Natural Product: NPC94632

Natural Product ID:  NPC94632
Common Name:   [(1R,3S,4S)-4,7,7-Trimethyl-3-Bicyclo[2.2.1]Heptanyl] 2-Thiocyanatoacetate
IUPAC Name:   [(1R,3S,4S)-4,7,7-trimethyl-3-bicyclo[2.2.1]heptanyl] 2-thiocyanatoacetate
Synonyms:  
Molecular Formula:   C13H19NO2S
Standard InCHIKey:  IXEVGHXRXDBAOB-GBIKHYSHSA-N
Standard InCHI:  InChI=1S/C13H19NO2S/c1-12(2)9-4-5-13(12,3)10(6-9)16-11(15)7-17-8-14/h9-10H,4-7H2,1-3H3/t9-,10+,13-/m1/s1
Canonical SMILES:  N#CSCC(=O)O[C@H]1C[C@@H]2C([C@]1(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
NPO13274 Illicium verum Species Schisandraceae Eukaryota TM-MC*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT483 Individual Protein Prelamin-A/C Homo sapiens Potency = 6309.6 nM PubChem BioAssay data set
NPT94 Individual Protein Aldehyde dehydrogenase 1A1 Homo sapiens Potency = 1778.3 nM PubChem BioAssay data set
NPT198 Individual Protein Vitamin D receptor Homo sapiens Potency 50118.7 nM PubChem BioAssay data set

  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 NPC94632 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
1.0 High Similarity NPC168596
0.8462 Intermediate Similarity NPC230070
0.8462 Intermediate Similarity NPC87828
0.8462 Intermediate Similarity NPC9880
0.8333 Intermediate Similarity NPC66145
0.8209 Intermediate Similarity NPC83088
0.7042 Intermediate Similarity NPC84218
0.6812 Remote Similarity NPC166894
0.6812 Remote Similarity NPC89069
0.6812 Remote Similarity NPC277917
0.6812 Remote Similarity NPC178223
0.6812 Remote Similarity NPC283655
0.6716 Remote Similarity NPC291724
0.6716 Remote Similarity NPC274261
0.662 Remote Similarity NPC29976
0.662 Remote Similarity NPC150713
0.642 Remote Similarity NPC474524
0.642 Remote Similarity NPC475517
0.6341 Remote Similarity NPC478105
0.6329 Remote Similarity NPC22301
0.6322 Remote Similarity NPC69953
0.6322 Remote Similarity NPC29342
0.6322 Remote Similarity NPC2572
0.631 Remote Similarity NPC471045
0.6265 Remote Similarity NPC472472
0.6235 Remote Similarity NPC476176
0.6234 Remote Similarity NPC157518
0.622 Remote Similarity NPC272359
0.619 Remote Similarity NPC171658
0.6163 Remote Similarity NPC474714
0.6145 Remote Similarity NPC186851
0.6133 Remote Similarity NPC204173
0.6111 Remote Similarity NPC64862
0.6111 Remote Similarity NPC131365
0.6098 Remote Similarity NPC248567
0.6047 Remote Similarity NPC477287
0.6044 Remote Similarity NPC5943
0.6 Remote Similarity NPC474404
0.6 Remote Similarity NPC212453
0.6 Remote Similarity NPC471151
0.5977 Remote Similarity NPC80622
0.5977 Remote Similarity NPC472470
0.5952 Remote Similarity NPC155441
0.5909 Remote Similarity NPC472471
0.5909 Remote Similarity NPC58631
0.5909 Remote Similarity NPC190940
0.5889 Remote Similarity NPC291310
0.5882 Remote Similarity NPC471046
0.5867 Remote Similarity NPC240206
0.5862 Remote Similarity NPC305835
0.5862 Remote Similarity NPC47808
0.5862 Remote Similarity NPC220379
0.5843 Remote Similarity NPC13494
0.5843 Remote Similarity NPC477284
0.5843 Remote Similarity NPC477286
0.5843 Remote Similarity NPC286719
0.5833 Remote Similarity NPC472944
0.5833 Remote Similarity NPC472945
0.5833 Remote Similarity NPC477867
0.5824 Remote Similarity NPC266651
0.5814 Remote Similarity NPC186109
0.5795 Remote Similarity NPC304194
0.5795 Remote Similarity NPC206735
0.5795 Remote Similarity NPC261616
0.5783 Remote Similarity NPC470243
0.5778 Remote Similarity NPC470261
0.5778 Remote Similarity NPC472473
0.5778 Remote Similarity NPC111582
0.5778 Remote Similarity NPC477285
0.5769 Remote Similarity NPC249078
0.5769 Remote Similarity NPC236099
0.5769 Remote Similarity NPC209686
0.5765 Remote Similarity NPC212733
0.5745 Remote Similarity NPC472233
0.5745 Remote Similarity NPC472234
0.5733 Remote Similarity NPC291147
0.5732 Remote Similarity NPC475062
0.5732 Remote Similarity NPC98711
0.573 Remote Similarity NPC73515
0.5714 Remote Similarity NPC109510
0.5714 Remote Similarity NPC234527
0.5714 Remote Similarity NPC14352
0.5714 Remote Similarity NPC478126
0.5714 Remote Similarity NPC474755
0.5698 Remote Similarity NPC4209
0.5682 Remote Similarity NPC201276
0.5682 Remote Similarity NPC80891
0.5679 Remote Similarity NPC476928
0.567 Remote Similarity NPC39453
0.5667 Remote Similarity NPC289486
0.5667 Remote Similarity NPC60018
0.5667 Remote Similarity NPC154043
0.5667 Remote Similarity NPC61107
0.5667 Remote Similarity NPC202688
0.5647 Remote Similarity NPC167702
0.5647 Remote Similarity NPC55508
0.5647 Remote Similarity NPC280026
0.5647 Remote Similarity NPC477508
0.5641 Remote Similarity NPC95804
0.5641 Remote Similarity NPC306750
0.5641 Remote Similarity NPC185547
0.5632 Remote Similarity NPC143133
0.5632 Remote Similarity NPC207010
0.5632 Remote Similarity NPC298168
0.5632 Remote Similarity NPC317913
0.5632 Remote Similarity NPC169389
0.5625 Remote Similarity NPC165069
0.5625 Remote Similarity NPC473066
0.5625 Remote Similarity NPC474065
0.5618 Remote Similarity NPC472853
0.5618 Remote Similarity NPC66766
0.5618 Remote Similarity NPC117137
0.561 Remote Similarity NPC119838
0.561 Remote Similarity NPC474756
0.5604 Remote Similarity NPC477667
0.5604 Remote Similarity NPC157328
0.5604 Remote Similarity NPC139206
0.5604 Remote Similarity NPC5280
0.5604 Remote Similarity NPC473742
0.5604 Remote Similarity NPC259173
0.56 Remote Similarity NPC3025

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC94632 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
0.625 Remote Similarity NPD586 Phase 1
0.6173 Remote Similarity NPD5777 Approved
0.5952 Remote Similarity NPD3702 Approved
0.5789 Remote Similarity NPD3198 Approved
0.5698 Remote Similarity NPD6117 Approved
0.5682 Remote Similarity NPD4226 Discontinued
0.5647 Remote Similarity NPD6113 Clinical (unspecified phase)
0.5632 Remote Similarity NPD6116 Phase 1
0.561 Remote Similarity NPD229 Approved

Structure

External Identifiers

PubChem CID   220601
ChEMBL   CHEMBL1321590
ZINC  

Physicochemical Properties

Molecular Weight:  253.11
ALogP:  1.8361
MLogP:  2.45
XLogP:  3.218
# Rotatable Bonds:  7
Polar Surface Area:  75.39
# H-Bond Aceptor:  3
# H-Bond Donor:  0
# Rings:  2
# Heavy Atoms:  17

Download Data

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