Natural Product: NPC105780

Natural Product ID:  NPC105780
Common Name:   (Z)-Ascaridole
IUPAC Name:   (1R,4R)-1-methyl-4-propan-2-yl-2,3-dioxabicyclo[2.2.2]oct-5-ene
Synonyms:  
Molecular Formula:   C10H16O2
Standard InCHIKey:  MGYMHQJELJYRQS-VHSXEESVSA-N
Standard InCHI:  InChI=1S/C10H16O2/c1-8(2)10-6-4-9(3,5-7-10)11-12-10/h4,6,8H,5,7H2,1-3H3/t9-,10+/m0/s1
Canonical SMILES:  CC([C@@]12CC[C@@](OO1)(C=C2)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
NPO29622 Siphonostegiae herba NA NA NA TCMSP*
NPO29657 Zanthoxyli pericarpium NA NA NA TCMSP*
NPO7698 Elettaria cardamomum Species Zingiberaceae Eukaryota TM-MC*
NPO5315 Zanthoxylum bungeanum Species Rutaceae Eukaryota TM-MC*
NPO9290 Zanthoxylum piperitum Species Rutaceae Eukaryota TM-MC*
NPO8698 Zanthoxylum schinifolium Species Rutaceae Eukaryota TM-MC*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT780 Organism Sitophilus zeamais Sitophilus zeamais LD50 = 0.86 mg/kg 21360645
NPT780 Organism Sitophilus zeamais Sitophilus zeamais LC50 = 0.84 ug/ml 21360645

  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 NPC105780 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 NPC168518
0.8148 Intermediate Similarity NPC294358
0.8148 Intermediate Similarity NPC40417
0.7143 Intermediate Similarity NPC174956
0.7097 Intermediate Similarity NPC66020
0.7042 Intermediate Similarity NPC474230
0.7042 Intermediate Similarity NPC475025
0.7031 Intermediate Similarity NPC300593
0.7018 Intermediate Similarity NPC214584
0.7018 Intermediate Similarity NPC26906
0.7015 Intermediate Similarity NPC474900
0.7 Intermediate Similarity NPC133580
0.6984 Remote Similarity NPC68679
0.6984 Remote Similarity NPC207007
0.6984 Remote Similarity NPC321867
0.6957 Remote Similarity NPC259049
0.6901 Remote Similarity NPC474231
0.6897 Remote Similarity NPC157781
0.6897 Remote Similarity NPC179169
0.6897 Remote Similarity NPC181255
0.6897 Remote Similarity NPC35519
0.6897 Remote Similarity NPC68014
0.6897 Remote Similarity NPC306195
0.6842 Remote Similarity NPC329773
0.6818 Remote Similarity NPC267027
0.6806 Remote Similarity NPC475027
0.6721 Remote Similarity NPC141699
0.6721 Remote Similarity NPC274396
0.6716 Remote Similarity NPC73603
0.6667 Remote Similarity NPC15162
0.6667 Remote Similarity NPC475931
0.6618 Remote Similarity NPC471238
0.6615 Remote Similarity NPC81615
0.6613 Remote Similarity NPC165808
0.661 Remote Similarity NPC177112
0.661 Remote Similarity NPC71506
0.6571 Remote Similarity NPC23954
0.6571 Remote Similarity NPC471272
0.6567 Remote Similarity NPC279434
0.6562 Remote Similarity NPC240506
0.6562 Remote Similarity NPC99487
0.6552 Remote Similarity NPC131623
0.6522 Remote Similarity NPC74722
0.6522 Remote Similarity NPC471560
0.6522 Remote Similarity NPC304690
0.6508 Remote Similarity NPC155025
0.6508 Remote Similarity NPC181872
0.6479 Remote Similarity NPC130665
0.6462 Remote Similarity NPC194208
0.6462 Remote Similarity NPC63111
0.6462 Remote Similarity NPC282694
0.6462 Remote Similarity NPC79576
0.6452 Remote Similarity NPC179024
0.6418 Remote Similarity NPC471200
0.6349 Remote Similarity NPC278550
0.6324 Remote Similarity NPC230107
0.6324 Remote Similarity NPC202017
0.6308 Remote Similarity NPC323153
0.6308 Remote Similarity NPC135648
0.6301 Remote Similarity NPC85831
0.6301 Remote Similarity NPC215215
0.6301 Remote Similarity NPC265921
0.629 Remote Similarity NPC148163
0.629 Remote Similarity NPC148216
0.629 Remote Similarity NPC227135
0.629 Remote Similarity NPC130209
0.6286 Remote Similarity NPC473893
0.625 Remote Similarity NPC265485
0.625 Remote Similarity NPC220939
0.625 Remote Similarity NPC226848
0.6232 Remote Similarity NPC474477
0.6232 Remote Similarity NPC68703
0.6232 Remote Similarity NPC69649
0.6232 Remote Similarity NPC136813
0.623 Remote Similarity NPC192962
0.6216 Remote Similarity NPC474447
0.6216 Remote Similarity NPC268111
0.6212 Remote Similarity NPC225342
0.6212 Remote Similarity NPC41160
0.6212 Remote Similarity NPC210346
0.6212 Remote Similarity NPC469728
0.6197 Remote Similarity NPC472017
0.6197 Remote Similarity NPC34834
0.619 Remote Similarity NPC39068
0.6184 Remote Similarity NPC204270
0.6184 Remote Similarity NPC233295
0.6176 Remote Similarity NPC205618
0.6176 Remote Similarity NPC469326
0.6176 Remote Similarity NPC261782
0.6176 Remote Similarity NPC308844
0.6173 Remote Similarity NPC304083
0.6167 Remote Similarity NPC251335
0.6164 Remote Similarity NPC330016
0.6164 Remote Similarity NPC201048
0.6164 Remote Similarity NPC476366
0.6154 Remote Similarity NPC143810
0.6154 Remote Similarity NPC279186
0.6154 Remote Similarity NPC122239
0.6154 Remote Similarity NPC5698
0.6154 Remote Similarity NPC83838
0.6143 Remote Similarity NPC96484
0.6133 Remote Similarity NPC281296
0.6133 Remote Similarity NPC149550
0.6133 Remote Similarity NPC85105
0.6119 Remote Similarity NPC473508
0.6111 Remote Similarity NPC126061
0.6111 Remote Similarity NPC164022
0.6111 Remote Similarity NPC471268
0.6111 Remote Similarity NPC471660
0.6111 Remote Similarity NPC471271
0.6104 Remote Similarity NPC233332
0.6104 Remote Similarity NPC186072
0.6098 Remote Similarity NPC475605
0.6098 Remote Similarity NPC212596
0.6098 Remote Similarity NPC4574
0.6087 Remote Similarity NPC476406
0.6087 Remote Similarity NPC116013
0.6087 Remote Similarity NPC311736
0.6087 Remote Similarity NPC327815
0.6087 Remote Similarity NPC42630
0.6087 Remote Similarity NPC326310
0.6081 Remote Similarity NPC32832
0.6076 Remote Similarity NPC44261
0.6066 Remote Similarity NPC208638
0.6061 Remote Similarity NPC127824
0.6061 Remote Similarity NPC176621
0.6056 Remote Similarity NPC107130
0.6056 Remote Similarity NPC265574
0.6056 Remote Similarity NPC329989
0.6056 Remote Similarity NPC476431
0.6056 Remote Similarity NPC239373
0.6056 Remote Similarity NPC474248
0.6053 Remote Similarity NPC477089
0.6053 Remote Similarity NPC121200
0.6053 Remote Similarity NPC470944
0.6049 Remote Similarity NPC470415
0.6032 Remote Similarity NPC251666
0.6032 Remote Similarity NPC223604
0.6032 Remote Similarity NPC218525
0.6032 Remote Similarity NPC232247
0.6029 Remote Similarity NPC107540
0.6027 Remote Similarity NPC474543
0.6027 Remote Similarity NPC167145
0.6027 Remote Similarity NPC238425
0.6027 Remote Similarity NPC68443
0.6027 Remote Similarity NPC472018
0.6026 Remote Similarity NPC15978
0.6026 Remote Similarity NPC226068
0.6026 Remote Similarity NPC47761
0.6024 Remote Similarity NPC101886
0.6 Remote Similarity NPC171225
0.6 Remote Similarity NPC88454
0.6 Remote Similarity NPC469514
0.6 Remote Similarity NPC163290
0.6 Remote Similarity NPC470749
0.6 Remote Similarity NPC265588
0.6 Remote Similarity NPC10017
0.6 Remote Similarity NPC82337
0.6 Remote Similarity NPC472305
0.6 Remote Similarity NPC101307
0.6 Remote Similarity NPC477791
0.6 Remote Similarity NPC152017
0.6 Remote Similarity NPC188596
0.6 Remote Similarity NPC144023
0.6 Remote Similarity NPC253190
0.6 Remote Similarity NPC117607
0.6 Remote Similarity NPC278895
0.5974 Remote Similarity NPC469617
0.5972 Remote Similarity NPC475728
0.5972 Remote Similarity NPC92801
0.5972 Remote Similarity NPC69462
0.597 Remote Similarity NPC475251
0.5968 Remote Similarity NPC165755
0.5952 Remote Similarity NPC14380
0.5946 Remote Similarity NPC306727
0.5946 Remote Similarity NPC22134
0.5946 Remote Similarity NPC474551
0.5946 Remote Similarity NPC190859
0.5942 Remote Similarity NPC61503
0.5942 Remote Similarity NPC19569
0.5938 Remote Similarity NPC48891
0.5938 Remote Similarity NPC264779
0.5932 Remote Similarity NPC100445
0.5921 Remote Similarity NPC476439
0.5921 Remote Similarity NPC470758
0.5921 Remote Similarity NPC34110
0.5921 Remote Similarity NPC132542
0.5921 Remote Similarity NPC470711
0.5921 Remote Similarity NPC470750
0.5921 Remote Similarity NPC107668
0.5921 Remote Similarity NPC91594
0.5915 Remote Similarity NPC94192
0.5915 Remote Similarity NPC272961
0.5915 Remote Similarity NPC224532
0.5915 Remote Similarity NPC139785
0.5915 Remote Similarity NPC476945
0.5915 Remote Similarity NPC167527
0.5915 Remote Similarity NPC117804
0.5909 Remote Similarity NPC469321
0.5904 Remote Similarity NPC475101

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC105780 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
0.6984 Remote Similarity NPD368 Approved
0.629 Remote Similarity NPD342 Phase 1
0.5867 Remote Similarity NPD8264 Approved
0.5844 Remote Similarity NPD7322 Clinical (unspecified phase)
0.5789 Remote Similarity NPD367 Approved
0.5733 Remote Similarity NPD6926 Approved
0.5733 Remote Similarity NPD4785 Approved
0.5733 Remote Similarity NPD6924 Approved
0.5733 Remote Similarity NPD4784 Approved
0.5714 Remote Similarity NPD2685 Clinical (unspecified phase)
0.5696 Remote Similarity NPD7332 Phase 2
0.5696 Remote Similarity NPD7514 Phase 3
0.5676 Remote Similarity NPD4243 Approved

Structure

External Identifiers

PubChem CID   12308625
ChEMBL   CHEMBL2286985
ZINC  

Physicochemical Properties

Molecular Weight:  168.12
ALogP:  2.2546
MLogP:  2.34
XLogP:  2.123
# Rotatable Bonds:  4
Polar Surface Area:  18.46
# H-Bond Aceptor:  2
# H-Bond Donor:  0
# Rings:  0
# Heavy Atoms:  12

Download Data

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