6727 Remote Similarity NPD8424 Clinical (unspecified phase)
0.6727 Remote Similarity NPD6791 Phase 2
0.6726 Remote Similarity NPD6999 Discontinued
0.6726 Remote Similarity NPD7000 Clinical (unspecified phase)
0.6725 Remote Similarity NPD2831 Approved
0.6722 Remote Similarity NPD8430 Approved
0.6718 Remote Similarity NPD8365 Clinical (unspecified phase)
0.6714 Remote Similarity NPD5088 Discontinued
0.671 Remote Similarity NPD7191 Phase 2
0.6708 Remote Similarity NPD3925 Approved
0.6707 Remote Similarity NPD5805 Approved
0.6706 Remote Similarity NPD8101 Phase 3
0.6696 Remote Similarity NPD6479 Discontinued
0.6696 Remote Similarity NPD7944 Discontinued
0.6695 Remote Similarity NPD3326 Clinical (unspecified phase)
0.6694 Remote Similarity NPD7576 Discontinued
0.6683 Remote Similarity NPD2581 Approved
0.6683 Remote Similarity NPD2582 Approved
0.6681 Remote Similarity NPD6176 Phase 1
0.668 Remote Similarity NPD5483 Clinical (unspecified phase)
0.6667 Remote Similarity NPD8470 Clinical (unspecified phase)
0.6667 Remote Similarity NPD3815 Phase 1
0.6667 Remote Similarity NPD5429 Discontinued
0.6667 Remote Similarity NPD1573 Approved
0.6667 Remote Similarity NPD7562 Approved
0.6667 Remote Similarity NPD2564 Approved
0.6667 Remote Similarity NPD3354 Phase 2
0.6667 Remote Similarity NPD4952 Phase 3
0.6667 Remote Similarity NPD1575 Approved
0.6667 Remote Similarity NPD3816 Phase 1
0.6667 Remote Similarity NPD2565 Phase 2
0.6667 Remote Similarity NPD8412 Phase 1
0.6653 Remote Similarity NPD8160 Phase 2
0.6653 Remote Similarity NPD6494 Phase 2
0.6653 Remote Similarity NPD5488 Discontinued
0.6653 Remote Similarity NPD4086 Phase 1
0.6653 Remote Similarity NPD6553 Clinical (unspecified phase)
0.6653 Remote Similarity NPD7558 Phase 2
0.6653 Remote Similarity NPD6292 Clinical (unspecified phase)
0.6652 Remote Similarity NPD6204 Clinical (unspecified phase)
0.6652 Remote Similarity NPD6361 Phase 2
0.6651 Remote Similarity NPD3178 Discontinued
0.665 Remote Similarity NPD9074 Approved
0.665 Remote Similarity NPD9075 Approved
0.6642 Remote Similarity NPD8426 Approved
0.6642 Remote Similarity NPD8460 Approved
0.6642 Remote Similarity NPD8459 Approved
0.6642 Remote Similarity NPD8425 Approved
0.664 Remote Similarity NPD8409 Suspended
0.6638 Remote Similarity NPD8423 Phase 2
0.6638 Remote Similarity NPD8399 Phase 1
0.6636 Remote Similarity NPD7424 Clinical (unspecified phase)
0.6636 Remote Similarity NPD6739 Clinical (unspecified phase)
0.6635 Remote Similarity NPD1631 Approved
0.6628 Remote Similarity NPD6228 Discontinued
0.6627 Remote Similarity NPD8370 Discontinued
0.6627 Remote Similarity NPD8463 Approved
0.6626 Remote Similarity NPD7807 Clinical (unspecified phase)
0.6624 Remote Similarity NPD7703 Clinical (unspecified phase)
0.6624 Remote Similarity NPD5416 Discontinued
0.6619 Remote Similarity NPD2511 Approved
0.6617 Remote Similarity NPD8429 Approved
0.6617 Remote Similarity NPD8427 Approved
0.6617 Remote Similarity NPD8428 Approved
0.6615 Remote Similarity NPD7169 Suspended
0.6611 Remote Similarity NPD6242 Discontinued
0.6611 Remote Similarity NPD1996 Discontinued
0.661 Remote Similarity NPD5417 Clinical (unspecified phase)
0.661 Remote Similarity NPD4897 Phase 2
0.6601 Remote Similarity NPD8102 Discontinued

Structure

External Identifiers

PubChem CID   70684078
ChEMBL   CHEMBL2047340
ZINC  

Physicochemical Properties

Molecular Weight:  825.28
ALogP:  -2.1754
MLogP:  3.99
XLogP:  3.891
# Rotatable Bonds:  22
Polar Surface Area:  246.68
# H-Bond Aceptor:  18
# H-Bond Donor:  2
# Rings:  6
# Heavy Atoms:  59

Download Data

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