Natural Product: NPC311164

Natural Product ID:  NPC311164
Common Name:   31-Demethylbuxaminol
IUPAC Name:  
Synonyms:   31-Demethylbuxaminol
Molecular Formula:   C27H46N2O
Standard InCHIKey:  KDKFZGZVPVIBCE-XZSYSDQVSA-N
Standard InCHI:  InChI=1S/C27H46N2O/c1-17-21-10-11-22-20(15-19(21)9-12-23(17)29(7)8)13-14-26(3)25(18(2)28(5)6)24(30)16-27(22,26)4/h13,15,17-18,21-25,30H,9-12,14,16H2,1-8H3/t17-,18+,21+,22-,23+,24-,25+,26-,27+/m1/s1
Canonical SMILES:  CN([C@H]([C@H]1[C@H](O)C[C@@]2([C@]1(C)CC=C1[C@H]2CC[C@@H]2C(=C1)CC[C@@H]([C@@H]2C)N(C)C)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]
NPO27615 Ambrosia deltoidea Species Asteraceae Eukaryota UNPD*
NPO4617 Tanacetum cinerariifolium Species Asteraceae Eukaryota UNPD*
NPO26132 Buxus natalensis Species Buxaceae Eukaryota bark PMID[20954721]
NPO27765 Bryopsis plumosa Species Bryopsidaceae Eukaryota UNPD*
NPO27255 Macaranga alnifolia Species Euphorbiaceae Eukaryota UNPD*
NPO5507 Eubotryoides grayana Species Ericaceae Eukaryota UNPD*
NPO27999 Aconitum nagarum Species Ranunculaceae Eukaryota UNPD*
NPO27700 Alphitonia excelsa Species Rhamnaceae 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 = 25800 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 NPC311164 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 NPC272732
0.9462 High Similarity NPC118275
0.83 Intermediate Similarity NPC241879
0.8247 Intermediate Similarity NPC476903
0.8182 Intermediate Similarity NPC135799
0.7957 Intermediate Similarity NPC75810
0.7841 Intermediate Similarity NPC125828
0.781 Intermediate Similarity NPC159367
0.7723 Intermediate Similarity NPC91604
0.767 Intermediate Similarity NPC176012
0.767 Intermediate Similarity NPC50815
0.767 Intermediate Similarity NPC471083
0.7647 Intermediate Similarity NPC275686
0.7624 Intermediate Similarity NPC474164
0.7624 Intermediate Similarity NPC140300
0.7547 Intermediate Similarity NPC25340
0.7524 Intermediate Similarity NPC212874
0.75 Intermediate Similarity NPC247060
0.7429 Intermediate Similarity NPC90538
0.7353 Intermediate Similarity NPC289140
0.7327 Intermediate Similarity NPC280710
0.7327 Intermediate Similarity NPC243985
0.729 Intermediate Similarity NPC55462
0.7264 Intermediate Similarity NPC474583
0.7263 Intermediate Similarity NPC201852
0.7228 Intermediate Similarity NPC93027
0.7222 Intermediate Similarity NPC46981
0.7222 Intermediate Similarity NPC474140
0.7207 Intermediate Similarity NPC56796
0.7204 Intermediate Similarity NPC307965
0.7204 Intermediate Similarity NPC477522
0.7204 Intermediate Similarity NPC18603
0.7204 Intermediate Similarity NPC205455
0.7204 Intermediate Similarity NPC477514
0.7204 Intermediate Similarity NPC186191
0.7204 Intermediate Similarity NPC76931
0.72 Intermediate Similarity NPC84171
0.717 Intermediate Similarity NPC476755
0.7128 Intermediate Similarity NPC1319
0.7115 Intermediate Similarity NPC240650
0.7103 Intermediate Similarity NPC98765
0.7091 Intermediate Similarity NPC95920
0.7091 Intermediate Similarity NPC147835
0.7091 Intermediate Similarity NPC253645
0.7091 Intermediate Similarity NPC85001
0.7083 Intermediate Similarity NPC20853
0.7071 Intermediate Similarity NPC21035
0.7065 Intermediate Similarity NPC134847
0.7065 Intermediate Similarity NPC162742
0.7065 Intermediate Similarity NPC28657
0.7065 Intermediate Similarity NPC257347
0.7065 Intermediate Similarity NPC285893
0.7065 Intermediate Similarity NPC136188
0.7065 Intermediate Similarity NPC141071
0.7065 Intermediate Similarity NPC471468
0.7065 Intermediate Similarity NPC288035
0.7065 Intermediate Similarity NPC471723
0.7065 Intermediate Similarity NPC22105
0.7065 Intermediate Similarity NPC230301
0.7065 Intermediate Similarity NPC304309
0.7053 Intermediate Similarity NPC26117
0.7027 Intermediate Similarity NPC472359
0.7021 Intermediate Similarity NPC318136
0.6989 Remote Similarity NPC129165
0.6989 Remote Similarity NPC202642
0.6989 Remote Similarity NPC244488
0.6989 Remote Similarity NPC134330
0.6989 Remote Similarity NPC240604
0.6989 Remote Similarity NPC113733
0.6989 Remote Similarity NPC321016
0.6989 Remote Similarity NPC189883
0.6989 Remote Similarity NPC300324
0.6989 Remote Similarity NPC321381
0.6989 Remote Similarity NPC107059
0.6989 Remote Similarity NPC46160
0.6989 Remote Similarity NPC470362
0.6989 Remote Similarity NPC247325
0.6989 Remote Similarity NPC96319
0.6972 Remote Similarity NPC86906
0.6966 Remote Similarity NPC160209
0.6957 Remote Similarity NPC27395
0.6957 Remote Similarity NPC329090
0.6957 Remote Similarity NPC476904
0.6944 Remote Similarity NPC473254
0.6923 Remote Similarity NPC21773
0.6915 Remote Similarity NPC155986
0.6915 Remote Similarity NPC214570
0.6915 Remote Similarity NPC318495
0.6915 Remote Similarity NPC34019
0.6915 Remote Similarity NPC198968
0.6907 Remote Similarity NPC470614
0.6907 Remote Similarity NPC1272
0.6907 Remote Similarity NPC202389
0.69 Remote Similarity NPC271967
0.6897 Remote Similarity NPC474006
0.6889 Remote Similarity NPC269877
0.6889 Remote Similarity NPC167272
0.6882 Remote Similarity NPC118508
0.6882 Remote Similarity NPC322353
0.6882 Remote Similarity NPC328104
0.6882 Remote Similarity NPC121744
0.6882 Remote Similarity NPC319090
0.6881 Remote Similarity NPC475239
0.6842 Remote Similarity NPC478137
0.6842 Remote Similarity NPC275910
0.6842 Remote Similarity NPC474216
0.6842 Remote Similarity NPC473943
0.6842 Remote Similarity NPC87604
0.6837 Remote Similarity NPC470384
0.6832 Remote Similarity NPC2158
0.6832 Remote Similarity NPC470542
0.6832 Remote Similarity NPC34754
0.6818 Remote Similarity NPC477009
0.6818 Remote Similarity NPC238352
0.6813 Remote Similarity NPC9161
0.6813 Remote Similarity NPC49422
0.6809 Remote Similarity NPC237460
0.6809 Remote Similarity NPC315261
0.6809 Remote Similarity NPC73875
0.6804 Remote Similarity NPC6707
0.68 Remote Similarity NPC166458
0.6789 Remote Similarity NPC293299
0.6789 Remote Similarity NPC45365
0.6778 Remote Similarity NPC208999
0.6778 Remote Similarity NPC216460
0.6771 Remote Similarity NPC47982
0.6771 Remote Similarity NPC84694
0.6771 Remote Similarity NPC328714
0.6771 Remote Similarity NPC30986
0.6771 Remote Similarity NPC143182
0.6771 Remote Similarity NPC28862
0.6771 Remote Similarity NPC209430
0.6771 Remote Similarity NPC81306
0.6771 Remote Similarity NPC109546
0.6768 Remote Similarity NPC238485
0.6768 Remote Similarity NPC124172
0.6768 Remote Similarity NPC209802
0.6768 Remote Similarity NPC231310
0.6768 Remote Similarity NPC82902
0.6757 Remote Similarity NPC244982
0.6757 Remote Similarity NPC476756
0.6739 Remote Similarity NPC265789
0.6735 Remote Similarity NPC215474
0.6726 Remote Similarity NPC63511
0.6726 Remote Similarity NPC287764
0.6724 Remote Similarity NPC28280
0.6724 Remote Similarity NPC304646
0.6701 Remote Similarity NPC234193
0.6701 Remote Similarity NPC241290
0.6701 Remote Similarity NPC164840
0.6701 Remote Similarity NPC236112
0.6701 Remote Similarity NPC209944
0.67 Remote Similarity NPC318390
0.67 Remote Similarity NPC152684
0.67 Remote Similarity NPC474218
0.67 Remote Similarity NPC474349
0.67 Remote Similarity NPC474189
0.6699 Remote Similarity NPC69622
0.6699 Remote Similarity NPC107189
0.6667 Remote Similarity NPC138621
0.6667 Remote Similarity NPC477818
0.6667 Remote Similarity NPC6978
0.6667 Remote Similarity NPC285761
0.6667 Remote Similarity NPC65897
0.6667 Remote Similarity NPC302041
0.6667 Remote Similarity NPC167037
0.6667 Remote Similarity NPC244385
0.6667 Remote Similarity NPC110778
0.6667 Remote Similarity NPC201373
0.6667 Remote Similarity NPC79238
0.6667 Remote Similarity NPC85346
0.6634 Remote Similarity NPC152808
0.6634 Remote Similarity NPC24277
0.6634 Remote Similarity NPC293287
0.6634 Remote Similarity NPC469994
0.6633 Remote Similarity NPC264245
0.6633 Remote Similarity NPC109533
0.6633 Remote Similarity NPC474752
0.6633 Remote Similarity NPC474531
0.6633 Remote Similarity NPC209620
0.6633 Remote Similarity NPC474759
0.6633 Remote Similarity NPC470383
0.6633 Remote Similarity NPC6434
0.6633 Remote Similarity NPC82986
0.6633 Remote Similarity NPC474731
0.6633 Remote Similarity NPC47761
0.6633 Remote Similarity NPC474683
0.6633 Remote Similarity NPC23852
0.6633 Remote Similarity NPC7505
0.6632 Remote Similarity NPC7214
0.663 Remote Similarity NPC475728
0.663 Remote Similarity NPC34834
0.6609 Remote Similarity NPC80834
0.6609 Remote Similarity NPC469968
0.6607 Remote Similarity NPC169375
0.6598 Remote Similarity NPC80530
0.6598 Remote Similarity NPC273410
0.6596 Remote Similarity NPC469534
0.6596 Remote Similarity NPC469593
0.6596 Remote Similarity NPC469533

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC311164 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
0.7065 Intermediate Similarity NPD6942 Approved
0.7065 Intermediate Similarity NPD7339 Approved
0.6989 Remote Similarity NPD3701 Clinical (unspecified phase)
0.6957 Remote Similarity NPD6924 Approved
0.6957 Remote Similarity NPD6926 Approved
0.6923 Remote Similarity NPD4243 Approved
0.6889 Remote Similarity NPD6922 Approved
0.6889 Remote Similarity NPD6923 Approved
0.6813 Remote Similarity NPD7144 Approved
0.6813 Remote Similarity NPD7143 Approved
0.6809 Remote Similarity NPD6933 Approved
0.6774 Remote Similarity NPD4784 Approved
0.6774 Remote Similarity NPD4785 Approved
0.6739 Remote Similarity NPD7152 Approved
0.6739 Remote Similarity NPD7150 Approved
0.6739 Remote Similarity NPD7151 Approved
0.6667 Remote Similarity NPD5771 Approved
0.6598 Remote Similarity NPD6929 Approved
0.6531 Remote Similarity NPD6931 Approved
0.6531 Remote Similarity NPD6930 Phase 2
0.6531 Remote Similarity NPD7525 Registered
0.6526 Remote Similarity NPD5275 Approved
0.6526 Remote Similarity NPD4190 Phase 3
0.6518 Remote Similarity NPD7333 Discontinued
0.6436 Remote Similarity NPD4786 Approved
0.6436 Remote Similarity NPD3665 Phase 1
0.6436 Remote Similarity NPD3666 Approved
0.6436 Remote Similarity NPD3133 Approved
0.6408 Remote Similarity NPD4751 Clinical (unspecified phase)
0.6392 Remote Similarity NPD6932 Approved
0.6392 Remote Similarity NPD5776 Phase 2
0.6392 Remote Similarity NPD6925 Approved
0.6364 Remote Similarity NPD4748 Discontinued
0.6364 Remote Similarity NPD7509 Discontinued
0.6346 Remote Similarity NPD4723 Approved
0.6346 Remote Similarity NPD4722 Approved
0.6337 Remote Similarity NPD6695 Phase 3
0.6327 Remote Similarity NPD7145 Approved
0.6325 Remote Similarity NPD7337 Clinical (unspecified phase)
0.6325 Remote Similarity NPD7335 Phase 2
0.6325 Remote Similarity NPD7336 Phase 2
0.6311 Remote Similarity NPD5279 Phase 3
0.6275 Remote Similarity NPD7338 Clinical (unspecified phase)
0.6263 Remote Similarity NPD4195 Approved
0.6263 Remote Similarity NPD6683 Phase 2
0.6238 Remote Similarity NPD3667 Approved
0.6226 Remote Similarity NPD4096 Approved
0.6214 Remote Similarity NPD6893 Approved
0.62 Remote Similarity NPD7514 Phase 3
0.6162 Remote Similarity NPD7322 Clinical (unspecified phase)
0.6154 Remote Similarity NPD5280 Approved
0.6154 Remote Similarity NPD4694 Approved
0.6139 Remote Similarity NPD6902 Approved
0.6132 Remote Similarity NPD5328 Approved
0.6132 Remote Similarity NPD4753 Phase 2
0.6111 Remote Similarity NPD4202 Approved
0.6106 Remote Similarity NPD4719 Phase 2
0.61 Remote Similarity NPD7645 Phase 2
0.6095 Remote Similarity NPD7524 Approved
0.6095 Remote Similarity NPD7750 Discontinued
0.6091 Remote Similarity NPD5349 Clinical (unspecified phase)
0.6078 Remote Similarity NPD4223 Phase 3
0.6078 Remote Similarity NPD4221 Approved
0.6075 Remote Similarity NPD4001 Clinical (unspecified phase)
0.6058 Remote Similarity NPD5329 Approved
0.6048 Remote Similarity NPD6909 Approved
0.6048 Remote Similarity NPD6908 Approved
0.604 Remote Similarity NPD7332 Phase 2
0.6033 Remote Similarity NPD7755 Approved
0.6033 Remote Similarity NPD7754 Approved
0.602 Remote Similarity NPD8264 Approved
0.6019 Remote Similarity NPD6079 Approved
0.6 Remote Similarity NPD3618 Phase 1
0.598 Remote Similarity NPD6898 Phase 1
0.5962 Remote Similarity NPD4197 Approved
0.5954 Remote Similarity NPD8449 Approved
0.5929 Remote Similarity NPD6404 Discontinued
0.5909 Remote Similarity NPD8450 Suspended
0.5893 Remote Similarity NPD6083 Phase 2
0.5893 Remote Similarity NPD6084 Phase 2
0.5893 Remote Similarity NPD7919 Phase 3
0.5893 Remote Similarity NPD4755 Approved
0.5893 Remote Similarity NPD7920 Phase 3
0.5887 Remote Similarity NPD7522 Discontinued
0.5882 Remote Similarity NPD6420 Discontinued
0.5872 Remote Similarity NPD5281 Approved
0.5872 Remote Similarity NPD5284 Approved
0.5872 Remote Similarity NPD7087 Discontinued
0.5865 Remote Similarity NPD4788 Approved
0.5856 Remote Similarity NPD5210 Approved
0.5856 Remote Similarity NPD4629 Approved
0.5849 Remote Similarity NPD7334 Approved
0.5849 Remote Similarity NPD4690 Approved
0.5849 Remote Similarity NPD7146 Approved
0.5849 Remote Similarity NPD4693 Phase 3
0.5849 Remote Similarity NPD5205 Approved
0.5849 Remote Similarity NPD5330 Approved
0.5849 Remote Similarity NPD7521 Approved
0.5849 Remote Similarity NPD5690 Phase 2
0.5849 Remote Similarity NPD6409 Approved
0.5849 Remote Similarity NPD4688 Approved
0.5849 Remote Similarity NPD4689 Approved
0.5849 Remote Similarity NPD6684 Approved
0.5849 Remote Similarity NPD4138 Approved
0.5841 Remote Similarity NPD8088 Phase 1
0.5833 Remote Similarity NPD6051 Approved
0.5818 Remote Similarity NPD6399 Phase 3
0.5812 Remote Similarity NPD6640 Phase 3
0.58 Remote Similarity NPD1346 Approved
0.5789 Remote Similarity NPD5285 Approved
0.5789 Remote Similarity NPD4700 Approved
0.5789 Remote Similarity NPD5286 Approved
0.5789 Remote Similarity NPD4696 Approved
0.5766 Remote Similarity NPD5707 Approved
0.5766 Remote Similarity NPD5769 Clinical (unspecified phase)
0.5763 Remote Similarity NPD7646 Clinical (unspecified phase)
0.5741 Remote Similarity NPD6903 Approved
0.5741 Remote Similarity NPD7513 Clinical (unspecified phase)
0.5739 Remote Similarity NPD5223 Approved
0.5714 Remote Similarity NPD5695 Phase 3
0.569 Remote Similarity NPD5224 Approved
0.569 Remote Similarity NPD5225 Approved
0.569 Remote Similarity NPD5211 Phase 2
0.569 Remote Similarity NPD5226 Approved
0.569 Remote Similarity NPD4633 Approved
0.5678 Remote Similarity NPD7128 Approved
0.5678 Remote Similarity NPD6402 Approved
0.5678 Remote Similarity NPD6675 Approved
0.5678 Remote Similarity NPD5739 Approved
0.5676 Remote Similarity NPD5133 Approved
0.5673 Remote Similarity NPD4139 Approved
0.5673 Remote Similarity NPD4692 Approved
0.5664 Remote Similarity NPD5222 Approved
0.5664 Remote Similarity NPD4697 Phase 3
0.5664 Remote Similarity NPD5221 Approved
0.5664 Remote Similarity NPD5220 Clinical (unspecified phase)
0.566 Remote Similarity NPD3668 Phase 3
0.5656 Remote Similarity NPD8077 Approved
0.5656 Remote Similarity NPD8078 Approved
0.5641 Remote Similarity NPD4754 Approved
0.5641 Remote Similarity NPD5175 Approved
0.5641 Remote Similarity NPD5174 Approved
0.5635 Remote Similarity NPD7519 Approved
0.5635 Remote Similarity NPD7518 Approved
0.5635 Remote Similarity NPD7517 Approved
0.5614 Remote Similarity NPD5173 Approved
0.5612 Remote Similarity NPD6939 Phase 2
0.5612 Remote Similarity NPD6938 Clinical (unspecified phase)
0.5607 Remote Similarity NPD7520 Clinical (unspecified phase)
0.5603 Remote Similarity NPD4159 Approved
0.56 Remote Similarity NPD4032 Approved
0.56 Remote Similarity NPD4031 Approved

Structure

External Identifiers

PubChem CID   53320877
ChEMBL   CHEMBL1651045
ZINC  

Physicochemical Properties

Molecular Weight:  414.36
ALogP:  1.2955
MLogP:  4.1
XLogP:  5.204
# Rotatable Bonds:  12
Polar Surface Area:  26.71
# H-Bond Aceptor:  3
# H-Bond Donor:  1
# Rings:  4
# Heavy Atoms:  30

Download Data

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