Natural Product: NPC469970

Natural Product ID:  NPC469970
Common Name:   [(3S,8R,9S,10S,13S,14S,17S)-17-((S)-1-Dimethylamino-Ethyl)-10,13-Dimethyl-Hexadecahydro-Cyclopenta[A]Phenanthren-3-Yl]-Methyl-Amine
IUPAC Name:   (3S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-N,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine
Synonyms:  
Molecular Formula:   C24H44N2
Standard InCHIKey:  NLOJUKSOUNWUSW-NUOWXSDFSA-N
Standard InCHI:  InChI=1S/C24H44N2/c1-16(26(5)6)20-9-10-21-19-8-7-17-15-18(25-4)11-13-23(17,2)22(19)12-14-24(20,21)3/h16-22,25H,7-15H2,1-6H3/t16-,17?,18-,19-,20+,21-,22-,23-,24+/m0/s1
Canonical SMILES:  CN[C@H]1CC[C@]2(C(C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](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
NPO27888 Sarcococca saligna Species Buxaceae Eukaryota PMID[14643329]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT204 Individual Protein Acetylcholinesterase Homo sapiens IC50 = 6165.95 nM DrugMatrix in vivo data: Biochemistry

  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 NPC469970 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
0.9833 High Similarity NPC53276
0.9524 High Similarity NPC271640
0.9167 High Similarity NPC21781
0.8571 High Similarity NPC25110
0.7973 Intermediate Similarity NPC211322
0.7971 Intermediate Similarity NPC245223
0.7971 Intermediate Similarity NPC124384
0.7857 Intermediate Similarity NPC473442
0.7857 Intermediate Similarity NPC120167
0.7532 Intermediate Similarity NPC329782
0.7532 Intermediate Similarity NPC152039
0.7532 Intermediate Similarity NPC118329
0.75 Intermediate Similarity NPC110615
0.7436 Intermediate Similarity NPC472312
0.7407 Intermediate Similarity NPC43308
0.7403 Intermediate Similarity NPC12035
0.7302 Intermediate Similarity NPC472828
0.7297 Intermediate Similarity NPC476904
0.726 Intermediate Similarity NPC21773
0.7195 Intermediate Similarity NPC21035
0.6951 Remote Similarity NPC24733
0.6883 Remote Similarity NPC7214
0.6875 Remote Similarity NPC90150
0.6875 Remote Similarity NPC474122
0.6875 Remote Similarity NPC257962
0.6857 Remote Similarity NPC477740
0.6824 Remote Similarity NPC323156
0.68 Remote Similarity NPC265789
0.6615 Remote Similarity NPC212905
0.6585 Remote Similarity NPC283277
0.6562 Remote Similarity NPC201713
0.6548 Remote Similarity NPC152684
0.6548 Remote Similarity NPC34811
0.6548 Remote Similarity NPC147513
0.6538 Remote Similarity NPC125828
0.6506 Remote Similarity NPC153734
0.6506 Remote Similarity NPC171639
0.65 Remote Similarity NPC39308
0.6484 Remote Similarity NPC473537
0.6413 Remote Similarity NPC475249
0.6413 Remote Similarity NPC252564
0.6404 Remote Similarity NPC476753
0.6404 Remote Similarity NPC476752
0.6386 Remote Similarity NPC215474
0.6344 Remote Similarity NPC201712
0.6333 Remote Similarity NPC476754
0.6279 Remote Similarity NPC56107
0.6279 Remote Similarity NPC157479
0.6277 Remote Similarity NPC475518
0.6265 Remote Similarity NPC109533
0.625 Remote Similarity NPC259989
0.625 Remote Similarity NPC174803
0.6211 Remote Similarity NPC58200
0.6203 Remote Similarity NPC17770
0.6164 Remote Similarity NPC474435
0.6164 Remote Similarity NPC474027
0.6164 Remote Similarity NPC475755
0.6163 Remote Similarity NPC311769
0.6163 Remote Similarity NPC182106
0.6118 Remote Similarity NPC21667
0.6087 Remote Similarity NPC174117
0.6067 Remote Similarity NPC135005
0.6066 Remote Similarity NPC15231
0.6056 Remote Similarity NPC324944
0.6029 Remote Similarity NPC475272
0.6027 Remote Similarity NPC477739
0.6 Remote Similarity NPC135799
0.6 Remote Similarity NPC84171
0.5974 Remote Similarity NPC476288
0.5955 Remote Similarity NPC259252
0.5946 Remote Similarity NPC89921
0.5915 Remote Similarity NPC173815
0.5914 Remote Similarity NPC155985
0.5842 Remote Similarity NPC473994
0.58 Remote Similarity NPC244982
0.58 Remote Similarity NPC476756
0.5795 Remote Similarity NPC75810
0.5789 Remote Similarity NPC167419
0.5789 Remote Similarity NPC474164
0.5789 Remote Similarity NPC292819
0.5784 Remote Similarity NPC72753
0.5775 Remote Similarity NPC318036
0.5773 Remote Similarity NPC118275
0.5743 Remote Similarity NPC159367
0.5733 Remote Similarity NPC472544
0.573 Remote Similarity NPC166458
0.5728 Remote Similarity NPC66862
0.57 Remote Similarity NPC230677
0.5692 Remote Similarity NPC181141
0.5684 Remote Similarity NPC476903
0.5673 Remote Similarity NPC124358
0.5652 Remote Similarity NPC312637
0.5631 Remote Similarity NPC472313
0.5612 Remote Similarity NPC474582
0.56 Remote Similarity NPC219621

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC469970 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
0.7167 Intermediate Similarity NPD872 Approved
0.7167 Intermediate Similarity NPD874 Approved
0.7143 Intermediate Similarity NPD3721 Approved
0.7143 Intermediate Similarity NPD3722 Approved
0.697 Remote Similarity NPD628 Phase 3
0.697 Remote Similarity NPD625 Approved
0.697 Remote Similarity NPD627 Approved
0.697 Remote Similarity NPD626 Phase 3
0.6667 Remote Similarity NPD3727 Discontinued
0.6625 Remote Similarity NPD7155 Clinical (unspecified phase)
0.6562 Remote Similarity NPD4834 Discontinued
0.6557 Remote Similarity NPD873 Approved
0.6557 Remote Similarity NPD871 Approved
0.65 Remote Similarity NPD390 Approved
0.65 Remote Similarity NPD718 Approved
0.6484 Remote Similarity NPD7919 Phase 3
0.6484 Remote Similarity NPD7920 Phase 3
0.6471 Remote Similarity NPD8308 Discontinued
0.6413 Remote Similarity NPD8088 Phase 1
0.6364 Remote Similarity NPD5365 Phase 2
0.625 Remote Similarity NPD5379 Clinical (unspecified phase)
0.6212 Remote Similarity NPD5793 Discontinued
0.6066 Remote Similarity NPD347 Approved
0.6066 Remote Similarity NPD346 Approved
0.6 Remote Similarity NPD6934 Discontinued
0.5904 Remote Similarity NPD4777 Suspended
0.5904 Remote Similarity NPD4776 Phase 2
0.5714 Remote Similarity NPD3712 Phase 3
0.5714 Remote Similarity NPD3711 Phase 3

Structure

External Identifiers

PubChem CID   44358095
ChEMBL   CHEMBL139685
ZINC  

Physicochemical Properties

Molecular Weight:  360.35
ALogP:  0.7781
MLogP:  3.88
XLogP:  7.291
# Rotatable Bonds:  9
Polar Surface Area:  15.27
# H-Bond Aceptor:  2
# H-Bond Donor:  1
# Rings:  4
# Heavy Atoms:  26

Download Data

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