Natural Product: NPC259252

Natural Product ID:  NPC259252
Common Name:   Cyclobuxophylline K
IUPAC Name:  
Synonyms:   Cyclobuxophylline K
Molecular Formula:   C26H41NO
Standard InCHIKey:  HHRXHLXZXPRKOE-WSYJSIOHSA-N
Standard InCHI:  InChI=1S/C26H41NO/c1-8-17-18(28)15-24(5)20-10-9-19-22(2,3)21(27(6)7)11-12-25(19)16-26(20,25)14-13-23(17,24)4/h8,19-21H,9-16H2,1-7H3/b17-8-/t19-,20-,21-,23+,24-,25+,26-/m0/s1
Canonical SMILES:  C/C=C1/C(=O)C[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)N(C)C)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
NPO26132 Buxus natalensis Species Buxaceae Eukaryota uMhalanga Rocks nature reserve, Durban, South Africa 2007-FEB PMID[20954721]
NPO11067 Buxus papillosa Species Buxaceae Eukaryota PMID[20954721]
NPO26132 Buxus natalensis Species Buxaceae Eukaryota bark PMID[20954721]
NPO24059 Agathosma recurvifolia Species Rutaceae Eukaryota UNPD*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT204 Individual Protein Acetylcholinesterase Homo sapiens IC50 = 58200 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 NPC259252 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
0.9634 High Similarity NPC182106
0.9634 High Similarity NPC311769
0.931 High Similarity NPC476753
0.931 High Similarity NPC476752
0.8989 High Similarity NPC476754
0.7865 Intermediate Similarity NPC21667
0.7778 Intermediate Similarity NPC152718
0.7732 Intermediate Similarity NPC184033
0.7692 Intermediate Similarity NPC147513
0.7653 Intermediate Similarity NPC140685
0.7647 Intermediate Similarity NPC255021
0.7609 Intermediate Similarity NPC157479
0.76 Intermediate Similarity NPC226509
0.7558 Intermediate Similarity NPC255650
0.7553 Intermediate Similarity NPC249312
0.75 Intermediate Similarity NPC214770
0.75 Intermediate Similarity NPC477856
0.75 Intermediate Similarity NPC474001
0.7471 Intermediate Similarity NPC69408
0.7451 Intermediate Similarity NPC469958
0.7426 Intermediate Similarity NPC58200
0.7379 Intermediate Similarity NPC230677
0.7363 Intermediate Similarity NPC215474
0.7356 Intermediate Similarity NPC293803
0.7326 Intermediate Similarity NPC251705
0.7326 Intermediate Similarity NPC474228
0.7326 Intermediate Similarity NPC303613
0.7294 Intermediate Similarity NPC159577
0.7294 Intermediate Similarity NPC282593
0.7294 Intermediate Similarity NPC251929
0.7294 Intermediate Similarity NPC265782
0.7294 Intermediate Similarity NPC35734
0.7294 Intermediate Similarity NPC2634
0.7255 Intermediate Similarity NPC476755
0.7253 Intermediate Similarity NPC90150
0.7241 Intermediate Similarity NPC476904
0.7209 Intermediate Similarity NPC115023
0.7209 Intermediate Similarity NPC305501
0.7209 Intermediate Similarity NPC54123
0.7209 Intermediate Similarity NPC234707
0.7209 Intermediate Similarity NPC21773
0.7176 Intermediate Similarity NPC139397
0.7176 Intermediate Similarity NPC477857
0.7143 Intermediate Similarity NPC250632
0.7126 Intermediate Similarity NPC470044
0.7126 Intermediate Similarity NPC470045
0.7093 Intermediate Similarity NPC260040
0.7093 Intermediate Similarity NPC307176
0.7059 Intermediate Similarity NPC20610
0.7045 Intermediate Similarity NPC474797
0.7045 Intermediate Similarity NPC474796
0.7045 Intermediate Similarity NPC309852
0.7045 Intermediate Similarity NPC329866
0.7024 Intermediate Similarity NPC189917
0.7024 Intermediate Similarity NPC39462
0.7024 Intermediate Similarity NPC96812
0.7024 Intermediate Similarity NPC107704
0.7024 Intermediate Similarity NPC168824
0.7021 Intermediate Similarity NPC178025
0.7021 Intermediate Similarity NPC16287
0.7021 Intermediate Similarity NPC181743
0.7011 Intermediate Similarity NPC5701
0.7011 Intermediate Similarity NPC110615
0.6979 Remote Similarity NPC43308
0.6977 Remote Similarity NPC182815
0.6957 Remote Similarity NPC474509
0.6947 Remote Similarity NPC60350
0.6947 Remote Similarity NPC152684
0.6897 Remote Similarity NPC40574
0.6889 Remote Similarity NPC7214
0.6852 Remote Similarity NPC175585
0.6848 Remote Similarity NPC211322
0.6824 Remote Similarity NPC323005
0.6822 Remote Similarity NPC476756
0.6822 Remote Similarity NPC244982
0.6818 Remote Similarity NPC225467
0.6818 Remote Similarity NPC190035
0.6818 Remote Similarity NPC265789
0.6818 Remote Similarity NPC470078
0.6804 Remote Similarity NPC476293
0.6786 Remote Similarity NPC285371
0.6778 Remote Similarity NPC125828
0.6778 Remote Similarity NPC473171
0.6771 Remote Similarity NPC76283
0.6771 Remote Similarity NPC34811
0.6771 Remote Similarity NPC75810
0.6765 Remote Similarity NPC247220
0.6759 Remote Similarity NPC476918
0.6744 Remote Similarity NPC20181
0.6744 Remote Similarity NPC176107
0.6744 Remote Similarity NPC220210
0.6729 Remote Similarity NPC233256
0.6729 Remote Similarity NPC195841
0.6703 Remote Similarity NPC469793
0.6703 Remote Similarity NPC469796
0.6667 Remote Similarity NPC142754
0.6667 Remote Similarity NPC170793
0.6667 Remote Similarity NPC296697
0.6667 Remote Similarity NPC90965
0.6667 Remote Similarity NPC188292
0.6667 Remote Similarity NPC39157
0.6667 Remote Similarity NPC34193
0.6667 Remote Similarity NPC260474
0.6667 Remote Similarity NPC82477
0.6667 Remote Similarity NPC310992
0.6636 Remote Similarity NPC475239
0.6632 Remote Similarity NPC472239
0.663 Remote Similarity NPC91665
0.6629 Remote Similarity NPC223187
0.6628 Remote Similarity NPC92327
0.6628 Remote Similarity NPC43300
0.6591 Remote Similarity NPC286814
0.6591 Remote Similarity NPC138409
0.6591 Remote Similarity NPC256846
0.6588 Remote Similarity NPC212210
0.6588 Remote Similarity NPC469662
0.6577 Remote Similarity NPC143173
0.6574 Remote Similarity NPC476328
0.6574 Remote Similarity NPC476926
0.6562 Remote Similarity NPC171639
0.6559 Remote Similarity NPC115515
0.6542 Remote Similarity NPC98765
0.6535 Remote Similarity NPC23217
0.6526 Remote Similarity NPC152039
0.6526 Remote Similarity NPC257962
0.6526 Remote Similarity NPC118329
0.6526 Remote Similarity NPC329782
0.6522 Remote Similarity NPC474006
0.6518 Remote Similarity NPC124358
0.6517 Remote Similarity NPC120167
0.6517 Remote Similarity NPC473442
0.6489 Remote Similarity NPC215843
0.6484 Remote Similarity NPC159497
0.6484 Remote Similarity NPC211641
0.6481 Remote Similarity NPC119329
0.6477 Remote Similarity NPC87141
0.6471 Remote Similarity NPC197238
0.6471 Remote Similarity NPC472306
0.6471 Remote Similarity NPC165695
0.6471 Remote Similarity NPC202118
0.6465 Remote Similarity NPC93778
0.6458 Remote Similarity NPC472867
0.6458 Remote Similarity NPC3511
0.6458 Remote Similarity NPC320514
0.6458 Remote Similarity NPC469804
0.6458 Remote Similarity NPC142253
0.6458 Remote Similarity NPC472312
0.6458 Remote Similarity NPC100297
0.6458 Remote Similarity NPC469805
0.6455 Remote Similarity NPC24596
0.6455 Remote Similarity NPC476276
0.6455 Remote Similarity NPC476920
0.6455 Remote Similarity NPC476919
0.6452 Remote Similarity NPC470557
0.6444 Remote Similarity NPC181204
0.6442 Remote Similarity NPC476903
0.6435 Remote Similarity NPC473573
0.6429 Remote Similarity NPC25853
0.6429 Remote Similarity NPC29447
0.6429 Remote Similarity NPC127582
0.6422 Remote Similarity NPC185929
0.6421 Remote Similarity NPC12035
0.6421 Remote Similarity NPC469797
0.6421 Remote Similarity NPC469798
0.6415 Remote Similarity NPC128698
0.6415 Remote Similarity NPC477964
0.6415 Remote Similarity NPC239768
0.6395 Remote Similarity NPC475124
0.6392 Remote Similarity NPC474976
0.6392 Remote Similarity NPC3856
0.6392 Remote Similarity NPC474790
0.6392 Remote Similarity NPC279639
0.6389 Remote Similarity NPC241879
0.6386 Remote Similarity NPC266295
0.6386 Remote Similarity NPC94991
0.6383 Remote Similarity NPC469996
0.6383 Remote Similarity NPC470052
0.6383 Remote Similarity NPC82635
0.6383 Remote Similarity NPC228911
0.6374 Remote Similarity NPC474488
0.6364 Remote Similarity NPC166458
0.6364 Remote Similarity NPC475523
0.6354 Remote Similarity NPC473217
0.6353 Remote Similarity NPC213152
0.6353 Remote Similarity NPC219621
0.6353 Remote Similarity NPC60565
0.6346 Remote Similarity NPC476174
0.6344 Remote Similarity NPC476308
0.6344 Remote Similarity NPC474463
0.6339 Remote Similarity NPC63511
0.633 Remote Similarity NPC476921
0.6327 Remote Similarity NPC87552
0.6327 Remote Similarity NPC214043
0.6327 Remote Similarity NPC85774
0.6322 Remote Similarity NPC251118
0.6311 Remote Similarity NPC93027
0.6311 Remote Similarity NPC12722
0.6311 Remote Similarity NPC247316
0.6311 Remote Similarity NPC79698
0.6311 Remote Similarity NPC478129

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC259252 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
0.7423 Intermediate Similarity NPD5769 Clinical (unspecified phase)
0.7294 Intermediate Similarity NPD4691 Approved
0.7176 Intermediate Similarity NPD4137 Phase 3
0.7093 Intermediate Similarity NPD4747 Approved
0.7045 Intermediate Similarity NPD4058 Approved
0.6915 Remote Similarity NPD3527 Clinical (unspecified phase)
0.6882 Remote Similarity NPD8028 Phase 2
0.686 Remote Similarity NPD3621 Clinical (unspecified phase)
0.6854 Remote Similarity NPD5733 Approved
0.6848 Remote Similarity NPD7155 Clinical (unspecified phase)
0.6667 Remote Similarity NPD4687 Approved
0.6636 Remote Similarity NPD7812 Clinical (unspecified phase)
0.6629 Remote Similarity NPD5276 Approved
0.6442 Remote Similarity NPD5349 Clinical (unspecified phase)
0.6289 Remote Similarity NPD4223 Phase 3
0.6289 Remote Similarity NPD4221 Approved
0.6263 Remote Similarity NPD5329 Approved
0.6238 Remote Similarity NPD7513 Clinical (unspecified phase)
0.6211 Remote Similarity NPD3617 Approved
0.62 Remote Similarity NPD7146 Approved
0.62 Remote Similarity NPD3574 Clinical (unspecified phase)
0.62 Remote Similarity NPD6409 Approved
0.62 Remote Similarity NPD7334 Approved
0.62 Remote Similarity NPD7521 Approved
0.62 Remote Similarity NPD5330 Approved
0.62 Remote Similarity NPD6684 Approved
0.6179 Remote Similarity NPD6330 Clinical (unspecified phase)
0.6162 Remote Similarity NPD3665 Phase 1
0.6162 Remote Similarity NPD3133 Approved
0.6162 Remote Similarity NPD4197 Approved
0.6162 Remote Similarity NPD3666 Approved
0.6126 Remote Similarity NPD7333 Discontinued
0.6117 Remote Similarity NPD6934 Discontinued
0.6078 Remote Similarity NPD6672 Approved
0.6078 Remote Similarity NPD5737 Approved
0.6078 Remote Similarity NPD6903 Approved
0.6058 Remote Similarity NPD6079 Approved
0.604 Remote Similarity NPD5690 Phase 2
0.604 Remote Similarity NPD4690 Approved
0.604 Remote Similarity NPD4138 Approved
0.604 Remote Similarity NPD5205 Approved
0.604 Remote Similarity NPD4689 Approved
0.604 Remote Similarity NPD4693 Phase 3
0.604 Remote Similarity NPD4688 Approved
0.604 Remote Similarity NPD3618 Phase 1
0.6038 Remote Similarity NPD6356 Clinical (unspecified phase)
0.6019 Remote Similarity NPD5328 Approved
0.6019 Remote Similarity NPD6904 Approved
0.6019 Remote Similarity NPD6673 Approved
0.6019 Remote Similarity NPD6080 Approved
0.6 Remote Similarity NPD4786 Approved
0.5981 Remote Similarity NPD7614 Phase 1
0.5981 Remote Similarity NPD7732 Phase 3
0.5963 Remote Similarity NPD6404 Discontinued
0.5962 Remote Similarity NPD4096 Approved
0.596 Remote Similarity NPD3667 Approved
0.5943 Remote Similarity NPD5771 Approved
0.5943 Remote Similarity NPD6001 Approved
0.5926 Remote Similarity NPD4655 Approved
0.5926 Remote Similarity NPD4657 Approved
0.5922 Remote Similarity NPD5208 Approved
0.5918 Remote Similarity NPD4695 Discontinued
0.5914 Remote Similarity NPD5365 Phase 2
0.59 Remote Similarity NPD4788 Approved
0.5882 Remote Similarity NPD5280 Approved
0.5882 Remote Similarity NPD4694 Approved
0.5882 Remote Similarity NPD6098 Approved
0.5865 Remote Similarity NPD4753 Phase 2
0.5856 Remote Similarity NPD6024 Approved
0.5856 Remote Similarity NPD6027 Approved
0.5849 Remote Similarity NPD5133 Approved
0.5842 Remote Similarity NPD3668 Phase 3
0.5816 Remote Similarity NPD4195 Approved
0.5814 Remote Similarity NPD287 Approved
0.5755 Remote Similarity NPD5693 Phase 1
0.5755 Remote Similarity NPD6050 Approved
0.5741 Remote Similarity NPD5210 Approved
0.5741 Remote Similarity NPD4094 Approved
0.5741 Remote Similarity NPD4629 Approved
0.5728 Remote Similarity NPD4623 Approved
0.5728 Remote Similarity NPD5279 Phase 3
0.5728 Remote Similarity NPD4519 Discontinued
0.5714 Remote Similarity NPD4776 Phase 2
0.5714 Remote Similarity NPD4777 Suspended
0.5714 Remote Similarity NPD7285 Clinical (unspecified phase)
0.5702 Remote Similarity NPD6920 Discontinued
0.5701 Remote Similarity NPD4202 Approved
0.5691 Remote Similarity NPD6909 Approved
0.5691 Remote Similarity NPD6908 Approved
0.5688 Remote Similarity NPD5221 Approved
0.5688 Remote Similarity NPD5222 Approved
0.5688 Remote Similarity NPD5220 Clinical (unspecified phase)
0.5673 Remote Similarity NPD3573 Approved
0.566 Remote Similarity NPD5692 Phase 3
0.566 Remote Similarity NPD5207 Approved
0.5638 Remote Similarity NPD6939 Phase 2
0.5638 Remote Similarity NPD6938 Clinical (unspecified phase)
0.5636 Remote Similarity NPD6083 Phase 2
0.5636 Remote Similarity NPD5959 Approved
0.5636 Remote Similarity NPD5173 Approved
0.5636 Remote Similarity NPD6084 Phase 2
0.5607 Remote Similarity NPD5694 Approved
0.5607 Remote Similarity NPD7515 Phase 2
0.5607 Remote Similarity NPD5284 Approved
0.5607 Remote Similarity NPD5281 Approved
0.5603 Remote Similarity NPD6415 Discontinued

Structure

External Identifiers

PubChem CID   50908834
ChEMBL   CHEMBL1651048
ZINC  

Physicochemical Properties

Molecular Weight:  383.32
ALogP:  1.9739
MLogP:  4.1
XLogP:  6.915
# Rotatable Bonds:  8
Polar Surface Area:  20.31
# H-Bond Aceptor:  2
# H-Bond Donor:  0
# Rings:  5
# Heavy Atoms:  28

Download Data

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Biological Activities  
Similar NPs/Drugs