Natural Product: NPC328824

Natural Product ID:  NPC328824
Common Name:   Buxalongifolamidine
IUPAC Name:  
Synonyms:   Buxalongifolamidine
Molecular Formula:   C35H50N2O5
Standard InCHIKey:  SQULXMOMDPJQNT-QCFSPYGNSA-N
Standard InCHI:  InChI=1S/C35H50N2O5/c1-22(37(6)7)30-27(42-23(2)39)20-34(5)26-13-14-28-32(3,21-38)29(36-31(40)24-11-9-8-10-12-24)16-18-35(28,41)19-25(26)15-17-33(30,34)4/h8-12,15-16,18,22,26-30,38,41H,13-14,17,19-21H2,1-7H3,(H,36,40)/t22-,26+,27+,28-,29-,30-,32-,33+,34-,35-/m0/s1
Canonical SMILES:  OC[C@]1(C)[C@H](C=C[C@]2([C@H]1CC[C@@H]1C(=CC[C@]3([C@@]1(C)C[C@H]([C@@H]3[C@@H](N(C)C)C)OC(=O)C)C)C2)O)N=C(c1ccccc1)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
NPO26132 Buxus natalensis Species Buxaceae Eukaryota uMhalanga Rocks nature reserve, Durban, South Africa 2007-FEB PMID[20954721]
NPO26132 Buxus natalensis Species Buxaceae Eukaryota bark PMID[20954721]
NPO6372 Buxus longifolia Species Buxaceae Eukaryota PMID[20954721]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT204 Individual Protein Acetylcholinesterase Homo sapiens IC50 = 30200 nM 20954721

  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 NPC328824 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
0.971 High Similarity NPC476757
0.9286 High Similarity NPC44649
0.9149 High Similarity NPC475578
0.8725 High Similarity NPC217801
0.8487 Intermediate Similarity NPC235460
0.8483 Intermediate Similarity NPC473922
0.8355 Intermediate Similarity NPC93343
0.8261 Intermediate Similarity NPC203005
0.8239 Intermediate Similarity NPC3202
0.8158 Intermediate Similarity NPC275839
0.7931 Intermediate Similarity NPC132847
0.7911 Intermediate Similarity NPC476750
0.7888 Intermediate Similarity NPC476749
0.7687 Intermediate Similarity NPC64897
0.7687 Intermediate Similarity NPC90693
0.766 Intermediate Similarity NPC109151
0.7483 Intermediate Similarity NPC153007
0.7434 Intermediate Similarity NPC239770
0.7386 Intermediate Similarity NPC108852
0.7386 Intermediate Similarity NPC261709
0.7386 Intermediate Similarity NPC111586
0.7379 Intermediate Similarity NPC472414
0.7361 Intermediate Similarity NPC472415
0.7347 Intermediate Similarity NPC71271
0.7267 Intermediate Similarity NPC313663
0.7237 Intermediate Similarity NPC478140
0.7211 Intermediate Similarity NPC278097
0.72 Intermediate Similarity NPC42423
0.7153 Intermediate Similarity NPC190663
0.7134 Intermediate Similarity NPC262216
0.7107 Intermediate Similarity NPC94602
0.7105 Intermediate Similarity NPC228511
0.7089 Intermediate Similarity NPC31171
0.7089 Intermediate Similarity NPC237240
0.7059 Intermediate Similarity NPC113325
0.7059 Intermediate Similarity NPC279045
0.7055 Intermediate Similarity NPC160493
0.7025 Intermediate Similarity NPC49565
0.702 Intermediate Similarity NPC183722
0.7013 Intermediate Similarity NPC208725
0.7 Intermediate Similarity NPC116057
0.7 Intermediate Similarity NPC472413
0.6957 Remote Similarity NPC201692
0.6919 Remote Similarity NPC476751
0.6914 Remote Similarity NPC470274
0.6913 Remote Similarity NPC4974
0.6887 Remote Similarity NPC295478
0.6886 Remote Similarity NPC73644
0.6886 Remote Similarity NPC156348
0.6875 Remote Similarity NPC242764
0.6875 Remote Similarity NPC105141
0.6863 Remote Similarity NPC246913
0.6863 Remote Similarity NPC246079
0.6857 Remote Similarity NPC292758
0.6857 Remote Similarity NPC65855
0.6832 Remote Similarity NPC173934
0.6824 Remote Similarity NPC278887
0.6821 Remote Similarity NPC210950
0.6821 Remote Similarity NPC199738
0.6818 Remote Similarity NPC475962
0.6795 Remote Similarity NPC175870
0.6792 Remote Similarity NPC475128
0.6776 Remote Similarity NPC40488
0.6772 Remote Similarity NPC197921
0.677 Remote Similarity NPC260194
0.6765 Remote Similarity NPC71205
0.6757 Remote Similarity NPC476184
0.6757 Remote Similarity NPC476281
0.6755 Remote Similarity NPC65310
0.6746 Remote Similarity NPC67080
0.6733 Remote Similarity NPC77691
0.6733 Remote Similarity NPC473938
0.6733 Remote Similarity NPC476260
0.6733 Remote Similarity NPC476241
0.673 Remote Similarity NPC57976
0.673 Remote Similarity NPC91953
0.6728 Remote Similarity NPC473541
0.6711 Remote Similarity NPC317474
0.6711 Remote Similarity NPC291027
0.6711 Remote Similarity NPC169485
0.6711 Remote Similarity NPC84281
0.6711 Remote Similarity NPC213126
0.6709 Remote Similarity NPC243893
0.6691 Remote Similarity NPC211551
0.6691 Remote Similarity NPC471133
0.6689 Remote Similarity NPC45777
0.6689 Remote Similarity NPC476125
0.6689 Remote Similarity NPC80150
0.6689 Remote Similarity NPC470585
0.6689 Remote Similarity NPC47667
0.6689 Remote Similarity NPC476179
0.6689 Remote Similarity NPC476183
0.6689 Remote Similarity NPC477061
0.6686 Remote Similarity NPC469462
0.6685 Remote Similarity NPC327699
0.6667 Remote Similarity NPC310467
0.6667 Remote Similarity NPC182333
0.6667 Remote Similarity NPC163578
0.6667 Remote Similarity NPC476278
0.6667 Remote Similarity NPC108276
0.6667 Remote Similarity NPC254233
0.6667 Remote Similarity NPC273336
0.6667 Remote Similarity NPC15506
0.6644 Remote Similarity NPC470820
0.6643 Remote Similarity NPC191215
0.6643 Remote Similarity NPC274089
0.6642 Remote Similarity NPC469457
0.663 Remote Similarity NPC205
0.663 Remote Similarity NPC281470
0.663 Remote Similarity NPC172769
0.663 Remote Similarity NPC184195
0.663 Remote Similarity NPC166521
0.663 Remote Similarity NPC124690
0.6625 Remote Similarity NPC469360
0.6624 Remote Similarity NPC203486
0.6623 Remote Similarity NPC69496
0.6619 Remote Similarity NPC194390
0.6619 Remote Similarity NPC88267
0.6619 Remote Similarity NPC113326
0.6619 Remote Similarity NPC224610
0.6612 Remote Similarity NPC40539
0.6608 Remote Similarity NPC471394
0.6608 Remote Similarity NPC293164
0.6604 Remote Similarity NPC262324
0.6601 Remote Similarity NPC5486
0.66 Remote Similarity NPC474862
0.6599 Remote Similarity NPC169328
0.6594 Remote Similarity NPC50815
0.6594 Remote Similarity NPC318154
0.6584 Remote Similarity NPC471862
0.6582 Remote Similarity NPC471864
0.6582 Remote Similarity NPC11266
0.6581 Remote Similarity NPC288290
0.6579 Remote Similarity NPC474532
0.6577 Remote Similarity NPC478016
0.6577 Remote Similarity NPC478015
0.6577 Remote Similarity NPC478014
0.6575 Remote Similarity NPC9274
0.6566 Remote Similarity NPC4108
0.6564 Remote Similarity NPC471139
0.6558 Remote Similarity NPC58061
0.6554 Remote Similarity NPC237420
0.6552 Remote Similarity NPC1986
0.6552 Remote Similarity NPC474544
0.6543 Remote Similarity NPC266741
0.6538 Remote Similarity NPC72915
0.6534 Remote Similarity NPC158277
0.6531 Remote Similarity NPC212891
0.6531 Remote Similarity NPC472862
0.6524 Remote Similarity NPC313414
0.6522 Remote Similarity NPC228400
0.6522 Remote Similarity NPC161069
0.6522 Remote Similarity NPC473300
0.6522 Remote Similarity NPC139243
0.6522 Remote Similarity NPC79921
0.6522 Remote Similarity NPC453583
0.6522 Remote Similarity NPC214200
0.6522 Remote Similarity NPC475336
0.6522 Remote Similarity NPC116742
0.6519 Remote Similarity NPC28836
0.6513 Remote Similarity NPC470815
0.6513 Remote Similarity NPC472373
0.6509 Remote Similarity NPC207675
0.6509 Remote Similarity NPC212699
0.6506 Remote Similarity NPC472936
0.6506 Remote Similarity NPC472937
0.6506 Remote Similarity NPC472938
0.6503 Remote Similarity NPC81026
0.65 Remote Similarity NPC315794
0.6497 Remote Similarity NPC233910
0.6497 Remote Similarity NPC88378
0.6497 Remote Similarity NPC233692
0.6497 Remote Similarity NPC245836
0.6497 Remote Similarity NPC211713
0.649 Remote Similarity NPC475328
0.6486 Remote Similarity NPC45794
0.6486 Remote Similarity NPC67246
0.6486 Remote Similarity NPC33372
0.6485 Remote Similarity NPC312393
0.6485 Remote Similarity NPC132771
0.6483 Remote Similarity NPC242957
0.6483 Remote Similarity NPC306977
0.6483 Remote Similarity NPC287055
0.6483 Remote Similarity NPC206414
0.6483 Remote Similarity NPC273814
0.6481 Remote Similarity NPC470617
0.6481 Remote Similarity NPC471516
0.6481 Remote Similarity NPC470616
0.6479 Remote Similarity NPC472980
0.6478 Remote Similarity NPC127741
0.6478 Remote Similarity NPC6570
0.6475 Remote Similarity NPC247060
0.6471 Remote Similarity NPC191193
0.6471 Remote Similarity NPC284022
0.6471 Remote Similarity NPC474847
0.6471 Remote Similarity NPC321072
0.6471 Remote Similarity NPC242662
0.6471 Remote Similarity NPC215892
0.6467 Remote Similarity NPC473341
0.646 Remote Similarity NPC150712

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC328824 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
0.7267 Intermediate Similarity NPD7714 Approved
0.7267 Intermediate Similarity NPD7715 Approved
0.7244 Intermediate Similarity NPD7488 Clinical (unspecified phase)
0.7153 Intermediate Similarity NPD7725 Approved
0.7089 Intermediate Similarity NPD7274 Clinical (unspecified phase)
0.7007 Intermediate Similarity NPD5706 Approved
0.7007 Intermediate Similarity NPD5704 Approved
0.7007 Intermediate Similarity NPD5705 Approved
0.6993 Remote Similarity NPD6346 Approved
0.6993 Remote Similarity NPD3123 Discovery
0.6981 Remote Similarity NPD7740 Clinical (unspecified phase)
0.6968 Remote Similarity NPD8147 Approved
0.6968 Remote Similarity NPD8148 Approved
0.6957 Remote Similarity NPD6406 Approved
0.6944 Remote Similarity NPD7522 Discontinued
0.6918 Remote Similarity NPD6676 Phase 2
0.6918 Remote Similarity NPD7253 Phase 3
0.6879 Remote Similarity NPD6897 Clinical (unspecified phase)
0.6875 Remote Similarity NPD7910 Clinical (unspecified phase)
0.6875 Remote Similarity NPD6775 Clinical (unspecified phase)
0.6824 Remote Similarity NPD5618 Discontinued
0.6786 Remote Similarity NPD4718 Approved
0.6786 Remote Similarity NPD4720 Approved
0.6786 Remote Similarity NPD4717 Approved
0.6781 Remote Similarity NPD4479 Discontinued
0.6781 Remote Similarity NPD7741 Discontinued
0.6776 Remote Similarity NPD7084 Phase 3
0.677 Remote Similarity NPD8131 Suspended
0.6759 Remote Similarity NPD4230 Clinical (unspecified phase)
0.6755 Remote Similarity NPD2625 Approved
0.6755 Remote Similarity NPD2626 Approved
0.6755 Remote Similarity NPD2628 Approved
0.6755 Remote Similarity NPD2160 Approved
0.6755 Remote Similarity NPD2627 Approved
0.6755 Remote Similarity NPD2159 Approved
0.6738 Remote Similarity NPD5239 Approved
0.6738 Remote Similarity NPD5237 Approved
0.6738 Remote Similarity NPD5240 Approved
0.6738 Remote Similarity NPD5235 Approved
0.6738 Remote Similarity NPD5236 Approved
0.6736 Remote Similarity NPD4766 Approved
0.673 Remote Similarity NPD2174 Clinical (unspecified phase)
0.6715 Remote Similarity NPD4818 Approved
0.6715 Remote Similarity NPD4817 Approved
0.6715 Remote Similarity NPD4719 Phase 2
0.6713 Remote Similarity NPD2607 Approved
0.6711 Remote Similarity NPD4215 Approved
0.6711 Remote Similarity NPD2608 Approved
0.6711 Remote Similarity NPD2611 Approved
0.6711 Remote Similarity NPD5350 Clinical (unspecified phase)
0.6711 Remote Similarity NPD3132 Approved
0.6711 Remote Similarity NPD4217 Approved
0.6711 Remote Similarity NPD2610 Approved
0.6711 Remote Similarity NPD5351 Clinical (unspecified phase)
0.6711 Remote Similarity NPD4216 Approved
0.6711 Remote Similarity NPD4218 Approved
0.6711 Remote Similarity NPD2612 Approved
0.6711 Remote Similarity NPD3131 Approved
0.6711 Remote Similarity NPD2609 Approved
0.669 Remote Similarity NPD2201 Approved
0.6688 Remote Similarity NPD4738 Phase 2
0.6667 Remote Similarity NPD3663 Approved
0.6667 Remote Similarity NPD6309 Approved
0.6667 Remote Similarity NPD3661 Approved
0.6667 Remote Similarity NPD5736 Approved
0.6667 Remote Similarity NPD3662 Phase 3
0.6667 Remote Similarity NPD3664 Approved
0.6667 Remote Similarity NPD3683 Approved
0.6667 Remote Similarity NPD6310 Approved
0.6667 Remote Similarity NPD8416 Discontinued
0.6667 Remote Similarity NPD6311 Approved
0.6667 Remote Similarity NPD3681 Approved
0.6625 Remote Similarity NPD7702 Clinical (unspecified phase)
0.6623 Remote Similarity NPD5202 Clinical (unspecified phase)
0.6623 Remote Similarity NPD4617 Approved
0.6623 Remote Similarity NPD2613 Approved
0.6623 Remote Similarity NPD4620 Approved
0.6623 Remote Similarity NPD5203 Approved
0.6623 Remote Similarity NPD5201 Approved
0.6622 Remote Similarity NPD5981 Approved
0.6605 Remote Similarity NPD2575 Approved
0.6603 Remote Similarity NPD8118 Discontinued
0.66 Remote Similarity NPD2173 Clinical (unspecified phase)
0.6596 Remote Similarity NPD4095 Clinical (unspecified phase)
0.6579 Remote Similarity NPD3125 Approved
0.6571 Remote Similarity NPD5717 Approved
0.6571 Remote Similarity NPD7997 Clinical (unspecified phase)
0.6564 Remote Similarity NPD7295 Approved
0.6561 Remote Similarity NPD5120 Approved
0.6561 Remote Similarity NPD5119 Approved
0.6561 Remote Similarity NPD5121 Approved
0.6558 Remote Similarity NPD5204 Approved
0.6554 Remote Similarity NPD2227 Clinical (unspecified phase)
0.6547 Remote Similarity NPD3680 Approved
0.6547 Remote Similarity NPD3682 Approved
0.6547 Remote Similarity NPD4231 Approved
0.6547 Remote Similarity NPD4229 Approved
0.6545 Remote Similarity NPD8389 Clinical (unspecified phase)
0.6543 Remote Similarity NPD3638 Discontinued
0.6538 Remote Similarity NPD4621 Approved
0.6538 Remote Similarity NPD4619 Approved
0.6524 Remote Similarity NPD7236 Approved
0.6519 Remote Similarity NPD8643 Discontinued
0.6516 Remote Similarity NPD4698 Clinical (unspecified phase)
0.6497 Remote Similarity NPD2573 Approved
0.6497 Remote Similarity NPD2572 Clinical (unspecified phase)
0.6497 Remote Similarity NPD2566 Approved
0.6497 Remote Similarity NPD2570 Approved
0.6497 Remote Similarity NPD3614 Approved
0.6497 Remote Similarity NPD3088 Approved
0.6497 Remote Similarity NPD3616 Approved
0.6497 Remote Similarity NPD4746 Phase 3
0.6497 Remote Similarity NPD4745 Approved
0.6497 Remote Similarity NPD3615 Approved
0.6497 Remote Similarity NPD3089 Approved
0.6497 Remote Similarity NPD2571 Approved
0.6497 Remote Similarity NPD6663 Approved
0.6497 Remote Similarity NPD3090 Approved
0.6497 Remote Similarity NPD3087 Approved
0.6497 Remote Similarity NPD2574 Discontinued
0.649 Remote Similarity NPD4806 Approved
0.649 Remote Similarity NPD4807 Approved
0.6479 Remote Similarity NPD6038 Clinical (unspecified phase)
0.6475 Remote Similarity NPD854 Approved
0.6475 Remote Similarity NPD855 Approved
0.6474 Remote Similarity NPD6919 Clinical (unspecified phase)
0.6467 Remote Similarity NPD5306 Approved
0.6467 Remote Similarity NPD7606 Phase 3
0.6467 Remote Similarity NPD5305 Approved
0.6463 Remote Similarity NPD4031 Approved
0.6463 Remote Similarity NPD4032 Approved
0.646 Remote Similarity NPD7939 Discontinued
0.6458 Remote Similarity NPD4254 Approved
0.6458 Remote Similarity NPD4253 Approved
0.6458 Remote Similarity NPD4025 Clinical (unspecified phase)
0.6456 Remote Similarity NPD8265 Approved
0.645 Remote Similarity NPD7463 Clinical (unspecified phase)
0.6447 Remote Similarity NPD7249 Approved
0.6447 Remote Similarity NPD7250 Approved
0.6447 Remote Similarity NPD6624 Discontinued
0.6444 Remote Similarity NPD5030 Phase 2
0.6443 Remote Similarity NPD2218 Phase 2
0.6443 Remote Similarity NPD2217 Approved
0.6436 Remote Similarity NPD8485 Approved
0.6433 Remote Similarity NPD8011 Discontinued
0.6429 Remote Similarity NPD4656 Approved
0.6429 Remote Similarity NPD4658 Approved
0.6429 Remote Similarity NPD7239 Suspended
0.6429 Remote Similarity NPD5738 Clinical (unspecified phase)
0.642 Remote Similarity NPD7978 Discontinued
0.6415 Remote Similarity NPD4686 Approved
0.6415 Remote Similarity NPD6086 Phase 2
0.6415 Remote Similarity NPD4684 Phase 3
0.6415 Remote Similarity NPD4685 Phase 3
0.6414 Remote Similarity NPD4571 Approved
0.6414 Remote Similarity NPD4572 Approved
0.6414 Remote Similarity NPD4573 Approved
0.6409 Remote Similarity NPD4954 Approved
0.6409 Remote Similarity NPD36 Approved
0.6409 Remote Similarity NPD4955 Approved
0.6409 Remote Similarity NPD5028 Approved
0.6409 Remote Similarity NPD5034 Approved
0.6409 Remote Similarity NPD5026 Approved
0.6408 Remote Similarity NPD6685 Approved
0.6405 Remote Similarity NPD5157 Phase 1
0.6405 Remote Similarity NPD6025 Phase 1
0.6405 Remote Similarity NPD5159 Phase 2
0.6405 Remote Similarity NPD5158 Clinical (unspecified phase)
0.64 Remote Similarity NPD1710 Approved
0.6392 Remote Similarity NPD5729 Clinical (unspecified phase)
0.6391 Remote Similarity NPD6591 Clinical (unspecified phase)
0.6386 Remote Similarity NPD7478 Approved
0.6383 Remote Similarity NPD179 Clinical (unspecified phase)
0.6382 Remote Similarity NPD5338 Clinical (unspecified phase)
0.637 Remote Similarity NPD7094 Approved
0.637 Remote Similarity NPD6858 Approved
0.6369 Remote Similarity NPD5454 Clinical (unspecified phase)
0.6369 Remote Similarity NPD3136 Phase 2
0.6369 Remote Similarity NPD8470 Clinical (unspecified phase)
0.6364 Remote Similarity NPD3098 Discontinued
0.6364 Remote Similarity NPD5667 Approved
0.6364 Remote Similarity NPD3692 Discontinued
0.6364 Remote Similarity NPD8323 Discontinued
0.6358 Remote Similarity NPD4172 Approved
0.6358 Remote Similarity NPD4173 Approved
0.6357 Remote Similarity NPD5716 Approved
0.6357 Remote Similarity NPD4119 Approved
0.6352 Remote Similarity NPD4140 Approved
0.6346 Remote Similarity NPD3636 Approved
0.6346 Remote Similarity NPD3635 Approved
0.6346 Remote Similarity NPD3637 Approved
0.6345 Remote Similarity NPD3644 Approved
0.6345 Remote Similarity NPD3643 Approved
0.6345 Remote Similarity NPD3642 Approved
0.6343 Remote Similarity NPD7133 Discontinued
0.634 Remote Similarity NPD7814 Approved
0.634 Remote Similarity NPD2233 Approved
0.634 Remote Similarity NPD2232 Approved
0.634 Remote Similarity NPD5108 Clinical (unspecified phase)
0.634 Remote Similarity NPD2230 Approved

Structure

External Identifiers

PubChem CID   53324854
ChEMBL   CHEMBL1651040
ZINC  

Physicochemical Properties

Molecular Weight:  578.37
ALogP:  0.9504
MLogP:  4.54
XLogP:  6.404
# Rotatable Bonds:  17
Polar Surface Area:  102.59
# H-Bond Aceptor:  7
# H-Bond Donor:  3
# Rings:  5
# Heavy Atoms:  42

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
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Biological Activities  
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