Natural Product: NPC12907

Natural Product ID:  NPC12907
Common Name:   [(2E)-3,7-Dimethylocta-2,6-Dienyl] Formate
IUPAC Name:   [(2E)-3,7-dimethylocta-2,6-dienyl] formate
Synonyms:  
Molecular Formula:   C11H18O2
Standard InCHIKey:  FQMZVFJYMPNUCT-YRNVUSSQSA-N
Standard InCHI:  InChI=1S/C11H18O2/c1-10(2)5-4-6-11(3)7-8-13-9-12/h5,7,9H,4,6,8H2,1-3H3/b11-7+
Canonical SMILES:  O=COC/C=C(/CCC=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
NPO1771 Rose rugosae flos NA NA NA TCMSP*
NPO29463 Pogostemon cablin Species Lamiaceae Eukaryota TCMSP*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified Potency 68589.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 138 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 43277.1 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 NPC12907 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
0.8864 High Similarity NPC26600
0.8864 High Similarity NPC47946
0.8667 High Similarity NPC197467
0.8444 Intermediate Similarity NPC270706
0.8298 Intermediate Similarity NPC135698
0.8298 Intermediate Similarity NPC91765
0.8261 Intermediate Similarity NPC128280
0.8125 Intermediate Similarity NPC236338
0.7778 Intermediate Similarity NPC57923
0.7551 Intermediate Similarity NPC234597
0.74 Intermediate Similarity NPC15789
0.7273 Intermediate Similarity NPC21946
0.7222 Intermediate Similarity NPC96663
0.72 Intermediate Similarity NPC15912
0.717 Intermediate Similarity NPC478120
0.7143 Intermediate Similarity NPC82465
0.7115 Intermediate Similarity NPC106531
0.7111 Intermediate Similarity NPC255042
0.7111 Intermediate Similarity NPC103213
0.7111 Intermediate Similarity NPC29091
0.7111 Intermediate Similarity NPC182840
0.7091 Intermediate Similarity NPC293437
0.7091 Intermediate Similarity NPC294938
0.7091 Intermediate Similarity NPC249850
0.7091 Intermediate Similarity NPC135863
0.7091 Intermediate Similarity NPC129150
0.7083 Intermediate Similarity NPC6963
0.7083 Intermediate Similarity NPC304079
0.7059 Intermediate Similarity NPC27264
0.6964 Remote Similarity NPC254095
0.6964 Remote Similarity NPC223679
0.6957 Remote Similarity NPC12319
0.6957 Remote Similarity NPC18205
0.6923 Remote Similarity NPC148056
0.6875 Remote Similarity NPC116934
0.6852 Remote Similarity NPC269615
0.6842 Remote Similarity NPC286189
0.6809 Remote Similarity NPC269823
0.68 Remote Similarity NPC308331
0.6792 Remote Similarity NPC151919
0.6731 Remote Similarity NPC289388
0.6727 Remote Similarity NPC478117
0.6727 Remote Similarity NPC474913
0.6724 Remote Similarity NPC19241
0.6724 Remote Similarity NPC79756
0.6667 Remote Similarity NPC477781
0.6667 Remote Similarity NPC256766
0.6667 Remote Similarity NPC187922
0.6667 Remote Similarity NPC477780
0.6667 Remote Similarity NPC213538
0.661 Remote Similarity NPC151648
0.661 Remote Similarity NPC55376
0.6604 Remote Similarity NPC244452
0.66 Remote Similarity NPC221379
0.66 Remote Similarity NPC160628
0.66 Remote Similarity NPC140501
0.6596 Remote Similarity NPC123357
0.6538 Remote Similarity NPC267110
0.6531 Remote Similarity NPC106819
0.6522 Remote Similarity NPC226511
0.65 Remote Similarity NPC210303
0.65 Remote Similarity NPC68110
0.65 Remote Similarity NPC217940
0.65 Remote Similarity NPC44343
0.65 Remote Similarity NPC179087
0.6491 Remote Similarity NPC471277
0.6491 Remote Similarity NPC265551
0.6491 Remote Similarity NPC471279
0.6491 Remote Similarity NPC212730
0.6481 Remote Similarity NPC170167
0.6415 Remote Similarity NPC275316
0.64 Remote Similarity NPC138935
0.6393 Remote Similarity NPC226066
0.6393 Remote Similarity NPC34883
0.6393 Remote Similarity NPC329698
0.6383 Remote Similarity NPC15934
0.6379 Remote Similarity NPC478096
0.6346 Remote Similarity NPC318549
0.6316 Remote Similarity NPC221763
0.6316 Remote Similarity NPC245002
0.6304 Remote Similarity NPC185839
0.629 Remote Similarity NPC133904
0.629 Remote Similarity NPC282760
0.629 Remote Similarity NPC182794
0.6271 Remote Similarity NPC222852
0.6271 Remote Similarity NPC478095
0.6271 Remote Similarity NPC22897
0.6271 Remote Similarity NPC474267
0.6271 Remote Similarity NPC159650
0.625 Remote Similarity NPC159535
0.625 Remote Similarity NPC101147
0.625 Remote Similarity NPC151761
0.623 Remote Similarity NPC474658
0.623 Remote Similarity NPC473737
0.623 Remote Similarity NPC155849
0.6226 Remote Similarity NPC207815
0.6226 Remote Similarity NPC234084
0.6207 Remote Similarity NPC474869
0.619 Remote Similarity NPC248125
0.6182 Remote Similarity NPC216407
0.6182 Remote Similarity NPC191643
0.617 Remote Similarity NPC180840
0.6167 Remote Similarity NPC471278
0.6167 Remote Similarity NPC309408
0.6167 Remote Similarity NPC26223
0.6167 Remote Similarity NPC299730
0.6154 Remote Similarity NPC276009
0.6154 Remote Similarity NPC22098
0.6154 Remote Similarity NPC195246
0.614 Remote Similarity NPC173157
0.6122 Remote Similarity NPC33489
0.6111 Remote Similarity NPC474460
0.6102 Remote Similarity NPC23418
0.6094 Remote Similarity NPC225272
0.6094 Remote Similarity NPC472266
0.6094 Remote Similarity NPC194871
0.6094 Remote Similarity NPC203335
0.6087 Remote Similarity NPC38497
0.6078 Remote Similarity NPC312547
0.6066 Remote Similarity NPC15193
0.6066 Remote Similarity NPC26810
0.6042 Remote Similarity NPC33761
0.6034 Remote Similarity NPC150717
0.6034 Remote Similarity NPC252860
0.6032 Remote Similarity NPC220766
0.6032 Remote Similarity NPC470123
0.6032 Remote Similarity NPC273600
0.6032 Remote Similarity NPC131174
0.6 Remote Similarity NPC477117
0.6 Remote Similarity NPC63354
0.6 Remote Similarity NPC133600
0.6 Remote Similarity NPC83838
0.6 Remote Similarity NPC298710
0.6 Remote Similarity NPC474823
0.6 Remote Similarity NPC470256
0.6 Remote Similarity NPC287397
0.6 Remote Similarity NPC473672
0.6 Remote Similarity NPC206906
0.6 Remote Similarity NPC218477
0.6 Remote Similarity NPC97570
0.6 Remote Similarity NPC143810
0.6 Remote Similarity NPC310210
0.6 Remote Similarity NPC208936
0.6 Remote Similarity NPC304151
0.6 Remote Similarity NPC276290
0.6 Remote Similarity NPC474495
0.6 Remote Similarity NPC67920
0.5968 Remote Similarity NPC2328
0.5965 Remote Similarity NPC189677
0.5965 Remote Similarity NPC218486
0.5965 Remote Similarity NPC474127
0.5957 Remote Similarity NPC254764
0.5957 Remote Similarity NPC279300
0.5938 Remote Similarity NPC475555
0.5938 Remote Similarity NPC185587
0.5938 Remote Similarity NPC475675
0.5938 Remote Similarity NPC191233
0.5932 Remote Similarity NPC44542
0.5932 Remote Similarity NPC472445
0.5926 Remote Similarity NPC163345
0.5926 Remote Similarity NPC98284
0.5918 Remote Similarity NPC297608
0.5918 Remote Similarity NPC323278
0.5918 Remote Similarity NPC281043
0.5909 Remote Similarity NPC101622
0.5909 Remote Similarity NPC88877
0.5909 Remote Similarity NPC475004
0.5909 Remote Similarity NPC269841
0.5909 Remote Similarity NPC151481
0.5909 Remote Similarity NPC476591
0.5902 Remote Similarity NPC154908
0.5902 Remote Similarity NPC158368
0.5902 Remote Similarity NPC476585
0.5902 Remote Similarity NPC127824
0.5902 Remote Similarity NPC252851
0.5902 Remote Similarity NPC130953
0.5902 Remote Similarity NPC226872
0.5893 Remote Similarity NPC35756
0.5882 Remote Similarity NPC476490
0.5882 Remote Similarity NPC476489
0.5873 Remote Similarity NPC148233
0.5873 Remote Similarity NPC308457
0.5873 Remote Similarity NPC25747
0.587 Remote Similarity NPC58957
0.5862 Remote Similarity NPC49028
0.5846 Remote Similarity NPC132286
0.5833 Remote Similarity NPC34873
0.5833 Remote Similarity NPC40434
0.5833 Remote Similarity NPC474084
0.5821 Remote Similarity NPC329904
0.5821 Remote Similarity NPC59558
0.5821 Remote Similarity NPC4299
0.5821 Remote Similarity NPC473361
0.5821 Remote Similarity NPC469660
0.5818 Remote Similarity NPC20934
0.5818 Remote Similarity NPC288381
0.5818 Remote Similarity NPC182102
0.5818 Remote Similarity NPC26960
0.5818 Remote Similarity NPC225974
0.5814 Remote Similarity NPC138113

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC12907 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
0.7959 Intermediate Similarity NPD6927 Phase 3
0.7059 Intermediate Similarity NPD2268 Discontinued
0.66 Remote Similarity NPD4265 Approved
0.6538 Remote Similarity NPD4220 Pre-registration
0.64 Remote Similarity NPD6097 Approved
0.64 Remote Similarity NPD6096 Approved
0.6393 Remote Similarity NPD5325 Clinical (unspecified phase)
0.6346 Remote Similarity NPD5343 Approved
0.629 Remote Similarity NPD2685 Clinical (unspecified phase)
0.6042 Remote Similarity NPD5783 Phase 3
0.566 Remote Similarity NPD39 Approved
0.566 Remote Similarity NPD3174 Discontinued
0.566 Remote Similarity NPD4222 Approved
0.5625 Remote Similarity NPD9115 Approved

Structure

External Identifiers

PubChem CID   5282109
ChEMBL   CHEMBL3182514
ZINC  

Physicochemical Properties

Molecular Weight:  182.13
ALogP:  2.64
MLogP:  2.45
XLogP:  3.028
# 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