Natural Product: NPC157479

Natural Product ID:  NPC157479
Common Name:   1N-[14-(1-Dimethylaminoethyl)-2,15-Dimethyl-(1S,7S,10R,11S)-Tetracyclo[8.7.0.02,7.011,15]Heptadec-13-En-5-Yl]-1N,3,4-Trimethyl-(E)-2-Pentenamide
IUPAC Name:   (E)-N-[(3S,5S,8R,9S,10S,13S,14S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N,3,4-trimethylpent-2-enamide
Synonyms:  
Molecular Formula:   C31H52N2O
Standard InCHIKey:  BWTGOLYEGGOWMU-KFDGPNQLSA-N
Standard InCHI:  InChI=1S/C31H52N2O/c1-20(2)21(3)18-29(34)33(9)24-14-16-30(5)23(19-24)10-11-25-27-13-12-26(22(4)32(7)8)31(27,6)17-15-28(25)30/h12,18,20,22-25,27-28H,10-11,13-17,19H2,1-9H3/b21-18+/t22-,23-,24-,25-,27-,28-,30-,31+/m0/s1
Canonical SMILES:  CC(/C(=C/C(=O)N([C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC=C2[C@@H](N(C)C)C)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
NPO27888 Sarcococca saligna Species Buxaceae Eukaryota PMID[14643329]
NPO27888 Sarcococca saligna Species Buxaceae Eukaryota PMID[14584959]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT439 Individual Protein Butyrylcholinesterase Homo sapiens Ki = 9100 nM 10479316
NPT439 Individual Protein Butyrylcholinesterase Homo sapiens IC50 = 3650 nM 10479316
NPT2668 Individual Protein Acetylcholinesterase Torpedo californica Ki = 10700 nM 18177012
NPT204 Individual Protein Acetylcholinesterase Homo sapiens IC50 = 6165.95 nM 18783207
NPT2668 Individual Protein Acetylcholinesterase Torpedo californica IC50 = 6200 nM DrugMatrix in vitro pharmacology data

  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 NPC157479 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
0.963 High Similarity NPC147513
0.9136 High Similarity NPC90150
0.9024 High Similarity NPC215474
0.8295 Intermediate Similarity NPC43308
0.8025 Intermediate Similarity NPC265789
0.8 Intermediate Similarity NPC211322
0.7901 Intermediate Similarity NPC473442
0.7901 Intermediate Similarity NPC120167
0.7865 Intermediate Similarity NPC311769
0.7865 Intermediate Similarity NPC182106
0.7831 Intermediate Similarity NPC476904
0.7805 Intermediate Similarity NPC21773
0.7647 Intermediate Similarity NPC7214
0.7609 Intermediate Similarity NPC259252
0.7474 Intermediate Similarity NPC93027
0.7473 Intermediate Similarity NPC152684
0.7444 Intermediate Similarity NPC171639
0.7442 Intermediate Similarity NPC25110
0.7396 Intermediate Similarity NPC476754
0.7391 Intermediate Similarity NPC166458
0.7383 Intermediate Similarity NPC246904
0.7333 Intermediate Similarity NPC472312
0.73 Intermediate Similarity NPC474001
0.7255 Intermediate Similarity NPC476921
0.7222 Intermediate Similarity NPC118329
0.7222 Intermediate Similarity NPC152039
0.7222 Intermediate Similarity NPC329782
0.7129 Intermediate Similarity NPC476922
0.7126 Intermediate Similarity NPC125828
0.7113 Intermediate Similarity NPC476752
0.7113 Intermediate Similarity NPC476753
0.7111 Intermediate Similarity NPC12035
0.7059 Intermediate Similarity NPC226509
0.7059 Intermediate Similarity NPC58200
0.7048 Intermediate Similarity NPC476918
0.7033 Intermediate Similarity NPC257962
0.7033 Intermediate Similarity NPC474122
0.6931 Remote Similarity NPC140685
0.6915 Remote Similarity NPC75810
0.6893 Remote Similarity NPC152718
0.6882 Remote Similarity NPC21667
0.6857 Remote Similarity NPC476926
0.6847 Remote Similarity NPC473573
0.6762 Remote Similarity NPC470596
0.6744 Remote Similarity NPC138409
0.6737 Remote Similarity NPC34811
0.6735 Remote Similarity NPC84171
0.6733 Remote Similarity NPC476903
0.6729 Remote Similarity NPC476919
0.6729 Remote Similarity NPC476920
0.6707 Remote Similarity NPC219621
0.6699 Remote Similarity NPC477964
0.6698 Remote Similarity NPC55462
0.6698 Remote Similarity NPC476328
0.6695 Remote Similarity NPC79698
0.6667 Remote Similarity NPC184033
0.6667 Remote Similarity NPC21781
0.6636 Remote Similarity NPC469968
0.6636 Remote Similarity NPC80834
0.6633 Remote Similarity NPC249312
0.663 Remote Similarity NPC127430
0.663 Remote Similarity NPC120699
0.6606 Remote Similarity NPC63511
0.6604 Remote Similarity NPC469958
0.6574 Remote Similarity NPC470595
0.6574 Remote Similarity NPC476276
0.6562 Remote Similarity NPC24733
0.6552 Remote Similarity NPC245223
0.6545 Remote Similarity NPC143173
0.6542 Remote Similarity NPC230677
0.6542 Remote Similarity NPC86906
0.6512 Remote Similarity NPC176107
0.6505 Remote Similarity NPC140300
0.6484 Remote Similarity NPC476308
0.6476 Remote Similarity NPC77703
0.6458 Remote Similarity NPC57163
0.6458 Remote Similarity NPC116881
0.6455 Remote Similarity NPC472313
0.6423 Remote Similarity NPC126458
0.6422 Remote Similarity NPC159367
0.6421 Remote Similarity NPC283277
0.6415 Remote Similarity NPC247060
0.6413 Remote Similarity NPC308050
0.6404 Remote Similarity NPC476329
0.6395 Remote Similarity NPC92327
0.6395 Remote Similarity NPC37792
0.6386 Remote Similarity NPC317778
0.6371 Remote Similarity NPC473962
0.6364 Remote Similarity NPC124384
0.6353 Remote Similarity NPC53276
0.6348 Remote Similarity NPC474006
0.6346 Remote Similarity NPC167419
0.6339 Remote Similarity NPC474452
0.6321 Remote Similarity NPC474582
0.6311 Remote Similarity NPC311164
0.6311 Remote Similarity NPC272732
0.6306 Remote Similarity NPC472359
0.6292 Remote Similarity NPC159577
0.6292 Remote Similarity NPC35734
0.6292 Remote Similarity NPC282593
0.6289 Remote Similarity NPC135639
0.6289 Remote Similarity NPC61321
0.6289 Remote Similarity NPC78058
0.6289 Remote Similarity NPC143344
0.6289 Remote Similarity NPC207048
0.6289 Remote Similarity NPC234822
0.6286 Remote Similarity NPC91604
0.6279 Remote Similarity NPC469970
0.6262 Remote Similarity NPC471083
0.6262 Remote Similarity NPC50815
0.6262 Remote Similarity NPC476755
0.625 Remote Similarity NPC79238
0.625 Remote Similarity NPC247220
0.625 Remote Similarity NPC474459
0.6239 Remote Similarity NPC474695
0.6226 Remote Similarity NPC275686
0.6226 Remote Similarity NPC135799
0.6222 Remote Similarity NPC115023
0.6204 Remote Similarity NPC241879
0.6196 Remote Similarity NPC293803
0.619 Remote Similarity NPC474164
0.6182 Remote Similarity NPC25340
0.618 Remote Similarity NPC184919
0.6163 Remote Similarity NPC206660
0.6154 Remote Similarity NPC474228
0.6154 Remote Similarity NPC303613
0.6154 Remote Similarity NPC251705
0.6145 Remote Similarity NPC324944
0.6134 Remote Similarity NPC472458
0.6117 Remote Similarity NPC247316
0.6111 Remote Similarity NPC477856
0.6111 Remote Similarity NPC214770
0.6111 Remote Similarity NPC307176
0.6091 Remote Similarity NPC195841
0.6091 Remote Similarity NPC233256
0.6071 Remote Similarity NPC175585
0.6071 Remote Similarity NPC472827
0.6067 Remote Similarity NPC20610
0.6067 Remote Similarity NPC271640
0.6061 Remote Similarity NPC76283
0.6055 Remote Similarity NPC90538
0.605 Remote Similarity NPC242692
0.6044 Remote Similarity NPC234707
0.6038 Remote Similarity NPC292819
0.6024 Remote Similarity NPC173815
0.6023 Remote Similarity NPC176171
0.6022 Remote Similarity NPC255650
0.6022 Remote Similarity NPC473171
0.6019 Remote Similarity NPC118275
0.6 Remote Similarity NPC182815
0.6 Remote Similarity NPC472831
0.6 Remote Similarity NPC139397
0.5983 Remote Similarity NPC477121
0.5978 Remote Similarity NPC470045
0.5978 Remote Similarity NPC470044
0.5963 Remote Similarity NPC176012
0.5957 Remote Similarity NPC214125
0.5957 Remote Similarity NPC174803
0.5957 Remote Similarity NPC320667
0.5957 Remote Similarity NPC474463
0.5957 Remote Similarity NPC259989
0.5957 Remote Similarity NPC69408
0.5955 Remote Similarity NPC476135
0.5952 Remote Similarity NPC472830
0.5952 Remote Similarity NPC60772
0.5946 Remote Similarity NPC36497
0.5943 Remote Similarity NPC289140
0.5938 Remote Similarity NPC268580
0.5934 Remote Similarity NPC251929
0.5934 Remote Similarity NPC40574
0.5934 Remote Similarity NPC260040
0.5934 Remote Similarity NPC2634
0.5934 Remote Similarity NPC265782
0.593 Remote Similarity NPC477461
0.593 Remote Similarity NPC477459
0.593 Remote Similarity NPC252684
0.5922 Remote Similarity NPC473056
0.5914 Remote Similarity NPC309852
0.5914 Remote Similarity NPC255021
0.5913 Remote Similarity NPC56796
0.5913 Remote Similarity NPC124358
0.5909 Remote Similarity NPC474583
0.5904 Remote Similarity NPC318036
0.5893 Remote Similarity NPC46981
0.5893 Remote Similarity NPC244982
0.5893 Remote Similarity NPC476756
0.5876 Remote Similarity NPC250632
0.5876 Remote Similarity NPC474509
0.5872 Remote Similarity NPC34193
0.587 Remote Similarity NPC470078
0.587 Remote Similarity NPC110615
0.587 Remote Similarity NPC190035
0.587 Remote Similarity NPC305501
0.587 Remote Similarity NPC54123
0.5865 Remote Similarity NPC145707
0.5856 Remote Similarity NPC475239
0.5856 Remote Similarity NPC119329
0.5856 Remote Similarity NPC212874
0.5854 Remote Similarity NPC237286
0.5851 Remote Similarity NPC63284

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC157479 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
0.6813 Remote Similarity NPD7155 Clinical (unspecified phase)
0.6591 Remote Similarity NPD5365 Phase 2
0.6239 Remote Similarity NPD7333 Discontinued
0.6238 Remote Similarity NPD6934 Discontinued
0.6214 Remote Similarity NPD5769 Clinical (unspecified phase)
0.6111 Remote Similarity NPD4747 Approved
0.6095 Remote Similarity NPD5349 Clinical (unspecified phase)
0.6058 Remote Similarity NPD5771 Approved
0.6 Remote Similarity NPD4137 Phase 3
0.5934 Remote Similarity NPD4691 Approved
0.5934 Remote Similarity NPD6939 Phase 2
0.5934 Remote Similarity NPD6938 Clinical (unspecified phase)
0.5914 Remote Similarity NPD5733 Approved
0.587 Remote Similarity NPD816 Approved
0.587 Remote Similarity NPD815 Approved
0.5745 Remote Similarity NPD4687 Approved
0.5745 Remote Similarity NPD4058 Approved
0.5714 Remote Similarity NPD3621 Clinical (unspecified phase)
0.57 Remote Similarity NPD3527 Clinical (unspecified phase)
0.5699 Remote Similarity NPD5276 Approved
0.5657 Remote Similarity NPD8028 Phase 2
0.5612 Remote Similarity NPD4195 Approved
0.5603 Remote Similarity NPD4063 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   10961666
ChEMBL   CHEMBL424100
ZINC  

Physicochemical Properties

Molecular Weight:  468.41
ALogP:  2.0736
MLogP:  4.54
XLogP:  8.166
# Rotatable Bonds:  15
Polar Surface Area:  23.55
# H-Bond Aceptor:  3
# H-Bond Donor:  0
# Rings:  4
# Heavy Atoms:  34

Download Data

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Structure MOL file  
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Biological Activities  
Similar NPs/Drugs