Natural Product: NPC108441

Natural Product ID:  NPC108441
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C10H20O2
Standard InCHIKey:  RBNWAMSGVWEHFP-WAAGHKOSSA-N
Standard InCHI:  InChI=1S/C10H20O2/c1-9(2,11)8-4-6-10(3,12)7-5-8/h8,11-12H,4-7H2,1-3H3/t8-,10+
Canonical SMILES:  C[C@]1(O)CC[C@H](CC1)C(O)(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
NPO13368 Monomorium delagoense Species Formicidae Eukaryota UNPD*
NPO14260 Euphorbia kansui Species Euphorbiaceae Eukaryota UNPD*
NPO12693 Mesembryanthemum tortuosum Species Aizoaceae Eukaryota UNPD*
NPO14465 Ramalina terebrata Species Ramalinaceae Eukaryota UNPD*
NPO7027 Metapenaeus macleayi Species Penaeidae Eukaryota UNPD*
NPO10773 Dalbergia rubiginosa Species Fabaceae Eukaryota UNPD*
NPO13274 Illicium verum Species Schisandraceae Eukaryota UNPD*
NPO12181 Albizia julibrissin Species Fabaceae Eukaryota UNPD*
NPO18379 Satureja atropatana Species Lamiaceae Eukaryota UNPD*
NPO10551 Acanthopanax ricinifolius NA NA NA UNPD*
NPO8896 Anacardium occidentale Species Anacardiaceae Eukaryota UNPD*
NPO16626 Leucetta microrhaphis Species Leucettidae Eukaryota UNPD*
NPO13970 Caryopteris mongholica Species Lamiaceae Eukaryota UNPD*
NPO6519 Calocera viscosa Species Dacrymycetaceae Eukaryota UNPD*
NPO5911 Anchusa officinalis Species Boraginaceae Eukaryota UNPD*
NPO16137 Mappia foetida Species Icacinaceae Eukaryota UNPD*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT533 Protein-Protein Interaction Runt-related transcription factor 1/Core-binding factor subunit beta Homo sapiens Potency 1122 nM PubChem BioAssay data set
NPT199 Individual Protein DNA polymerase kappa Homo sapiens Potency 26679.5 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 NPC108441 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 NPC77550
0.82 Intermediate Similarity NPC102336
0.82 Intermediate Similarity NPC36002
0.7857 Intermediate Similarity NPC328441
0.7826 Intermediate Similarity NPC144891
0.7755 Intermediate Similarity NPC316035
0.7708 Intermediate Similarity NPC223468
0.7708 Intermediate Similarity NPC176309
0.7708 Intermediate Similarity NPC147343
0.7708 Intermediate Similarity NPC287550
0.7708 Intermediate Similarity NPC84030
0.7708 Intermediate Similarity NPC198540
0.7447 Intermediate Similarity NPC302939
0.7447 Intermediate Similarity NPC287331
0.74 Intermediate Similarity NPC294858
0.7358 Intermediate Similarity NPC202146
0.7358 Intermediate Similarity NPC32222
0.7347 Intermediate Similarity NPC14552
0.7292 Intermediate Similarity NPC313795
0.7273 Intermediate Similarity NPC135438
0.7273 Intermediate Similarity NPC236588
0.7222 Intermediate Similarity NPC471269
0.72 Intermediate Similarity NPC100445
0.7143 Intermediate Similarity NPC47663
0.7119 Intermediate Similarity NPC94897
0.7091 Intermediate Similarity NPC170780
0.7037 Intermediate Similarity NPC53209
0.7018 Intermediate Similarity NPC185116
0.6949 Remote Similarity NPC209686
0.6949 Remote Similarity NPC236099
0.6949 Remote Similarity NPC249078
0.6939 Remote Similarity NPC240994
0.6909 Remote Similarity NPC45387
0.6889 Remote Similarity NPC177022
0.6875 Remote Similarity NPC82843
0.6842 Remote Similarity NPC215671
0.6842 Remote Similarity NPC87296
0.6842 Remote Similarity NPC475515
0.6809 Remote Similarity NPC160261
0.6809 Remote Similarity NPC469759
0.6792 Remote Similarity NPC307022
0.6786 Remote Similarity NPC3025
0.6786 Remote Similarity NPC39068
0.6786 Remote Similarity NPC179024
0.6786 Remote Similarity NPC264779
0.678 Remote Similarity NPC95804
0.678 Remote Similarity NPC185547
0.6774 Remote Similarity NPC88454
0.6774 Remote Similarity NPC253303
0.6774 Remote Similarity NPC117607
0.6774 Remote Similarity NPC101307
0.6774 Remote Similarity NPC269077
0.6731 Remote Similarity NPC127997
0.6731 Remote Similarity NPC95969
0.6724 Remote Similarity NPC95958
0.6667 Remote Similarity NPC245795
0.6667 Remote Similarity NPC119425
0.6667 Remote Similarity NPC474756
0.661 Remote Similarity NPC475412
0.6596 Remote Similarity NPC221022
0.6562 Remote Similarity NPC254037
0.6562 Remote Similarity NPC470833
0.6562 Remote Similarity NPC66407
0.6562 Remote Similarity NPC129829
0.6552 Remote Similarity NPC474769
0.6552 Remote Similarity NPC162685
0.6552 Remote Similarity NPC189290
0.6545 Remote Similarity NPC161473
0.6538 Remote Similarity NPC314087
0.65 Remote Similarity NPC282694
0.65 Remote Similarity NPC194208
0.65 Remote Similarity NPC79576
0.6481 Remote Similarity NPC274261
0.6481 Remote Similarity NPC291724
0.6462 Remote Similarity NPC192192
0.6452 Remote Similarity NPC19311
0.6452 Remote Similarity NPC230047
0.6452 Remote Similarity NPC471200
0.6452 Remote Similarity NPC80463
0.6452 Remote Similarity NPC260116
0.6441 Remote Similarity NPC310228
0.6441 Remote Similarity NPC475968
0.6441 Remote Similarity NPC52431
0.6406 Remote Similarity NPC469987
0.6406 Remote Similarity NPC266578
0.6393 Remote Similarity NPC114891
0.6364 Remote Similarity NPC476149
0.6364 Remote Similarity NPC252182
0.6364 Remote Similarity NPC179169
0.6364 Remote Similarity NPC187471
0.6364 Remote Similarity NPC157781
0.6364 Remote Similarity NPC244869
0.6364 Remote Similarity NPC35519
0.6364 Remote Similarity NPC306195
0.6364 Remote Similarity NPC311102
0.6364 Remote Similarity NPC300235
0.6364 Remote Similarity NPC476136
0.6364 Remote Similarity NPC470071
0.6364 Remote Similarity NPC1340
0.6364 Remote Similarity NPC127094
0.6364 Remote Similarity NPC181255
0.6333 Remote Similarity NPC240506
0.6316 Remote Similarity NPC84824
0.6316 Remote Similarity NPC300189
0.6316 Remote Similarity NPC67508
0.6308 Remote Similarity NPC234511
0.6308 Remote Similarity NPC477820
0.6296 Remote Similarity NPC131623
0.629 Remote Similarity NPC128608
0.629 Remote Similarity NPC118937
0.629 Remote Similarity NPC159654
0.629 Remote Similarity NPC101128
0.629 Remote Similarity NPC281540
0.629 Remote Similarity NPC167995
0.6271 Remote Similarity NPC476735
0.6269 Remote Similarity NPC95165
0.6269 Remote Similarity NPC153719
0.625 Remote Similarity NPC41542
0.625 Remote Similarity NPC476928
0.625 Remote Similarity NPC185874
0.625 Remote Similarity NPC139207
0.625 Remote Similarity NPC48079
0.625 Remote Similarity NPC192962
0.623 Remote Similarity NPC71460
0.623 Remote Similarity NPC63111
0.623 Remote Similarity NPC148174
0.623 Remote Similarity NPC218585
0.623 Remote Similarity NPC475807
0.623 Remote Similarity NPC172622
0.6222 Remote Similarity NPC283682
0.6212 Remote Similarity NPC283316
0.6212 Remote Similarity NPC63588
0.6212 Remote Similarity NPC251201
0.6212 Remote Similarity NPC232925
0.6207 Remote Similarity NPC24443
0.619 Remote Similarity NPC243469
0.619 Remote Similarity NPC64123
0.619 Remote Similarity NPC190827
0.619 Remote Similarity NPC475943
0.619 Remote Similarity NPC300442
0.619 Remote Similarity NPC472946
0.619 Remote Similarity NPC258595
0.6182 Remote Similarity NPC26906
0.6182 Remote Similarity NPC214584
0.6176 Remote Similarity NPC470151
0.6176 Remote Similarity NPC166250
0.6176 Remote Similarity NPC192501
0.6176 Remote Similarity NPC228994
0.6176 Remote Similarity NPC475458
0.6176 Remote Similarity NPC304499
0.6176 Remote Similarity NPC10476
0.6154 Remote Similarity NPC473914
0.6154 Remote Similarity NPC2648
0.6154 Remote Similarity NPC472741
0.6154 Remote Similarity NPC276616
0.6154 Remote Similarity NPC244790
0.6154 Remote Similarity NPC314679
0.6154 Remote Similarity NPC475893
0.6129 Remote Similarity NPC50435
0.6129 Remote Similarity NPC292419
0.6129 Remote Similarity NPC174956
0.6129 Remote Similarity NPC290791
0.6111 Remote Similarity NPC224987
0.6102 Remote Similarity NPC291147
0.6094 Remote Similarity NPC142712
0.6094 Remote Similarity NPC44122
0.6094 Remote Similarity NPC103734
0.6087 Remote Similarity NPC472952
0.6087 Remote Similarity NPC472950
0.6087 Remote Similarity NPC158208
0.6087 Remote Similarity NPC91387
0.6087 Remote Similarity NPC186851
0.6087 Remote Similarity NPC231680
0.6087 Remote Similarity NPC270306
0.6087 Remote Similarity NPC317242
0.6087 Remote Similarity NPC243027
0.6087 Remote Similarity NPC196136
0.6078 Remote Similarity NPC15162
0.6071 Remote Similarity NPC71506
0.6071 Remote Similarity NPC177112
0.6066 Remote Similarity NPC66020
0.6061 Remote Similarity NPC210323
0.6061 Remote Similarity NPC107919
0.6061 Remote Similarity NPC299948
0.6061 Remote Similarity NPC470830
0.6061 Remote Similarity NPC241085
0.6034 Remote Similarity NPC283655
0.6034 Remote Similarity NPC178223
0.6034 Remote Similarity NPC166894
0.6034 Remote Similarity NPC89069
0.6034 Remote Similarity NPC277917
0.6032 Remote Similarity NPC199937
0.6032 Remote Similarity NPC69149
0.6032 Remote Similarity NPC68656
0.6032 Remote Similarity NPC476702
0.6032 Remote Similarity NPC219940
0.6032 Remote Similarity NPC144650
0.6029 Remote Similarity NPC470610
0.6 Remote Similarity NPC204233
0.6 Remote Similarity NPC82337

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC108441 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
1.0 High Similarity NPD388 Approved
1.0 High Similarity NPD386 Approved
0.7708 Intermediate Similarity NPD385 Approved
0.7708 Intermediate Similarity NPD384 Approved
0.7447 Intermediate Similarity NPD367 Approved
0.7119 Intermediate Similarity NPD371 Approved
0.6727 Remote Similarity NPD615 Clinical (unspecified phase)
0.62 Remote Similarity NPD1462 Approved
0.6154 Remote Similarity NPD5360 Phase 3
0.6154 Remote Similarity NPD5361 Clinical (unspecified phase)
0.6154 Remote Similarity NPD634 Phase 3
0.6122 Remote Similarity NPD1460 Approved
0.6061 Remote Similarity NPD4267 Clinical (unspecified phase)
0.597 Remote Similarity NPD4787 Phase 1
0.5942 Remote Similarity NPD1811 Approved
0.5942 Remote Similarity NPD1810 Approved
0.5938 Remote Similarity NPD3171 Clinical (unspecified phase)
0.5882 Remote Similarity NPD4758 Discontinued
0.5857 Remote Similarity NPD3703 Phase 2
0.5846 Remote Similarity NPD4224 Phase 2
0.5821 Remote Similarity NPD3700 Clinical (unspecified phase)
0.5821 Remote Similarity NPD3699 Clinical (unspecified phase)
0.5806 Remote Similarity NPD1145 Discontinued
0.5686 Remote Similarity NPD9426 Discontinued
0.5652 Remote Similarity NPD4809 Clinical (unspecified phase)
0.5652 Remote Similarity NPD4808 Clinical (unspecified phase)
0.5616 Remote Similarity NPD6697 Approved
0.5616 Remote Similarity NPD6114 Approved
0.5616 Remote Similarity NPD6115 Approved
0.5616 Remote Similarity NPD6118 Approved
0.56 Remote Similarity NPD9450 Approved
0.56 Remote Similarity NPD77 Approved

Structure

External Identifiers

PubChem CID  
ChEMBL   CHEMBL1513871
ZINC  

Physicochemical Properties

Molecular Weight:  172.15
ALogP:  0.5444
MLogP:  2.34
XLogP:  1.577
# Rotatable Bonds:  6
Polar Surface Area:  40.46
# H-Bond Aceptor:  2
# H-Bond Donor:  2
# Rings:  1
# Heavy Atoms:  12

Download Data

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