Natural Product: NPC91765

Natural Product ID:  NPC91765
Common Name:   3,7-Dimethylocta-1,6-Dien-3-Yl Formate
IUPAC Name:   3,7-dimethylocta-1,6-dien-3-yl formate
Synonyms:  
Molecular Formula:   C11H18O2
Standard InCHIKey:  JZOCDHMHLGUPFI-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C11H18O2/c1-5-11(4,13-9-12)8-6-7-10(2)3/h5,7,9H,1,6,8H2,2-4H3
Canonical SMILES:  O=COC(CCC=C(C)C)(C=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
NPO8698 Zanthoxylum schinifolium Species Rutaceae Eukaryota TCM_Taiwan*
NPO26378 Bistorta manshuriensis Species Polygonaceae Eukaryota TM-MC*
NPO23213 Bistorta officinalis Species Polygonaceae Eukaryota TM-MC*
NPO14602 Vitex negundo Species Lamiaceae 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
NPT2 Others Unspecified Potency 12301.3 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 24336.5 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 54482.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 43646.5 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 NPC91765 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
0.875 High Similarity NPC15912
0.8571 High Similarity NPC27264
0.84 Intermediate Similarity NPC148056
0.8298 Intermediate Similarity NPC12907
0.8235 Intermediate Similarity NPC151919
0.7647 Intermediate Similarity NPC234597
0.74 Intermediate Similarity NPC47946
0.74 Intermediate Similarity NPC26600
0.74 Intermediate Similarity NPC270706
0.7308 Intermediate Similarity NPC135698
0.7288 Intermediate Similarity NPC55376
0.7255 Intermediate Similarity NPC128280
0.7255 Intermediate Similarity NPC197467
0.7143 Intermediate Similarity NPC194586
0.7143 Intermediate Similarity NPC209279
0.7143 Intermediate Similarity NPC88079
0.7143 Intermediate Similarity NPC51758
0.7143 Intermediate Similarity NPC68889
0.7143 Intermediate Similarity NPC180871
0.7143 Intermediate Similarity NPC67761
0.7143 Intermediate Similarity NPC108494
0.6964 Remote Similarity NPC474127
0.6935 Remote Similarity NPC220766
0.6885 Remote Similarity NPC217940
0.6852 Remote Similarity NPC474460
0.6852 Remote Similarity NPC289388
0.6852 Remote Similarity NPC236338
0.6833 Remote Similarity NPC19241
0.6825 Remote Similarity NPC191233
0.68 Remote Similarity NPC57923
0.6727 Remote Similarity NPC244452
0.6724 Remote Similarity NPC96663
0.6667 Remote Similarity NPC470688
0.6667 Remote Similarity NPC478120
0.6607 Remote Similarity NPC170167
0.6607 Remote Similarity NPC216407
0.66 Remote Similarity NPC188596
0.6557 Remote Similarity NPC469694
0.6552 Remote Similarity NPC474913
0.6545 Remote Similarity NPC15789
0.6515 Remote Similarity NPC470693
0.6508 Remote Similarity NPC34883
0.6462 Remote Similarity NPC21998
0.6441 Remote Similarity NPC141699
0.64 Remote Similarity NPC56917
0.6393 Remote Similarity NPC82465
0.6393 Remote Similarity NPC286189
0.6393 Remote Similarity NPC143810
0.6393 Remote Similarity NPC83838
0.6364 Remote Similarity NPC310210
0.6364 Remote Similarity NPC276290
0.6349 Remote Similarity NPC474658
0.6349 Remote Similarity NPC155849
0.6346 Remote Similarity NPC106819
0.6333 Remote Similarity NPC294938
0.6333 Remote Similarity NPC165808
0.6333 Remote Similarity NPC129150
0.6316 Remote Similarity NPC294358
0.6316 Remote Similarity NPC106531
0.6316 Remote Similarity NPC35756
0.6316 Remote Similarity NPC40417
0.629 Remote Similarity NPC127824
0.629 Remote Similarity NPC79756
0.6271 Remote Similarity NPC227135
0.6271 Remote Similarity NPC478117
0.6269 Remote Similarity NPC269841
0.6269 Remote Similarity NPC265574
0.6269 Remote Similarity NPC151481
0.6269 Remote Similarity NPC232812
0.625 Remote Similarity NPC226066
0.6232 Remote Similarity NPC287878
0.623 Remote Similarity NPC254095
0.623 Remote Similarity NPC478096
0.623 Remote Similarity NPC223679
0.623 Remote Similarity NPC21946
0.6226 Remote Similarity NPC304079
0.6226 Remote Similarity NPC6963
0.6212 Remote Similarity NPC472266
0.6207 Remote Similarity NPC165755
0.619 Remote Similarity NPC151648
0.6176 Remote Similarity NPC64234
0.6176 Remote Similarity NPC37929
0.6176 Remote Similarity NPC315285
0.6167 Remote Similarity NPC245002
0.6167 Remote Similarity NPC221763
0.6167 Remote Similarity NPC252860
0.6154 Remote Similarity NPC182794
0.6154 Remote Similarity NPC187922
0.6143 Remote Similarity NPC470686
0.614 Remote Similarity NPC48162
0.6129 Remote Similarity NPC159650
0.6129 Remote Similarity NPC133600
0.6129 Remote Similarity NPC222852
0.6129 Remote Similarity NPC22897
0.6129 Remote Similarity NPC474267
0.6129 Remote Similarity NPC478095
0.6122 Remote Similarity NPC185839
0.6102 Remote Similarity NPC151761
0.6102 Remote Similarity NPC159535
0.6102 Remote Similarity NPC269615
0.6094 Remote Similarity NPC473737
0.6094 Remote Similarity NPC210303
0.6094 Remote Similarity NPC44343
0.6094 Remote Similarity NPC179087
0.6087 Remote Similarity NPC477084
0.6087 Remote Similarity NPC316185
0.6087 Remote Similarity NPC206088
0.6078 Remote Similarity NPC123357
0.6078 Remote Similarity NPC18205
0.6078 Remote Similarity NPC12319
0.6071 Remote Similarity NPC207815
0.6066 Remote Similarity NPC471277
0.6066 Remote Similarity NPC293437
0.6066 Remote Similarity NPC249850
0.6066 Remote Similarity NPC135863
0.6066 Remote Similarity NPC471279
0.6066 Remote Similarity NPC474869
0.6066 Remote Similarity NPC212730
0.6066 Remote Similarity NPC265551
0.6061 Remote Similarity NPC315115
0.6061 Remote Similarity NPC116013
0.6038 Remote Similarity NPC216921
0.6034 Remote Similarity NPC68014
0.6032 Remote Similarity NPC26223
0.6029 Remote Similarity NPC101622
0.6 Remote Similarity NPC262558
0.6 Remote Similarity NPC173157
0.6 Remote Similarity NPC276009
0.6 Remote Similarity NPC8610
0.6 Remote Similarity NPC195246
0.6 Remote Similarity NPC226511
0.6 Remote Similarity NPC308331
0.6 Remote Similarity NPC22098
0.6 Remote Similarity NPC180840
0.6 Remote Similarity NPC329698
0.597 Remote Similarity NPC194871
0.5968 Remote Similarity NPC181872
0.5968 Remote Similarity NPC23418
0.5965 Remote Similarity NPC118788
0.5965 Remote Similarity NPC275316
0.5942 Remote Similarity NPC315597
0.5942 Remote Similarity NPC329904
0.5942 Remote Similarity NPC472017
0.5942 Remote Similarity NPC473361
0.5942 Remote Similarity NPC4299
0.5942 Remote Similarity NPC59558
0.5942 Remote Similarity NPC469660
0.5938 Remote Similarity NPC26810
0.5938 Remote Similarity NPC228574
0.5938 Remote Similarity NPC294304
0.5932 Remote Similarity NPC477780
0.5932 Remote Similarity NPC477781
0.5918 Remote Similarity NPC38497
0.5915 Remote Similarity NPC107654
0.5915 Remote Similarity NPC315843
0.5915 Remote Similarity NPC474758
0.5909 Remote Similarity NPC471566
0.5909 Remote Similarity NPC282760
0.5909 Remote Similarity NPC471565
0.5909 Remote Similarity NPC133904
0.5902 Remote Similarity NPC150717
0.5902 Remote Similarity NPC86948
0.589 Remote Similarity NPC68156
0.589 Remote Similarity NPC476439
0.5882 Remote Similarity NPC29091
0.5882 Remote Similarity NPC477117
0.5882 Remote Similarity NPC103213
0.5882 Remote Similarity NPC470256
0.5882 Remote Similarity NPC182840
0.5882 Remote Similarity NPC218477
0.5882 Remote Similarity NPC313444
0.5882 Remote Similarity NPC474823
0.5882 Remote Similarity NPC255042
0.5873 Remote Similarity NPC97570
0.5862 Remote Similarity NPC178586
0.5857 Remote Similarity NPC472254
0.5857 Remote Similarity NPC163003
0.5857 Remote Similarity NPC477087
0.5857 Remote Similarity NPC129665
0.5857 Remote Similarity NPC477086
0.5846 Remote Similarity NPC68110
0.5833 Remote Similarity NPC137538
0.5833 Remote Similarity NPC329852
0.5821 Remote Similarity NPC185587
0.5821 Remote Similarity NPC248125
0.5818 Remote Similarity NPC24824
0.5818 Remote Similarity NPC140501
0.5818 Remote Similarity NPC117572
0.5818 Remote Similarity NPC210560
0.5818 Remote Similarity NPC165651
0.5818 Remote Similarity NPC166788
0.5811 Remote Similarity NPC267231
0.5811 Remote Similarity NPC279532
0.5811 Remote Similarity NPC474005
0.5806 Remote Similarity NPC472445
0.5806 Remote Similarity NPC44542
0.5806 Remote Similarity NPC71755
0.5806 Remote Similarity NPC474825
0.5797 Remote Similarity NPC476591
0.5797 Remote Similarity NPC107130

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC91765 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
0.7037 Intermediate Similarity NPD6927 Phase 3
0.6667 Remote Similarity NPD2685 Clinical (unspecified phase)
0.625 Remote Similarity NPD5325 Clinical (unspecified phase)
0.6226 Remote Similarity NPD6097 Approved
0.6226 Remote Similarity NPD6096 Approved
0.6182 Remote Similarity NPD5343 Approved
0.6071 Remote Similarity NPD4220 Pre-registration
0.5965 Remote Similarity NPD2268 Discontinued
0.5882 Remote Similarity NPD5783 Phase 3
0.5818 Remote Similarity NPD39 Approved
0.5818 Remote Similarity NPD4222 Approved
0.5818 Remote Similarity NPD3174 Discontinued
0.5818 Remote Similarity NPD4265 Approved
0.5741 Remote Similarity NPD5326 Phase 3
0.5616 Remote Similarity NPD8039 Approved

Structure

External Identifiers

PubChem CID   61040
ChEMBL   CHEMBL3185940
ZINC  

Physicochemical Properties

Molecular Weight:  182.13
ALogP:  2.7695
MLogP:  2.45
XLogP:  2.972
# Rotatable Bonds:  9
Polar Surface Area:  26.3
# H-Bond Aceptor:  2
# H-Bond Donor:  0
# Rings:  0
# Heavy Atoms:  13

Download Data

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