Natural Product: NPC234597

Natural Product ID:  NPC234597
Common Name:   3,7-Dimethyloct-6-Enyl Formate
IUPAC Name:   3,7-dimethyloct-6-enyl formate
Synonyms:  
Molecular Formula:   C11H20O2
Standard InCHIKey:  DZNVIZQPWLDQHI-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C11H20O2/c1-10(2)5-4-6-11(3)7-8-13-9-12/h5,9,11H,4,6-8H2,1-3H3
Canonical SMILES:  O=COCCC(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
NPO21355 Elsholtzia ciliata Species Lamiaceae Eukaryota TM-MC*
NPO18046 Mosla chinensis Species Lamiaceae Eukaryota TM-MC*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT153 Individual Protein Androgen Receptor Homo sapiens Potency 432.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 54482.7 nM PubChem BioAssay data set
NPT152 Individual Protein Nuclear factor erythroid 2-related factor 2 Homo sapiens Potency 43277.1 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 61644.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 27306 nM PubChem BioAssay data set
NPT162 Individual Protein Heat shock protein beta-1 Homo sapiens Potency 61644.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 48966.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 48557.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 61130.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 54941 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 43641.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 24336.5 nM PubChem BioAssay data set
NPT74 Individual Protein Proto-oncogene c-JUN Homo sapiens Potency 61644.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 19493.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 68589.6 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 NPC234597 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
0.8958 High Similarity NPC289388
0.8776 High Similarity NPC244452
0.86 High Similarity NPC170167
0.8235 Intermediate Similarity NPC216407
0.7755 Intermediate Similarity NPC210560
0.7755 Intermediate Similarity NPC24824
0.7755 Intermediate Similarity NPC165651
0.7647 Intermediate Similarity NPC91765
0.7551 Intermediate Similarity NPC12907
0.75 Intermediate Similarity NPC142103
0.7321 Intermediate Similarity NPC252860
0.7321 Intermediate Similarity NPC141699
0.7255 Intermediate Similarity NPC276009
0.7255 Intermediate Similarity NPC22098
0.7255 Intermediate Similarity NPC195246
0.7193 Intermediate Similarity NPC165808
0.7119 Intermediate Similarity NPC19241
0.7018 Intermediate Similarity NPC96663
0.7 Intermediate Similarity NPC106819
0.6981 Remote Similarity NPC207815
0.6842 Remote Similarity NPC223604
0.6774 Remote Similarity NPC34883
0.6774 Remote Similarity NPC469723
0.6731 Remote Similarity NPC47946
0.6731 Remote Similarity NPC26600
0.6727 Remote Similarity NPC148056
0.6727 Remote Similarity NPC48162
0.6719 Remote Similarity NPC472266
0.6667 Remote Similarity NPC62755
0.6667 Remote Similarity NPC15912
0.6667 Remote Similarity NPC163345
0.6667 Remote Similarity NPC135698
0.6667 Remote Similarity NPC98284
0.6613 Remote Similarity NPC217940
0.6607 Remote Similarity NPC151919
0.6607 Remote Similarity NPC294358
0.6607 Remote Similarity NPC40417
0.6604 Remote Similarity NPC197467
0.66 Remote Similarity NPC188596
0.6552 Remote Similarity NPC67367
0.6552 Remote Similarity NPC477984
0.6552 Remote Similarity NPC148163
0.6552 Remote Similarity NPC130209
0.6552 Remote Similarity NPC148216
0.6545 Remote Similarity NPC27264
0.6545 Remote Similarity NPC329773
0.6515 Remote Similarity NPC144511
0.6515 Remote Similarity NPC22301
0.6515 Remote Similarity NPC329656
0.6515 Remote Similarity NPC269841
0.6515 Remote Similarity NPC296522
0.6515 Remote Similarity NPC101622
0.65 Remote Similarity NPC155025
0.65 Remote Similarity NPC226848
0.65 Remote Similarity NPC240206
0.6491 Remote Similarity NPC165755
0.6471 Remote Similarity NPC187922
0.6429 Remote Similarity NPC214584
0.6429 Remote Similarity NPC26906
0.6418 Remote Similarity NPC472017
0.6418 Remote Similarity NPC4299
0.6418 Remote Similarity NPC475310
0.6418 Remote Similarity NPC472955
0.6415 Remote Similarity NPC87439
0.6415 Remote Similarity NPC270706
0.6406 Remote Similarity NPC220766
0.64 Remote Similarity NPC12319
0.64 Remote Similarity NPC18205
0.6393 Remote Similarity NPC83838
0.6393 Remote Similarity NPC143810
0.6393 Remote Similarity NPC122239
0.6393 Remote Similarity NPC475931
0.6379 Remote Similarity NPC95581
0.6379 Remote Similarity NPC137538
0.6364 Remote Similarity NPC470040
0.6364 Remote Similarity NPC276290
0.6349 Remote Similarity NPC155849
0.6349 Remote Similarity NPC474658
0.6346 Remote Similarity NPC269862
0.6327 Remote Similarity NPC316546
0.6324 Remote Similarity NPC477087
0.6324 Remote Similarity NPC163003
0.6324 Remote Similarity NPC477084
0.6324 Remote Similarity NPC477086
0.6324 Remote Similarity NPC472254
0.6324 Remote Similarity NPC129665
0.6316 Remote Similarity NPC306195
0.6316 Remote Similarity NPC157781
0.6316 Remote Similarity NPC179169
0.6316 Remote Similarity NPC181255
0.6316 Remote Similarity NPC35519
0.6308 Remote Similarity NPC126899
0.6308 Remote Similarity NPC477982
0.6308 Remote Similarity NPC304665
0.6308 Remote Similarity NPC154728
0.6308 Remote Similarity NPC191233
0.6296 Remote Similarity NPC128280
0.6296 Remote Similarity NPC262558
0.6296 Remote Similarity NPC8610
0.629 Remote Similarity NPC99487
0.629 Remote Similarity NPC66020
0.629 Remote Similarity NPC240506
0.629 Remote Similarity NPC127824
0.6271 Remote Similarity NPC232247
0.6271 Remote Similarity NPC10316
0.6271 Remote Similarity NPC28779
0.6271 Remote Similarity NPC281590
0.6271 Remote Similarity NPC227135
0.6271 Remote Similarity NPC251666
0.6271 Remote Similarity NPC200845
0.6271 Remote Similarity NPC46151
0.6271 Remote Similarity NPC223677
0.6271 Remote Similarity NPC128061
0.6271 Remote Similarity NPC52264
0.6269 Remote Similarity NPC199557
0.6269 Remote Similarity NPC232812
0.6269 Remote Similarity NPC107130
0.6269 Remote Similarity NPC261398
0.625 Remote Similarity NPC282119
0.625 Remote Similarity NPC26960
0.625 Remote Similarity NPC236338
0.625 Remote Similarity NPC182102
0.625 Remote Similarity NPC92224
0.625 Remote Similarity NPC329698
0.625 Remote Similarity NPC234767
0.6232 Remote Similarity NPC470237
0.6232 Remote Similarity NPC472018
0.6232 Remote Similarity NPC58956
0.6232 Remote Similarity NPC135703
0.6232 Remote Similarity NPC269206
0.6232 Remote Similarity NPC295633
0.6232 Remote Similarity NPC477085
0.6232 Remote Similarity NPC474543
0.6232 Remote Similarity NPC238425
0.623 Remote Similarity NPC329819
0.6226 Remote Similarity NPC114841
0.6212 Remote Similarity NPC473357
0.6212 Remote Similarity NPC472875
0.6212 Remote Similarity NPC193029
0.6212 Remote Similarity NPC194871
0.6207 Remote Similarity NPC39633
0.6207 Remote Similarity NPC139545
0.6207 Remote Similarity NPC71761
0.6207 Remote Similarity NPC309606
0.6197 Remote Similarity NPC472959
0.619 Remote Similarity NPC294304
0.619 Remote Similarity NPC64971
0.619 Remote Similarity NPC228574
0.619 Remote Similarity NPC207007
0.619 Remote Similarity NPC149682
0.619 Remote Similarity NPC68679
0.619 Remote Similarity NPC321867
0.6176 Remote Similarity NPC469660
0.6176 Remote Similarity NPC37929
0.6176 Remote Similarity NPC318766
0.6176 Remote Similarity NPC64234
0.6176 Remote Similarity NPC69462
0.6167 Remote Similarity NPC473936
0.6167 Remote Similarity NPC48891
0.6154 Remote Similarity NPC470688
0.6143 Remote Similarity NPC472966
0.6143 Remote Similarity NPC474551
0.6143 Remote Similarity NPC117746
0.6143 Remote Similarity NPC15499
0.6143 Remote Similarity NPC474758
0.6143 Remote Similarity NPC259599
0.6143 Remote Similarity NPC476355
0.6143 Remote Similarity NPC140287
0.6143 Remote Similarity NPC294434
0.614 Remote Similarity NPC244038
0.614 Remote Similarity NPC251335
0.6129 Remote Similarity NPC278202
0.6122 Remote Similarity NPC190810
0.6122 Remote Similarity NPC34764
0.6122 Remote Similarity NPC76145
0.6119 Remote Similarity NPC310210
0.6119 Remote Similarity NPC470256
0.6111 Remote Similarity NPC140501
0.6102 Remote Similarity NPC100809
0.6102 Remote Similarity NPC209431
0.6094 Remote Similarity NPC211291
0.6094 Remote Similarity NPC473508
0.6094 Remote Similarity NPC322457
0.6094 Remote Similarity NPC133368
0.6087 Remote Similarity NPC206088
0.6087 Remote Similarity NPC126061
0.6078 Remote Similarity NPC123357
0.6071 Remote Similarity NPC149821
0.6071 Remote Similarity NPC5413
0.6066 Remote Similarity NPC52012
0.6061 Remote Similarity NPC315115
0.6056 Remote Similarity NPC475861
0.6056 Remote Similarity NPC226669
0.6056 Remote Similarity NPC155587
0.6056 Remote Similarity NPC324762
0.6056 Remote Similarity NPC329852
0.6056 Remote Similarity NPC113639
0.6056 Remote Similarity NPC138408
0.6056 Remote Similarity NPC255060
0.6056 Remote Similarity NPC193351

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC234597 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
0.6667 Remote Similarity NPD2685 Clinical (unspecified phase)
0.6552 Remote Similarity NPD342 Phase 1
0.6481 Remote Similarity NPD5343 Approved
0.6429 Remote Similarity NPD6927 Phase 3
0.6415 Remote Similarity NPD3174 Discontinued
0.6226 Remote Similarity NPD6097 Approved
0.6226 Remote Similarity NPD6096 Approved
0.619 Remote Similarity NPD368 Approved
0.6122 Remote Similarity NPD319 Phase 1
0.6111 Remote Similarity NPD4265 Approved
0.6071 Remote Similarity NPD3173 Approved
0.6 Remote Similarity NPD5325 Clinical (unspecified phase)
0.5862 Remote Similarity NPD28 Approved
0.5862 Remote Similarity NPD29 Approved
0.5833 Remote Similarity NPD8039 Approved
0.5818 Remote Similarity NPD39 Approved
0.5818 Remote Similarity NPD4222 Approved
0.5789 Remote Similarity NPD9410 Clinical (unspecified phase)
0.5781 Remote Similarity NPD1145 Discontinued
0.5667 Remote Similarity NPD3172 Approved

Structure

External Identifiers

PubChem CID   7778
ChEMBL   CHEMBL3184928
ZINC  

Physicochemical Properties

Molecular Weight:  184.15
ALogP:  1.7644
MLogP:  2.45
XLogP:  3.79
# Rotatable Bonds:  10
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