Natural Product: NPC472827

Natural Product ID:  NPC472827
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C16H23N
Standard InCHIKey:  OAWMBCXCDRYTHQ-MAZHCROVSA-N
Standard InCHI:  InChI=1S/C16H23N/c1-14(2)10-13(17-4)16-8-5-7-15(3,11-16)9-6-12(14)16/h10,12H,5-9,11H2,1-3H3/t12-,15+,16-/m0/s1
Canonical SMILES:  [C-]#[N+]C1=CC([C@H]2[C@]31CCC[C@](C3)(C)CC2)(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
NPO28764 Phyllidia ocellata Species Phyllidiidae Eukaryota PMID[26056748]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified Ratio IC50 = 45 10560746
NPT757 Organism Plasmodium falciparum 3D7 Plasmodium falciparum 3D7 IC50 = 300 nM 17850214
NPT6 Organism Plasmodium falciparum Plasmodium falciparum GI = 98.3 % 11985471
NPT2 Others Unspecified Ratio IC50 = 45 10.1016/0960-894X(96)00316-2
NPT6 Organism Plasmodium falciparum Plasmodium falciparum IC50 = 360 nM 22037378

  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 NPC472827 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
0.8308 Intermediate Similarity NPC472831
0.8065 Intermediate Similarity NPC219621
0.7619 Intermediate Similarity NPC317778
0.7419 Intermediate Similarity NPC474457
0.7419 Intermediate Similarity NPC474415
0.7419 Intermediate Similarity NPC475696
0.7419 Intermediate Similarity NPC474528
0.7344 Intermediate Similarity NPC311809
0.7313 Intermediate Similarity NPC37792
0.7286 Intermediate Similarity NPC265789
0.7241 Intermediate Similarity NPC22765
0.7188 Intermediate Similarity NPC475716
0.7188 Intermediate Similarity NPC474455
0.7188 Intermediate Similarity NPC474420
0.7188 Intermediate Similarity NPC474454
0.7121 Intermediate Similarity NPC474086
0.7042 Intermediate Similarity NPC21773
0.7 Intermediate Similarity NPC184919
0.7 Intermediate Similarity NPC138409
0.6984 Remote Similarity NPC318036
0.6949 Remote Similarity NPC17518
0.6923 Remote Similarity NPC152211
0.6923 Remote Similarity NPC28755
0.6875 Remote Similarity NPC470370
0.6875 Remote Similarity NPC470369
0.6875 Remote Similarity NPC173815
0.6866 Remote Similarity NPC145715
0.6849 Remote Similarity NPC476904
0.6833 Remote Similarity NPC476681
0.678 Remote Similarity NPC124851
0.6774 Remote Similarity NPC474416
0.6769 Remote Similarity NPC472830
0.6769 Remote Similarity NPC324944
0.6765 Remote Similarity NPC473959
0.6724 Remote Similarity NPC86683
0.6667 Remote Similarity NPC192529
0.6667 Remote Similarity NPC7214
0.6623 Remote Similarity NPC211322
0.6571 Remote Similarity NPC474456
0.6562 Remote Similarity NPC469770
0.6533 Remote Similarity NPC125828
0.6508 Remote Similarity NPC472828
0.6508 Remote Similarity NPC476679
0.6491 Remote Similarity NPC193180
0.6447 Remote Similarity NPC476308
0.6351 Remote Similarity NPC476329
0.6329 Remote Similarity NPC12035
0.6316 Remote Similarity NPC103290
0.6308 Remote Similarity NPC123194
0.629 Remote Similarity NPC200129
0.6286 Remote Similarity NPC476682
0.6271 Remote Similarity NPC202189
0.6269 Remote Similarity NPC469769
0.625 Remote Similarity NPC152039
0.625 Remote Similarity NPC118329
0.625 Remote Similarity NPC329782
0.6207 Remote Similarity NPC105246
0.6207 Remote Similarity NPC190232
0.6173 Remote Similarity NPC471868
0.6173 Remote Similarity NPC472312
0.6173 Remote Similarity NPC283277
0.6173 Remote Similarity NPC215474
0.6167 Remote Similarity NPC114239
0.6167 Remote Similarity NPC296337
0.6167 Remote Similarity NPC241784
0.6167 Remote Similarity NPC13991
0.6154 Remote Similarity NPC476683
0.6098 Remote Similarity NPC171639
0.6071 Remote Similarity NPC157479
0.6071 Remote Similarity NPC166458
0.6049 Remote Similarity NPC474122
0.6029 Remote Similarity NPC60772
0.6 Remote Similarity NPC248411
0.6 Remote Similarity NPC127944
0.5952 Remote Similarity NPC311769
0.5952 Remote Similarity NPC24733
0.5952 Remote Similarity NPC182106
0.5952 Remote Similarity NPC75810
0.5915 Remote Similarity NPC472544
0.5904 Remote Similarity NPC21667
0.5902 Remote Similarity NPC49088
0.589 Remote Similarity NPC323005
0.589 Remote Similarity NPC92327
0.5873 Remote Similarity NPC106990
0.5846 Remote Similarity NPC473728
0.5846 Remote Similarity NPC212905
0.5833 Remote Similarity NPC469662
0.5821 Remote Similarity NPC470893
0.5811 Remote Similarity NPC176107
0.5811 Remote Similarity NPC476135
0.5806 Remote Similarity NPC323445
0.5797 Remote Similarity NPC231129
0.5795 Remote Similarity NPC84171
0.5775 Remote Similarity NPC469728
0.5765 Remote Similarity NPC147513
0.5765 Remote Similarity NPC152684
0.5761 Remote Similarity NPC184033
0.5761 Remote Similarity NPC167419
0.5758 Remote Similarity NPC475272
0.5747 Remote Similarity NPC259252
0.5733 Remote Similarity NPC20610
0.5733 Remote Similarity NPC160209
0.5714 Remote Similarity NPC21781
0.5714 Remote Similarity NPC178644
0.5714 Remote Similarity NPC82919
0.5694 Remote Similarity NPC197238
0.5694 Remote Similarity NPC202118
0.5682 Remote Similarity NPC249312
0.5676 Remote Similarity NPC222366
0.5676 Remote Similarity NPC176171
0.5676 Remote Similarity NPC286669
0.5676 Remote Similarity NPC476039
0.5667 Remote Similarity NPC93027
0.5658 Remote Similarity NPC182815
0.5658 Remote Similarity NPC139397
0.5652 Remote Similarity NPC11130
0.5641 Remote Similarity NPC474743
0.5634 Remote Similarity NPC176621
0.5625 Remote Similarity NPC17810
0.5625 Remote Similarity NPC174803
0.5625 Remote Similarity NPC259989
0.5616 Remote Similarity NPC52449
0.5616 Remote Similarity NPC169275
0.5604 Remote Similarity NPC473314
0.56 Remote Similarity NPC220210
0.56 Remote Similarity NPC20181
0.56 Remote Similarity NPC197805

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC472827 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
0.6438 Remote Similarity NPD6939 Phase 2
0.6438 Remote Similarity NPD6938 Clinical (unspecified phase)
0.6207 Remote Similarity NPD1799 Clinical (unspecified phase)
0.5733 Remote Similarity NPD3621 Clinical (unspecified phase)
0.5714 Remote Similarity NPD3527 Clinical (unspecified phase)
0.5714 Remote Similarity NPD5365 Phase 2
0.5658 Remote Similarity NPD4137 Phase 3
0.5625 Remote Similarity NPD8262 Approved

Structure

External Identifiers

PubChem CID  
ChEMBL   CHEMBL3586298
ZINC  

Physicochemical Properties

Molecular Weight:  229.18
ALogP:  -0.1262
MLogP:  3.11
XLogP:  4.84
# Rotatable Bonds:  3
Polar Surface Area:  4.36
# H-Bond Aceptor:  0
# H-Bond Donor:  0
# Rings:  3
# Heavy Atoms:  17

Download Data

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