Natural Product: NPC124384

Natural Product ID:  NPC124384
Common Name:   N-[(S)-1-((3S,5S,8R,9S,10S,13S,14S,17S)-3-Dimethylamino-10,13-Dimethyl-Hexadecahydro-Cyclopenta[A]Phenanthren-17-Yl)-Ethyl]-Formamide
IUPAC Name:   N-[(1S)-1-[(3S,5S,8R,9S,10S,13S,14S,17S)-3-(dimethylamino)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]formamide
Synonyms:  
Molecular Formula:   C24H42N2O
Standard InCHIKey:  UVZXIKHRPFCSKF-NLGFINLOSA-N
Standard InCHI:  InChI=1S/C24H42N2O/c1-16(25-15-27)20-8-9-21-19-7-6-17-14-18(26(4)5)10-12-23(17,2)22(19)11-13-24(20,21)3/h15-22H,6-14H2,1-5H3,(H,25,27)/t16-,17-,18-,19-,20+,21-,22-,23-,24+/m0/s1
Canonical SMILES:  OC=N[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC[C@@H](C2)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
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 = 6456.54 nM 18077425

  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 NPC124384 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
0.9104 High Similarity NPC245223
0.8769 High Similarity NPC477740
0.8594 High Similarity NPC21781
0.8088 Intermediate Similarity NPC53276
0.7971 Intermediate Similarity NPC469970
0.7917 Intermediate Similarity NPC473442
0.7917 Intermediate Similarity NPC120167
0.7821 Intermediate Similarity NPC257962
0.7794 Intermediate Similarity NPC477739
0.7681 Intermediate Similarity NPC89921
0.7639 Intermediate Similarity NPC271640
0.7639 Intermediate Similarity NPC476288
0.7439 Intermediate Similarity NPC152684
0.7403 Intermediate Similarity NPC25110
0.716 Intermediate Similarity NPC109533
0.7059 Intermediate Similarity NPC21035
0.7027 Intermediate Similarity NPC476135
0.6951 Remote Similarity NPC90150
0.6923 Remote Similarity NPC476904
0.6883 Remote Similarity NPC21773
0.6866 Remote Similarity NPC472828
0.675 Remote Similarity NPC476308
0.6747 Remote Similarity NPC192456
0.6712 Remote Similarity NPC474435
0.6712 Remote Similarity NPC474027
0.6667 Remote Similarity NPC110615
0.6667 Remote Similarity NPC476329
0.6628 Remote Similarity NPC34811
0.6628 Remote Similarity NPC147513
0.6622 Remote Similarity NPC476682
0.6559 Remote Similarity NPC292819
0.6559 Remote Similarity NPC184033
0.6552 Remote Similarity NPC166458
0.6543 Remote Similarity NPC7214
0.6506 Remote Similarity NPC211322
0.6477 Remote Similarity NPC43308
0.6471 Remote Similarity NPC215474
0.6456 Remote Similarity NPC265789
0.6452 Remote Similarity NPC476903
0.6444 Remote Similarity NPC312637
0.641 Remote Similarity NPC472831
0.6383 Remote Similarity NPC473537
0.6364 Remote Similarity NPC157479
0.6364 Remote Similarity NPC56107
0.6316 Remote Similarity NPC252564
0.6316 Remote Similarity NPC475249
0.6289 Remote Similarity NPC471083
0.6289 Remote Similarity NPC470592
0.6267 Remote Similarity NPC475755
0.6263 Remote Similarity NPC36497
0.6263 Remote Similarity NPC55462
0.625 Remote Similarity NPC201712
0.625 Remote Similarity NPC311769
0.625 Remote Similarity NPC24733
0.625 Remote Similarity NPC182106
0.6232 Remote Similarity NPC212905
0.622 Remote Similarity NPC125828
0.6207 Remote Similarity NPC171639
0.62 Remote Similarity NPC25340
0.6186 Remote Similarity NPC475518
0.6176 Remote Similarity NPC201713
0.6164 Remote Similarity NPC476735
0.6163 Remote Similarity NPC329782
0.6163 Remote Similarity NPC152039
0.6163 Remote Similarity NPC118329
0.6162 Remote Similarity NPC470596
0.6143 Remote Similarity NPC475272
0.6122 Remote Similarity NPC50815
0.6122 Remote Similarity NPC476755
0.6092 Remote Similarity NPC472312
0.6092 Remote Similarity NPC283277
0.6067 Remote Similarity NPC75810
0.6061 Remote Similarity NPC241879
0.6047 Remote Similarity NPC12035
0.6044 Remote Similarity NPC259252
0.6023 Remote Similarity NPC323180
0.6019 Remote Similarity NPC472359
0.6 Remote Similarity NPC174117
0.6 Remote Similarity NPC311164
0.6 Remote Similarity NPC272732
0.598 Remote Similarity NPC470595
0.5979 Remote Similarity NPC220111
0.5979 Remote Similarity NPC140685
0.5978 Remote Similarity NPC323156
0.596 Remote Similarity NPC152718
0.596 Remote Similarity NPC247060
0.5955 Remote Similarity NPC175419
0.5938 Remote Similarity NPC289140
0.5921 Remote Similarity NPC218585
0.5921 Remote Similarity NPC71460
0.5921 Remote Similarity NPC148174
0.5918 Remote Similarity NPC275686
0.5918 Remote Similarity NPC135799
0.5905 Remote Similarity NPC56796
0.59 Remote Similarity NPC474583
0.5888 Remote Similarity NPC165396
0.5882 Remote Similarity NPC83047
0.5882 Remote Similarity NPC48127
0.5882 Remote Similarity NPC8009
0.5882 Remote Similarity NPC267217
0.5876 Remote Similarity NPC167419
0.5865 Remote Similarity NPC72753
0.5844 Remote Similarity NPC114891
0.5833 Remote Similarity NPC155985
0.5825 Remote Similarity NPC159367
0.5824 Remote Similarity NPC321340
0.5824 Remote Similarity NPC119633
0.5824 Remote Similarity NPC171698
0.5824 Remote Similarity NPC270957
0.5816 Remote Similarity NPC91604
0.5814 Remote Similarity NPC39308
0.581 Remote Similarity NPC66862
0.5806 Remote Similarity NPC135005
0.5802 Remote Similarity NPC138409
0.58 Remote Similarity NPC226509
0.5795 Remote Similarity NPC474122
0.5769 Remote Similarity NPC69149
0.5769 Remote Similarity NPC473994
0.5761 Remote Similarity NPC320478
0.5755 Remote Similarity NPC80834
0.5755 Remote Similarity NPC469968
0.5743 Remote Similarity NPC90538
0.5733 Remote Similarity NPC324944
0.5733 Remote Similarity NPC162685
0.5729 Remote Similarity NPC280710
0.5729 Remote Similarity NPC243985
0.5728 Remote Similarity NPC476756
0.5728 Remote Similarity NPC244982
0.5714 Remote Similarity NPC474164
0.5714 Remote Similarity NPC140300
0.5714 Remote Similarity NPC139778
0.57 Remote Similarity NPC118275
0.5699 Remote Similarity NPC283751
0.5696 Remote Similarity NPC190827
0.5696 Remote Similarity NPC41577
0.5696 Remote Similarity NPC243469
0.5696 Remote Similarity NPC475943
0.5696 Remote Similarity NPC474380
0.5696 Remote Similarity NPC473276
0.5686 Remote Similarity NPC469958
0.5652 Remote Similarity NPC323958
0.5631 Remote Similarity NPC230677
0.5625 Remote Similarity NPC476753
0.5625 Remote Similarity NPC142712
0.5625 Remote Similarity NPC476752
0.5625 Remote Similarity NPC474456
0.5607 Remote Similarity NPC124358
0.56 Remote Similarity NPC173815

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC124384 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
0.6818 Remote Similarity NPD6934 Discontinued
0.6707 Remote Similarity NPD7155 Clinical (unspecified phase)
0.6383 Remote Similarity NPD7920 Phase 3
0.6383 Remote Similarity NPD7919 Phase 3
0.6316 Remote Similarity NPD8088 Phase 1
0.6286 Remote Similarity NPD3727 Discontinued
0.6176 Remote Similarity NPD4834 Discontinued
0.6082 Remote Similarity NPD8418 Phase 2
0.6076 Remote Similarity NPD6705 Phase 1
0.6064 Remote Similarity NPD5771 Approved
0.6 Remote Similarity NPD8298 Phase 2
0.5941 Remote Similarity NPD6920 Discontinued
0.5895 Remote Similarity NPD5769 Clinical (unspecified phase)
0.5882 Remote Similarity NPD7646 Clinical (unspecified phase)
0.5882 Remote Similarity NPD5379 Clinical (unspecified phase)
0.5857 Remote Similarity NPD5793 Discontinued
0.5825 Remote Similarity NPD8174 Phase 2
0.5825 Remote Similarity NPD6415 Discontinued
0.5824 Remote Similarity NPD8308 Discontinued
0.5735 Remote Similarity NPD872 Approved
0.5735 Remote Similarity NPD874 Approved
0.5682 Remote Similarity NPD3155 Clinical (unspecified phase)
0.5632 Remote Similarity NPD4776 Phase 2
0.5632 Remote Similarity NPD4777 Suspended

Structure

External Identifiers

PubChem CID   44358283
ChEMBL   CHEMBL136317
ZINC  

Physicochemical Properties

Molecular Weight:  374.33
ALogP:  0.8336
MLogP:  3.77
XLogP:  7.425
# Rotatable Bonds:  9
Polar Surface Area:  35.83
# H-Bond Aceptor:  3
# H-Bond Donor:  1
# Rings:  4
# Heavy Atoms:  27

Download Data

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