Natural Product: NPC257962

Natural Product ID:  NPC257962
Common Name:   Epipachysamine E
IUPAC Name:   N-[(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-methylbut-2-enamide
Synonyms:   Epipachysamine E
Molecular Formula:   C28H48N2O
Standard InCHIKey:  MGEUOPIPYIANSI-BXTKZHJHSA-N
Standard InCHI:  InChI=1S/C28H48N2O/c1-18(2)16-26(31)29-21-12-14-27(4)20(17-21)8-9-22-24-11-10-23(19(3)30(6)7)28(24,5)15-13-25(22)27/h16,19-25H,8-15,17H2,1-7H3,(H,29,31)/t19-,20-,21-,22-,23+,24-,25-,27-,28+/m0/s1
Canonical SMILES:  CC(=CC(=N[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](N(C)C)C)C)C)O)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
NPO13852 Pachysandra terminalis Species Buxaceae Eukaryota PMID[22804108]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT82 Cell Line MDA-MB-231 Homo sapiens IC50 = 410 nM 23398362

  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 NPC257962 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
0.9494 High Similarity NPC152684
0.8533 High Similarity NPC245223
0.8235 Intermediate Similarity NPC166458
0.7821 Intermediate Similarity NPC124384
0.7732 Intermediate Similarity NPC36497
0.7647 Intermediate Similarity NPC90150
0.7553 Intermediate Similarity NPC167419
0.7551 Intermediate Similarity NPC55462
0.7439 Intermediate Similarity NPC476904
0.7423 Intermediate Similarity NPC471083
0.7423 Intermediate Similarity NPC152718
0.7407 Intermediate Similarity NPC21773
0.7333 Intermediate Similarity NPC21781
0.7303 Intermediate Similarity NPC147513
0.7255 Intermediate Similarity NPC72753
0.7245 Intermediate Similarity NPC50815
0.7245 Intermediate Similarity NPC226509
0.72 Intermediate Similarity NPC230677
0.7172 Intermediate Similarity NPC90538
0.7159 Intermediate Similarity NPC215474
0.7115 Intermediate Similarity NPC80834
0.7115 Intermediate Similarity NPC469968
0.7113 Intermediate Similarity NPC140685
0.71 Intermediate Similarity NPC469958
0.7087 Intermediate Similarity NPC472359
0.7073 Intermediate Similarity NPC120167
0.7073 Intermediate Similarity NPC473442
0.7071 Intermediate Similarity NPC247060
0.7059 Intermediate Similarity NPC7214
0.7033 Intermediate Similarity NPC157479
0.7019 Intermediate Similarity NPC66862
0.7011 Intermediate Similarity NPC211322
0.6988 Remote Similarity NPC265789
0.6962 Remote Similarity NPC53276
0.6961 Remote Similarity NPC25340
0.6916 Remote Similarity NPC165396
0.6875 Remote Similarity NPC469970
0.6869 Remote Similarity NPC275686
0.6835 Remote Similarity NPC477740
0.6778 Remote Similarity NPC224072
0.6774 Remote Similarity NPC43308
0.6744 Remote Similarity NPC125828
0.6739 Remote Similarity NPC182106
0.6739 Remote Similarity NPC311769
0.6739 Remote Similarity NPC24733
0.6735 Remote Similarity NPC476903
0.6703 Remote Similarity NPC171639
0.6667 Remote Similarity NPC474583
0.6667 Remote Similarity NPC329782
0.6667 Remote Similarity NPC476308
0.6667 Remote Similarity NPC118329
0.6667 Remote Similarity NPC152039
0.6667 Remote Similarity NPC25110
0.6636 Remote Similarity NPC56796
0.6627 Remote Similarity NPC271640
0.6593 Remote Similarity NPC283277
0.6593 Remote Similarity NPC39966
0.6593 Remote Similarity NPC472312
0.6588 Remote Similarity NPC476329
0.6559 Remote Similarity NPC75810
0.6556 Remote Similarity NPC12035
0.6526 Remote Similarity NPC259252
0.6509 Remote Similarity NPC175585
0.6506 Remote Similarity NPC476135
0.6489 Remote Similarity NPC56107
0.646 Remote Similarity NPC242692
0.6435 Remote Similarity NPC109151
0.6404 Remote Similarity NPC472458
0.64 Remote Similarity NPC247220
0.6364 Remote Similarity NPC280710
0.6364 Remote Similarity NPC243985
0.6353 Remote Similarity NPC138409
0.6346 Remote Similarity NPC45365
0.6346 Remote Similarity NPC293299
0.6337 Remote Similarity NPC184033
0.6304 Remote Similarity NPC474122
0.63 Remote Similarity NPC311164
0.63 Remote Similarity NPC272732
0.6289 Remote Similarity NPC249312
0.62 Remote Similarity NPC476754
0.619 Remote Similarity NPC241879
0.6176 Remote Similarity NPC240650
0.617 Remote Similarity NPC21667
0.6145 Remote Similarity NPC476682
0.6132 Remote Similarity NPC119329
0.6129 Remote Similarity NPC192456
0.6129 Remote Similarity NPC109533
0.6117 Remote Similarity NPC91604
0.6111 Remote Similarity NPC159367
0.6102 Remote Similarity NPC237286
0.61 Remote Similarity NPC476753
0.61 Remote Similarity NPC476752
0.6098 Remote Similarity NPC477739
0.6095 Remote Similarity NPC476755
0.6095 Remote Similarity NPC58200
0.6082 Remote Similarity NPC21035
0.6058 Remote Similarity NPC135799
0.6047 Remote Similarity NPC476288
0.6042 Remote Similarity NPC34811
0.6024 Remote Similarity NPC89921
0.6023 Remote Similarity NPC110615
0.602 Remote Similarity NPC34754
0.602 Remote Similarity NPC324405
0.6019 Remote Similarity NPC140300
0.6019 Remote Similarity NPC474164
0.6 Remote Similarity NPC37792
0.6 Remote Similarity NPC118275
0.5981 Remote Similarity NPC470596
0.5977 Remote Similarity NPC184919
0.5977 Remote Similarity NPC472831
0.5941 Remote Similarity NPC93027
0.5926 Remote Similarity NPC324944
0.5904 Remote Similarity NPC219621
0.59 Remote Similarity NPC84171
0.5897 Remote Similarity NPC472828
0.5873 Remote Similarity NPC132847
0.587 Remote Similarity NPC91665
0.5849 Remote Similarity NPC474582
0.5833 Remote Similarity NPC474435
0.5833 Remote Similarity NPC474027
0.5818 Remote Similarity NPC470595
0.5816 Remote Similarity NPC474458
0.5814 Remote Similarity NPC474456
0.5802 Remote Similarity NPC173815
0.5794 Remote Similarity NPC176012
0.5794 Remote Similarity NPC3202
0.5783 Remote Similarity NPC317778
0.578 Remote Similarity NPC86906
0.5778 Remote Similarity NPC474743
0.5769 Remote Similarity NPC289140
0.5761 Remote Similarity NPC244488
0.5761 Remote Similarity NPC247325
0.5752 Remote Similarity NPC476498
0.5727 Remote Similarity NPC476756
0.5727 Remote Similarity NPC46981
0.5727 Remote Similarity NPC244982
0.5714 Remote Similarity NPC292819
0.5714 Remote Similarity NPC328052
0.5688 Remote Similarity NPC212874
0.5679 Remote Similarity NPC318036
0.5663 Remote Similarity NPC152211
0.5663 Remote Similarity NPC309825
0.5663 Remote Similarity NPC28755
0.5652 Remote Similarity NPC476499
0.5636 Remote Similarity NPC474695
0.5625 Remote Similarity NPC475724
0.5614 Remote Similarity NPC124358
0.5603 Remote Similarity NPC246904

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC257962 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
0.7419 Intermediate Similarity NPD5771 Approved
0.7234 Intermediate Similarity NPD5769 Clinical (unspecified phase)
0.6471 Remote Similarity NPD6939 Phase 2
0.6471 Remote Similarity NPD6938 Clinical (unspecified phase)
0.6224 Remote Similarity NPD6934 Discontinued
0.6087 Remote Similarity NPD7155 Clinical (unspecified phase)
0.5755 Remote Similarity NPD6404 Discontinued
0.5738 Remote Similarity NPD6330 Clinical (unspecified phase)
0.57 Remote Similarity NPD4723 Approved
0.57 Remote Similarity NPD4722 Approved
0.5667 Remote Similarity NPD5365 Phase 2
0.5619 Remote Similarity NPD2895 Discontinued
0.5607 Remote Similarity NPD8418 Phase 2

Structure

External Identifiers

PubChem CID   10048235
ChEMBL   CHEMBL2087208
ZINC  

Physicochemical Properties

Molecular Weight:  428.38
ALogP:  2.352
MLogP:  4.21
XLogP:  8.539
# Rotatable Bonds:  12
Polar Surface Area:  35.83
# H-Bond Aceptor:  3
# H-Bond Donor:  1
# Rings:  4
# Heavy Atoms:  31

Download Data

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