Natural Product: NPC197467

Natural Product ID:  NPC197467
Common Name:   [(2E,6E)-3,7,11-Trimethyldodeca-2,6,10-Trienyl] Acetate
IUPAC Name:   [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] acetate
Synonyms:  
Molecular Formula:   C17H28O2
Standard InCHIKey:  ZGIGZINMAOQWLX-NCZFFCEISA-N
Standard InCHI:  InChI=1S/C17H28O2/c1-14(2)8-6-9-15(3)10-7-11-16(4)12-13-19-17(5)18/h8,10,12H,6-7,9,11,13H2,1-5H3/b15-10+,16-12+
Canonical SMILES:  C/C(=CCC/C(=C/COC(=O)C)/C)/CCC=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
NPO13730 Magnolia liliiflora Species Magnoliaceae Eukaryota TCMID*
NPO1515 Lonicera japonica Species Caprifoliaceae Eukaryota TCMID*
NPO1982 Tilia miqueliana Species Malvaceae Eukaryota TCMID*
NPO25618 Eriobotrya japonica Species Rosaceae Eukaryota TCMID*
NPO26589 Artemisia annua Species Asteraceae Eukaryota TCMID*
NPO7317.1 Citrus aurantium var. amara Varieties Rutaceae Eukaryota TCMID*
NPO17862 Zanthoxylum planispinum Species Rutaceae Eukaryota TCMID*
NPO11575 Artemisia japonica Species Asteraceae Eukaryota HerDing*
NPO22216 Chimonanthus fragrans Species Calycanthaceae Eukaryota TCMID*
NPO12563 Abelmoschus moschatus Species Malvaceae Eukaryota HerDing*
NPO1515 Lonicera japonica Species Caprifoliaceae Eukaryota HerDing*
NPO1982 Tilia miqueliana Species Malvaceae Eukaryota HerDing*
NPO20553 Zingiber officinale Species Zingiberaceae Eukaryota HerDing*
NPO22216 Chimonanthus fragrans Species Calycanthaceae Eukaryota HerDing*
NPO25618 Eriobotrya japonica Species Rosaceae Eukaryota HerDing*
NPO25645 Flos lonicerae Species Lycaenidae Eukaryota HerDing*
NPO26589 Artemisia annua Species Asteraceae Eukaryota HerDing*
NPO30851 Magnolia liliflora Species Magnoliaceae Eukaryota HerDing*
NPO7317.1 Citrus aurantium var. amara Varieties Rutaceae Eukaryota HerDing*
NPO29575 Ardisiae japonicae herba NA NA NA TCMSP*
NPO29654 Lonicerae japonicae flos NA NA NA TCMSP*
NPO26439 Folium artemisiae argyi NA NA NA TCMSP*
NPO12536 Flemingia prostrata roxb Species Fabaceae Eukaryota TCMSP*
NPO29719 Ginkgo biloba Species Ginkgoaceae Eukaryota TCMSP*
NPO5033 Alpinia galanga Species Zingiberaceae Eukaryota TM-MC*
NPO26378 Bistorta manshuriensis Species Polygonaceae Eukaryota TM-MC*
NPO25443 Citrus reticulata Species Rutaceae Eukaryota TM-MC*
NPO10082 Citrus unshiu Species Rutaceae Eukaryota TM-MC*
NPO28295 Foeniculum vulgare Species Apiaceae Eukaryota TM-MC*
NPO23213 Bistorta officinalis Species Polygonaceae Eukaryota TM-MC*
NPO25645 Flos lonicerae Species Lycaenidae Eukaryota TCMID*
NPO20553 Zingiber officinale Species Zingiberaceae Eukaryota TCMID*
NPO11575 Artemisia japonica Species Asteraceae Eukaryota TCMID*
NPO12563 Abelmoschus moschatus Species Malvaceae Eukaryota TCMID*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified Potency 6859 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 61130.6 nM PubChem BioAssay data set
NPT162 Individual Protein Heat shock protein beta-1 Homo sapiens Potency 61652.4 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 68589.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 76958.8 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 NPC197467 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
0.9767 High Similarity NPC47946
0.9767 High Similarity NPC26600
0.913 High Similarity NPC135698
0.9111 High Similarity NPC128280
0.8936 High Similarity NPC236338
0.8889 High Similarity NPC270706
0.8667 High Similarity NPC12907
0.8636 High Similarity NPC57923
0.8269 Intermediate Similarity NPC96663
0.82 Intermediate Similarity NPC106531
0.8163 Intermediate Similarity NPC15789
0.8113 Intermediate Similarity NPC129150
0.8113 Intermediate Similarity NPC293437
0.8113 Intermediate Similarity NPC294938
0.8113 Intermediate Similarity NPC135863
0.8113 Intermediate Similarity NPC249850
0.7963 Intermediate Similarity NPC254095
0.7963 Intermediate Similarity NPC223679
0.7963 Intermediate Similarity NPC21946
0.7959 Intermediate Similarity NPC15912
0.7885 Intermediate Similarity NPC269615
0.7818 Intermediate Similarity NPC82465
0.78 Intermediate Similarity NPC27264
0.7736 Intermediate Similarity NPC474913
0.7692 Intermediate Similarity NPC477781
0.7692 Intermediate Similarity NPC477780
0.7679 Intermediate Similarity NPC79756
0.7647 Intermediate Similarity NPC148056
0.7551 Intermediate Similarity NPC308331
0.7547 Intermediate Similarity NPC478120
0.7544 Intermediate Similarity NPC151648
0.7544 Intermediate Similarity NPC55376
0.75 Intermediate Similarity NPC304079
0.75 Intermediate Similarity NPC286189
0.75 Intermediate Similarity NPC6963
0.75 Intermediate Similarity NPC151919
0.7455 Intermediate Similarity NPC471277
0.7455 Intermediate Similarity NPC471279
0.7455 Intermediate Similarity NPC212730
0.7455 Intermediate Similarity NPC265551
0.7451 Intermediate Similarity NPC289388
0.7447 Intermediate Similarity NPC187922
0.7414 Intermediate Similarity NPC44343
0.7414 Intermediate Similarity NPC210303
0.7414 Intermediate Similarity NPC217940
0.7414 Intermediate Similarity NPC68110
0.7414 Intermediate Similarity NPC179087
0.7407 Intermediate Similarity NPC478117
0.7391 Intermediate Similarity NPC123357
0.7368 Intermediate Similarity NPC19241
0.7333 Intermediate Similarity NPC226511
0.7321 Intermediate Similarity NPC478096
0.7308 Intermediate Similarity NPC244452
0.7288 Intermediate Similarity NPC34883
0.7288 Intermediate Similarity NPC329698
0.7288 Intermediate Similarity NPC226066
0.7273 Intermediate Similarity NPC245002
0.7255 Intermediate Similarity NPC207815
0.7255 Intermediate Similarity NPC91765
0.7222 Intermediate Similarity NPC159535
0.7222 Intermediate Similarity NPC151761
0.7193 Intermediate Similarity NPC474267
0.7193 Intermediate Similarity NPC478095
0.7193 Intermediate Similarity NPC222852
0.717 Intermediate Similarity NPC170167
0.7167 Intermediate Similarity NPC282760
0.7115 Intermediate Similarity NPC275316
0.7069 Intermediate Similarity NPC471278
0.7069 Intermediate Similarity NPC299730
0.7069 Intermediate Similarity NPC26223
0.7049 Intermediate Similarity NPC248125
0.6964 Remote Similarity NPC221763
0.6949 Remote Similarity NPC26810
0.6939 Remote Similarity NPC116934
0.6935 Remote Similarity NPC194871
0.6935 Remote Similarity NPC225272
0.6935 Remote Similarity NPC472266
0.6935 Remote Similarity NPC203335
0.6923 Remote Similarity NPC234084
0.6923 Remote Similarity NPC267110
0.6897 Remote Similarity NPC159650
0.6897 Remote Similarity NPC22897
0.6885 Remote Similarity NPC133904
0.6885 Remote Similarity NPC220766
0.6885 Remote Similarity NPC182794
0.6875 Remote Similarity NPC269823
0.6852 Remote Similarity NPC191643
0.6842 Remote Similarity NPC44542
0.6842 Remote Similarity NPC472445
0.6833 Remote Similarity NPC473737
0.6833 Remote Similarity NPC155849
0.6833 Remote Similarity NPC474658
0.6825 Remote Similarity NPC218477
0.6825 Remote Similarity NPC276290
0.6825 Remote Similarity NPC470256
0.6818 Remote Similarity NPC63354
0.6809 Remote Similarity NPC29091
0.6809 Remote Similarity NPC255042
0.6809 Remote Similarity NPC182840
0.6809 Remote Similarity NPC103213
0.68 Remote Similarity NPC312547
0.6786 Remote Similarity NPC173157
0.6774 Remote Similarity NPC191233
0.6735 Remote Similarity NPC256766
0.6735 Remote Similarity NPC213538
0.6724 Remote Similarity NPC474084
0.6721 Remote Similarity NPC148233
0.6721 Remote Similarity NPC25747
0.6721 Remote Similarity NPC308457
0.6719 Remote Similarity NPC476591
0.6719 Remote Similarity NPC269841
0.6719 Remote Similarity NPC101622
0.6719 Remote Similarity NPC151481
0.6719 Remote Similarity NPC88877
0.6667 Remote Similarity NPC252860
0.6667 Remote Similarity NPC281043
0.6667 Remote Similarity NPC140501
0.6667 Remote Similarity NPC150717
0.6667 Remote Similarity NPC160628
0.6667 Remote Similarity NPC15193
0.6667 Remote Similarity NPC12319
0.6667 Remote Similarity NPC18205
0.6615 Remote Similarity NPC473361
0.6615 Remote Similarity NPC59558
0.6615 Remote Similarity NPC469660
0.6615 Remote Similarity NPC4299
0.6615 Remote Similarity NPC329904
0.6613 Remote Similarity NPC478099
0.6613 Remote Similarity NPC470123
0.6613 Remote Similarity NPC273600
0.6613 Remote Similarity NPC131174
0.6613 Remote Similarity NPC470688
0.6613 Remote Similarity NPC478098
0.6613 Remote Similarity NPC471556
0.6613 Remote Similarity NPC471565
0.6613 Remote Similarity NPC471566
0.661 Remote Similarity NPC97570
0.661 Remote Similarity NPC133600
0.6607 Remote Similarity NPC218486
0.6604 Remote Similarity NPC477778
0.6604 Remote Similarity NPC234597
0.6604 Remote Similarity NPC163345
0.6604 Remote Similarity NPC223675
0.6596 Remote Similarity NPC180840
0.6562 Remote Similarity NPC474823
0.6562 Remote Similarity NPC310210
0.6557 Remote Similarity NPC2328
0.6545 Remote Similarity NPC216407
0.6531 Remote Similarity NPC159773
0.6515 Remote Similarity NPC163003
0.6515 Remote Similarity NPC477084
0.6515 Remote Similarity NPC477086
0.6515 Remote Similarity NPC84038
0.6515 Remote Similarity NPC257618
0.6515 Remote Similarity NPC472254
0.6515 Remote Similarity NPC316185
0.6515 Remote Similarity NPC477087
0.6515 Remote Similarity NPC186531
0.6508 Remote Similarity NPC124586
0.6508 Remote Similarity NPC478101
0.6508 Remote Similarity NPC475675
0.6508 Remote Similarity NPC146811
0.6508 Remote Similarity NPC185587
0.6508 Remote Similarity NPC475555
0.65 Remote Similarity NPC309408
0.65 Remote Similarity NPC130953
0.65 Remote Similarity NPC45097
0.6491 Remote Similarity NPC223677
0.6491 Remote Similarity NPC10316
0.6491 Remote Similarity NPC28779
0.6491 Remote Similarity NPC200845
0.6491 Remote Similarity NPC128061
0.6471 Remote Similarity NPC138935
0.6462 Remote Similarity NPC470693
0.6462 Remote Similarity NPC475004
0.6462 Remote Similarity NPC232812
0.6429 Remote Similarity NPC71761
0.6418 Remote Similarity NPC476489
0.6418 Remote Similarity NPC474705
0.6418 Remote Similarity NPC477085
0.6418 Remote Similarity NPC476490
0.6418 Remote Similarity NPC16349
0.6418 Remote Similarity NPC222244
0.6418 Remote Similarity NPC135703
0.6415 Remote Similarity NPC318549
0.6415 Remote Similarity NPC68577
0.6406 Remote Similarity NPC132286
0.6406 Remote Similarity NPC478097
0.6406 Remote Similarity NPC21998
0.6406 Remote Similarity NPC478100
0.6393 Remote Similarity NPC325929
0.6393 Remote Similarity NPC66460
0.6393 Remote Similarity NPC271282
0.6383 Remote Similarity NPC185839
0.6379 Remote Similarity NPC327388
0.6379 Remote Similarity NPC86948
0.6364 Remote Similarity NPC37929
0.6364 Remote Similarity NPC43053
0.6364 Remote Similarity NPC64234
0.6349 Remote Similarity NPC96414

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC197467 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
0.9149 High Similarity NPD6927 Phase 3
0.75 Intermediate Similarity NPD6096 Approved
0.75 Intermediate Similarity NPD6097 Approved
0.74 Intermediate Similarity NPD5343 Approved
0.7288 Intermediate Similarity NPD5325 Clinical (unspecified phase)
0.7255 Intermediate Similarity NPD4220 Pre-registration
0.7167 Intermediate Similarity NPD2685 Clinical (unspecified phase)
0.7115 Intermediate Similarity NPD2268 Discontinued
0.6667 Remote Similarity NPD4265 Approved
0.6458 Remote Similarity NPD5783 Phase 3
0.6346 Remote Similarity NPD39 Approved
0.6346 Remote Similarity NPD4222 Approved
0.6346 Remote Similarity NPD3174 Discontinued
0.6275 Remote Similarity NPD5326 Phase 3
0.6232 Remote Similarity NPD8039 Approved
0.6167 Remote Similarity NPD6109 Phase 1
0.6042 Remote Similarity NPD9115 Approved
0.6 Remote Similarity NPD3173 Approved
0.6 Remote Similarity NPD1452 Discontinued
0.5968 Remote Similarity NPD4246 Clinical (unspecified phase)
0.5873 Remote Similarity NPD4192 Approved
0.5873 Remote Similarity NPD4191 Approved
0.5873 Remote Similarity NPD9418 Clinical (unspecified phase)
0.5873 Remote Similarity NPD4194 Approved
0.5873 Remote Similarity NPD4193 Approved
0.5789 Remote Similarity NPD29 Approved
0.5789 Remote Similarity NPD28 Approved
0.5741 Remote Similarity NPD9378 Approved
0.566 Remote Similarity NPD9411 Phase 1
0.5658 Remote Similarity NPD4752 Clinical (unspecified phase)
0.5658 Remote Similarity NPD5209 Approved
0.5645 Remote Similarity NPD585 Clinical (unspecified phase)
0.5614 Remote Similarity NPD9437 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   638500
ChEMBL   CHEMBL3184169
ZINC  

Physicochemical Properties

Molecular Weight:  264.21
ALogP:  3.951
MLogP:  3.11
XLogP:  5.086
# Rotatable Bonds:  14
Polar Surface Area:  26.3
# H-Bond Aceptor:  2
# H-Bond Donor:  0
# Rings:  0
# Heavy Atoms:  19

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
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Biological Activities  
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