Natural Product: NPC27264

Natural Product ID:  NPC27264
Common Name:   3,7-Dimethylocta-1,6-Dien-3-Yl Propanoate
IUPAC Name:   3,7-dimethylocta-1,6-dien-3-yl propanoate
Synonyms:  
Molecular Formula:   C13H22O2
Standard InCHIKey:  WAQIIHCCEMGYKP-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C13H22O2/c1-6-12(14)15-13(5,7-2)10-8-9-11(3)4/h7,9H,2,6,8,10H2,1,3-5H3
Canonical SMILES:  CCC(=O)OC(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
NPO5315 Zanthoxylum bungeanum Species Rutaceae Eukaryota TM-MC*
NPO9290 Zanthoxylum piperitum Species Rutaceae Eukaryota TM-MC*
NPO8698 Zanthoxylum schinifolium Species Rutaceae Eukaryota TM-MC*
NPO10256 Liquidambar orientalis Species Altingiaceae Eukaryota TCMID*
NPO10494 Alpinia katsumadai Species Staphylinidae Eukaryota TCMID*

  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

  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 NPC27264 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
0.9787 High Similarity NPC148056
0.9783 High Similarity NPC15912
0.9583 High Similarity NPC151919
0.8571 High Similarity NPC91765
0.82 Intermediate Similarity NPC135698
0.7959 Intermediate Similarity NPC47946
0.7959 Intermediate Similarity NPC26600
0.78 Intermediate Similarity NPC197467
0.7778 Intermediate Similarity NPC474127
0.7759 Intermediate Similarity NPC55376
0.7692 Intermediate Similarity NPC236338
0.7667 Intermediate Similarity NPC470688
0.76 Intermediate Similarity NPC270706
0.7547 Intermediate Similarity NPC244452
0.7451 Intermediate Similarity NPC128280
0.7419 Intermediate Similarity NPC21998
0.7407 Intermediate Similarity NPC170167
0.7377 Intermediate Similarity NPC220766
0.7368 Intermediate Similarity NPC165808
0.7358 Intermediate Similarity NPC15789
0.7358 Intermediate Similarity NPC289388
0.7347 Intermediate Similarity NPC57923
0.7333 Intermediate Similarity NPC217940
0.7321 Intermediate Similarity NPC478117
0.7288 Intermediate Similarity NPC19241
0.7258 Intermediate Similarity NPC191233
0.7213 Intermediate Similarity NPC34883
0.7193 Intermediate Similarity NPC96663
0.7193 Intermediate Similarity NPC141699
0.7188 Intermediate Similarity NPC265574
0.7143 Intermediate Similarity NPC478120
0.7119 Intermediate Similarity NPC286189
0.7119 Intermediate Similarity NPC133600
0.7091 Intermediate Similarity NPC216407
0.7059 Intermediate Similarity NPC12907
0.7049 Intermediate Similarity NPC474658
0.7031 Intermediate Similarity NPC276290
0.7018 Intermediate Similarity NPC474913
0.7018 Intermediate Similarity NPC173157
0.7 Intermediate Similarity NPC68889
0.7 Intermediate Similarity NPC79756
0.7 Intermediate Similarity NPC51758
0.7 Intermediate Similarity NPC180871
0.7 Intermediate Similarity NPC194586
0.7 Intermediate Similarity NPC187922
0.7 Intermediate Similarity NPC108494
0.7 Intermediate Similarity NPC209279
0.7 Intermediate Similarity NPC88079
0.7 Intermediate Similarity NPC67761
0.6984 Remote Similarity NPC315115
0.6949 Remote Similarity NPC478096
0.6949 Remote Similarity NPC254095
0.6939 Remote Similarity NPC123357
0.6923 Remote Similarity NPC470693
0.6909 Remote Similarity NPC48162
0.6897 Remote Similarity NPC221763
0.6897 Remote Similarity NPC252860
0.6885 Remote Similarity NPC151648
0.6866 Remote Similarity NPC287878
0.6833 Remote Similarity NPC478095
0.6833 Remote Similarity NPC82465
0.6825 Remote Similarity NPC471565
0.6825 Remote Similarity NPC471566
0.6825 Remote Similarity NPC182794
0.6818 Remote Similarity NPC315597
0.6818 Remote Similarity NPC315285
0.6786 Remote Similarity NPC191643
0.6786 Remote Similarity NPC106531
0.678 Remote Similarity NPC294938
0.678 Remote Similarity NPC135863
0.678 Remote Similarity NPC129150
0.678 Remote Similarity NPC293437
0.678 Remote Similarity NPC249850
0.6774 Remote Similarity NPC210303
0.6774 Remote Similarity NPC473737
0.6774 Remote Similarity NPC44343
0.6774 Remote Similarity NPC155849
0.6774 Remote Similarity NPC179087
0.6769 Remote Similarity NPC310210
0.6769 Remote Similarity NPC313444
0.6731 Remote Similarity NPC6963
0.6731 Remote Similarity NPC304079
0.6719 Remote Similarity NPC116013
0.6667 Remote Similarity NPC185839
0.6667 Remote Similarity NPC223679
0.6667 Remote Similarity NPC151481
0.6667 Remote Similarity NPC21946
0.6667 Remote Similarity NPC232812
0.6667 Remote Similarity NPC226066
0.6667 Remote Similarity NPC269841
0.6615 Remote Similarity NPC194871
0.6615 Remote Similarity NPC472266
0.661 Remote Similarity NPC245002
0.661 Remote Similarity NPC150717
0.661 Remote Similarity NPC86948
0.6607 Remote Similarity NPC178586
0.6604 Remote Similarity NPC117572
0.6567 Remote Similarity NPC469660
0.6567 Remote Similarity NPC64234
0.6567 Remote Similarity NPC316029
0.6567 Remote Similarity NPC37929
0.6567 Remote Similarity NPC59558
0.6562 Remote Similarity NPC471556
0.6562 Remote Similarity NPC133904
0.6557 Remote Similarity NPC159650
0.6557 Remote Similarity NPC474267
0.6557 Remote Similarity NPC222852
0.6557 Remote Similarity NPC22897
0.6552 Remote Similarity NPC269615
0.6552 Remote Similarity NPC218486
0.6552 Remote Similarity NPC159535
0.6552 Remote Similarity NPC151761
0.6545 Remote Similarity NPC234597
0.6545 Remote Similarity NPC234084
0.6545 Remote Similarity NPC207815
0.6545 Remote Similarity NPC163345
0.6538 Remote Similarity NPC270796
0.6538 Remote Similarity NPC216921
0.6531 Remote Similarity NPC226511
0.6531 Remote Similarity NPC180840
0.6522 Remote Similarity NPC470686
0.6522 Remote Similarity NPC474758
0.6515 Remote Similarity NPC470256
0.6515 Remote Similarity NPC474823
0.6515 Remote Similarity NPC218477
0.6508 Remote Similarity NPC68110
0.65 Remote Similarity NPC265551
0.65 Remote Similarity NPC471279
0.65 Remote Similarity NPC474825
0.65 Remote Similarity NPC212730
0.65 Remote Similarity NPC471277
0.6481 Remote Similarity NPC8610
0.6481 Remote Similarity NPC308331
0.6481 Remote Similarity NPC262558
0.6471 Remote Similarity NPC163003
0.6471 Remote Similarity NPC188596
0.6471 Remote Similarity NPC316185
0.6471 Remote Similarity NPC129665
0.6471 Remote Similarity NPC477084
0.6462 Remote Similarity NPC248125
0.6458 Remote Similarity NPC38497
0.6452 Remote Similarity NPC469694
0.6452 Remote Similarity NPC26223
0.6441 Remote Similarity NPC477984
0.6441 Remote Similarity NPC46151
0.6441 Remote Similarity NPC67367
0.6429 Remote Similarity NPC329852
0.6429 Remote Similarity NPC275316
0.6429 Remote Similarity NPC118788
0.6429 Remote Similarity NPC221467
0.6429 Remote Similarity NPC474460
0.6418 Remote Similarity NPC101622
0.6418 Remote Similarity NPC88877
0.6418 Remote Similarity NPC475004
0.6418 Remote Similarity NPC476591
0.6415 Remote Similarity NPC312547
0.6406 Remote Similarity NPC329698
0.6393 Remote Similarity NPC189700
0.6393 Remote Similarity NPC474084
0.6389 Remote Similarity NPC279532
0.6389 Remote Similarity NPC267231
0.6379 Remote Similarity NPC477781
0.6379 Remote Similarity NPC477780
0.6377 Remote Similarity NPC269206
0.6377 Remote Similarity NPC295633
0.6377 Remote Similarity NPC58956
0.6364 Remote Similarity NPC225272
0.6364 Remote Similarity NPC91495
0.6364 Remote Similarity NPC203335
0.6349 Remote Similarity NPC26810
0.6349 Remote Similarity NPC228574
0.6349 Remote Similarity NPC294304
0.6338 Remote Similarity NPC203277
0.6333 Remote Similarity NPC327388
0.6324 Remote Similarity NPC473361
0.6324 Remote Similarity NPC329904
0.6324 Remote Similarity NPC472017
0.6324 Remote Similarity NPC4299
0.6324 Remote Similarity NPC67183
0.6308 Remote Similarity NPC478099
0.6308 Remote Similarity NPC131174
0.6308 Remote Similarity NPC273600
0.6308 Remote Similarity NPC282760
0.6308 Remote Similarity NPC478098
0.6301 Remote Similarity NPC469617
0.6296 Remote Similarity NPC172042
0.6296 Remote Similarity NPC166788
0.629 Remote Similarity NPC97570
0.629 Remote Similarity NPC143810
0.629 Remote Similarity NPC83838
0.6286 Remote Similarity NPC107654
0.6286 Remote Similarity NPC476355
0.6286 Remote Similarity NPC117746
0.6286 Remote Similarity NPC15499
0.6286 Remote Similarity NPC259599
0.6286 Remote Similarity NPC315843
0.6286 Remote Similarity NPC140287
0.6286 Remote Similarity NPC294434
0.6275 Remote Similarity NPC56917
0.6271 Remote Similarity NPC137538

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC27264 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
0.7885 Intermediate Similarity NPD6927 Phase 3
0.7097 Intermediate Similarity NPD2685 Clinical (unspecified phase)
0.7059 Intermediate Similarity NPD6096 Approved
0.7059 Intermediate Similarity NPD6097 Approved
0.6981 Remote Similarity NPD5343 Approved
0.6667 Remote Similarity NPD5325 Clinical (unspecified phase)
0.6604 Remote Similarity NPD39 Approved
0.6604 Remote Similarity NPD3174 Discontinued
0.6604 Remote Similarity NPD4222 Approved
0.6545 Remote Similarity NPD4220 Pre-registration
0.6538 Remote Similarity NPD5326 Phase 3
0.64 Remote Similarity NPD5783 Phase 3
0.625 Remote Similarity NPD3173 Approved
0.6197 Remote Similarity NPD8039 Approved
0.6129 Remote Similarity NPD6109 Phase 1
0.6034 Remote Similarity NPD28 Approved
0.6034 Remote Similarity NPD29 Approved
0.5846 Remote Similarity NPD4191 Approved
0.5846 Remote Similarity NPD4192 Approved
0.5846 Remote Similarity NPD4194 Approved
0.5846 Remote Similarity NPD4193 Approved
0.5844 Remote Similarity NPD5209 Approved
0.5833 Remote Similarity NPD3172 Approved
0.5738 Remote Similarity NPD3196 Approved
0.5738 Remote Similarity NPD539 Approved
0.5738 Remote Similarity NPD3195 Phase 2
0.5738 Remote Similarity NPD3194 Approved
0.5738 Remote Similarity NPD4266 Approved
0.5692 Remote Similarity NPD4246 Clinical (unspecified phase)
0.5636 Remote Similarity NPD9411 Phase 1
0.5625 Remote Similarity NPD1733 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   61098
ChEMBL   CHEMBL3186660
ZINC  

Physicochemical Properties

Molecular Weight:  210.16
ALogP:  2.9245
MLogP:  2.67
XLogP:  3.461
# Rotatable Bonds:  11
Polar Surface Area:  26.3
# H-Bond Aceptor:  2
# H-Bond Donor:  0
# Rings:  0
# Heavy Atoms:  15

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
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Biological Activities  
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