Natural Product: NPC244452

Natural Product ID:  NPC244452
Common Name:   3,7-Dimethyloct-6-Enyl Propanoate
IUPAC Name:   3,7-dimethyloct-6-enyl propanoate
Synonyms:  
Molecular Formula:   C13H24O2
Standard InCHIKey:  POPNTVRHTZDEBW-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C13H24O2/c1-5-13(14)15-10-9-12(4)8-6-7-11(2)3/h7,12H,5-6,8-10H2,1-4H3
Canonical SMILES:  CCC(=O)OCCC(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
NPO25825 Saussurea costus Species Asteraceae Eukaryota TM-MC*
NPO12011 Crataegus pinnatifida Species Rosaceae Eukaryota TCMID*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified Potency 61130.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 54947.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 30637.9 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 17376 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 48557.7 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 NPC244452 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
0.9792 High Similarity NPC170167
0.9787 High Similarity NPC289388
0.9 High Similarity NPC216407
0.8776 High Similarity NPC234597
0.8333 Intermediate Similarity NPC252860
0.8235 Intermediate Similarity NPC142103
0.8182 Intermediate Similarity NPC165808
0.8 Intermediate Similarity NPC141699
0.7759 Intermediate Similarity NPC19241
0.7736 Intermediate Similarity NPC148056
0.7692 Intermediate Similarity NPC163345
0.7692 Intermediate Similarity NPC135698
0.7692 Intermediate Similarity NPC207815
0.7679 Intermediate Similarity NPC96663
0.7667 Intermediate Similarity NPC34883
0.7593 Intermediate Similarity NPC151919
0.7551 Intermediate Similarity NPC187922
0.7547 Intermediate Similarity NPC27264
0.7451 Intermediate Similarity NPC210560
0.7451 Intermediate Similarity NPC26600
0.7451 Intermediate Similarity NPC24824
0.7451 Intermediate Similarity NPC47946
0.7451 Intermediate Similarity NPC165651
0.7407 Intermediate Similarity NPC48162
0.7377 Intermediate Similarity NPC469723
0.7358 Intermediate Similarity NPC15912
0.7344 Intermediate Similarity NPC296522
0.7344 Intermediate Similarity NPC144511
0.7308 Intermediate Similarity NPC276009
0.7308 Intermediate Similarity NPC197467
0.7308 Intermediate Similarity NPC195246
0.7308 Intermediate Similarity NPC22098
0.7302 Intermediate Similarity NPC472266
0.7231 Intermediate Similarity NPC472955
0.7231 Intermediate Similarity NPC475310
0.7222 Intermediate Similarity NPC236338
0.7213 Intermediate Similarity NPC474658
0.7213 Intermediate Similarity NPC217940
0.7193 Intermediate Similarity NPC10316
0.7193 Intermediate Similarity NPC67367
0.7193 Intermediate Similarity NPC477984
0.7193 Intermediate Similarity NPC223677
0.7193 Intermediate Similarity NPC28779
0.7193 Intermediate Similarity NPC128061
0.7193 Intermediate Similarity NPC46151
0.7193 Intermediate Similarity NPC200845
0.7188 Intermediate Similarity NPC276290
0.7143 Intermediate Similarity NPC123357
0.7143 Intermediate Similarity NPC71761
0.7121 Intermediate Similarity NPC129665
0.7121 Intermediate Similarity NPC163003
0.7119 Intermediate Similarity NPC240206
0.7083 Intermediate Similarity NPC316546
0.7077 Intermediate Similarity NPC329656
0.7077 Intermediate Similarity NPC101622
0.7077 Intermediate Similarity NPC269841
0.7077 Intermediate Similarity NPC22301
0.7077 Intermediate Similarity NPC199557
0.7059 Intermediate Similarity NPC106819
0.7031 Intermediate Similarity NPC194871
0.7018 Intermediate Similarity NPC137538
0.7015 Intermediate Similarity NPC295633
0.7015 Intermediate Similarity NPC135703
0.7015 Intermediate Similarity NPC470237
0.7015 Intermediate Similarity NPC58956
0.7015 Intermediate Similarity NPC269206
0.6984 Remote Similarity NPC220766
0.6984 Remote Similarity NPC470688
0.697 Remote Similarity NPC472017
0.697 Remote Similarity NPC469660
0.697 Remote Similarity NPC4299
0.6935 Remote Similarity NPC155849
0.6923 Remote Similarity NPC470256
0.6923 Remote Similarity NPC312547
0.6912 Remote Similarity NPC117746
0.6912 Remote Similarity NPC476355
0.6912 Remote Similarity NPC294434
0.6912 Remote Similarity NPC140287
0.6912 Remote Similarity NPC472966
0.6912 Remote Similarity NPC474551
0.6912 Remote Similarity NPC15499
0.6912 Remote Similarity NPC259599
0.6912 Remote Similarity NPC474758
0.6897 Remote Similarity NPC223604
0.6897 Remote Similarity NPC52264
0.6875 Remote Similarity NPC126899
0.6875 Remote Similarity NPC154728
0.6875 Remote Similarity NPC191233
0.6875 Remote Similarity NPC14608
0.6875 Remote Similarity NPC477982
0.6875 Remote Similarity NPC304665
0.6875 Remote Similarity NPC315115
0.6866 Remote Similarity NPC477086
0.6866 Remote Similarity NPC472254
0.6866 Remote Similarity NPC477084
0.6866 Remote Similarity NPC477087
0.6842 Remote Similarity NPC39633
0.6842 Remote Similarity NPC309606
0.6842 Remote Similarity NPC139545
0.6833 Remote Similarity NPC329819
0.6825 Remote Similarity NPC329698
0.6825 Remote Similarity NPC234767
0.6818 Remote Similarity NPC476059
0.6818 Remote Similarity NPC265574
0.6818 Remote Similarity NPC232812
0.6818 Remote Similarity NPC473603
0.6818 Remote Similarity NPC107130
0.6812 Remote Similarity NPC329852
0.6812 Remote Similarity NPC324762
0.6812 Remote Similarity NPC193351
0.6812 Remote Similarity NPC138408
0.6812 Remote Similarity NPC155587
0.6812 Remote Similarity NPC226669
0.6812 Remote Similarity NPC475861
0.6809 Remote Similarity NPC155872
0.6792 Remote Similarity NPC270706
0.678 Remote Similarity NPC327388
0.678 Remote Similarity NPC473936
0.6774 Remote Similarity NPC228574
0.6774 Remote Similarity NPC294304
0.6769 Remote Similarity NPC472875
0.6769 Remote Similarity NPC193029
0.6769 Remote Similarity NPC473357
0.6765 Remote Similarity NPC238425
0.6765 Remote Similarity NPC474543
0.6765 Remote Similarity NPC472018
0.6765 Remote Similarity NPC477085
0.6735 Remote Similarity NPC226511
0.6727 Remote Similarity NPC5413
0.6727 Remote Similarity NPC149821
0.6727 Remote Similarity NPC91765
0.6721 Remote Similarity NPC286189
0.6716 Remote Similarity NPC67183
0.6716 Remote Similarity NPC316029
0.6716 Remote Similarity NPC64234
0.6716 Remote Similarity NPC37929
0.6716 Remote Similarity NPC318766
0.6716 Remote Similarity NPC69462
0.6714 Remote Similarity NPC110461
0.6714 Remote Similarity NPC472959
0.6714 Remote Similarity NPC123360
0.6714 Remote Similarity NPC61863
0.6714 Remote Similarity NPC474527
0.6714 Remote Similarity NPC472967
0.6714 Remote Similarity NPC12740
0.6714 Remote Similarity NPC471726
0.6714 Remote Similarity NPC235906
0.6714 Remote Similarity NPC266159
0.6667 Remote Similarity NPC8610
0.6667 Remote Similarity NPC128280
0.6667 Remote Similarity NPC310210
0.6667 Remote Similarity NPC160540
0.6667 Remote Similarity NPC211752
0.6667 Remote Similarity NPC323597
0.6667 Remote Similarity NPC209327
0.6667 Remote Similarity NPC262558
0.6667 Remote Similarity NPC323498
0.6667 Remote Similarity NPC273508
0.6667 Remote Similarity NPC313444
0.6667 Remote Similarity NPC322457
0.662 Remote Similarity NPC473825
0.662 Remote Similarity NPC195785
0.662 Remote Similarity NPC141789
0.662 Remote Similarity NPC97516
0.662 Remote Similarity NPC476794
0.662 Remote Similarity NPC187568
0.662 Remote Similarity NPC41780
0.662 Remote Similarity NPC470240
0.662 Remote Similarity NPC171204
0.662 Remote Similarity NPC107668
0.662 Remote Similarity NPC7563
0.662 Remote Similarity NPC476028
0.662 Remote Similarity NPC65603
0.662 Remote Similarity NPC474760
0.662 Remote Similarity NPC116177
0.662 Remote Similarity NPC57744
0.662 Remote Similarity NPC320630
0.662 Remote Similarity NPC315394
0.662 Remote Similarity NPC15975
0.6618 Remote Similarity NPC257618
0.6618 Remote Similarity NPC126061
0.6615 Remote Similarity NPC248125
0.6613 Remote Similarity NPC229252
0.6613 Remote Similarity NPC143857
0.6613 Remote Similarity NPC79756
0.661 Remote Similarity NPC228473
0.6607 Remote Similarity NPC224227
0.6607 Remote Similarity NPC15789
0.6604 Remote Similarity NPC12907
0.6571 Remote Similarity NPC113639
0.6571 Remote Similarity NPC255060
0.6571 Remote Similarity NPC228978
0.6571 Remote Similarity NPC93213
0.6567 Remote Similarity NPC151481
0.6567 Remote Similarity NPC476591
0.6567 Remote Similarity NPC477449
0.6567 Remote Similarity NPC477448
0.6567 Remote Similarity NPC261398
0.6567 Remote Similarity NPC88877
0.6567 Remote Similarity NPC470693

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC244452 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
0.75 Intermediate Similarity NPD5343 Approved
0.7407 Intermediate Similarity NPD6927 Phase 3
0.7258 Intermediate Similarity NPD2685 Clinical (unspecified phase)
0.7255 Intermediate Similarity NPD6097 Approved
0.7255 Intermediate Similarity NPD6096 Approved
0.7115 Intermediate Similarity NPD3174 Discontinued
0.6727 Remote Similarity NPD3173 Approved
0.6571 Remote Similarity NPD8039 Approved
0.6562 Remote Similarity NPD5325 Clinical (unspecified phase)
0.6491 Remote Similarity NPD28 Approved
0.6491 Remote Similarity NPD29 Approved
0.6481 Remote Similarity NPD39 Approved
0.6481 Remote Similarity NPD4222 Approved
0.6333 Remote Similarity NPD342 Phase 1
0.629 Remote Similarity NPD6109 Phase 1
0.6271 Remote Similarity NPD3172 Approved
0.6184 Remote Similarity NPD4752 Clinical (unspecified phase)
0.6184 Remote Similarity NPD5209 Approved
0.6167 Remote Similarity NPD4266 Approved
0.6167 Remote Similarity NPD3194 Approved
0.6167 Remote Similarity NPD3195 Phase 2
0.6167 Remote Similarity NPD3196 Approved
0.6133 Remote Similarity NPD5790 Clinical (unspecified phase)
0.6111 Remote Similarity NPD5326 Phase 3
0.6104 Remote Similarity NPD7154 Phase 3
0.6094 Remote Similarity NPD4246 Clinical (unspecified phase)
0.6 Remote Similarity NPD368 Approved
0.5974 Remote Similarity NPD6435 Approved
0.5962 Remote Similarity NPD5783 Phase 3
0.5949 Remote Similarity NPD1733 Clinical (unspecified phase)
0.5949 Remote Similarity NPD6082 Clinical (unspecified phase)
0.5897 Remote Similarity NPD5362 Discontinued
0.5893 Remote Similarity NPD4265 Approved
0.5882 Remote Similarity NPD9449 Clinical (unspecified phase)
0.5882 Remote Similarity NPD319 Phase 1
0.5875 Remote Similarity NPD7521 Approved
0.5875 Remote Similarity NPD7146 Approved
0.5875 Remote Similarity NPD6422 Discontinued
0.5875 Remote Similarity NPD5330 Approved
0.5875 Remote Similarity NPD7334 Approved
0.5875 Remote Similarity NPD6684 Approved
0.5875 Remote Similarity NPD6409 Approved
0.5867 Remote Similarity NPD4268 Approved
0.5867 Remote Similarity NPD4271 Approved
0.5867 Remote Similarity NPD5784 Clinical (unspecified phase)
0.5862 Remote Similarity NPD4220 Pre-registration
0.5862 Remote Similarity NPD9410 Clinical (unspecified phase)
0.5846 Remote Similarity NPD1145 Discontinued
0.5844 Remote Similarity NPD5369 Approved
0.5821 Remote Similarity NPD3197 Phase 1
0.58 Remote Similarity NPD9447 Approved
0.5758 Remote Similarity NPD4193 Approved
0.5758 Remote Similarity NPD4194 Approved
0.5758 Remote Similarity NPD4192 Approved
0.5758 Remote Similarity NPD4191 Approved
0.575 Remote Similarity NPD1694 Approved
0.5732 Remote Similarity NPD6903 Approved
0.5732 Remote Similarity NPD5737 Approved
0.5732 Remote Similarity NPD7513 Clinical (unspecified phase)
0.5732 Remote Similarity NPD6672 Approved
0.5714 Remote Similarity NPD4819 Approved
0.5714 Remote Similarity NPD4252 Approved
0.5714 Remote Similarity NPD4820 Approved
0.5714 Remote Similarity NPD5368 Approved
0.5714 Remote Similarity NPD4822 Approved
0.5714 Remote Similarity NPD4821 Approved
0.5696 Remote Similarity NPD5332 Approved
0.5696 Remote Similarity NPD5331 Approved
0.569 Remote Similarity NPD2266 Phase 2
0.569 Remote Similarity NPD622 Approved
0.5679 Remote Similarity NPD4249 Approved
0.5663 Remote Similarity NPD6101 Approved
0.5663 Remote Similarity NPD1695 Approved
0.5663 Remote Similarity NPD5764 Clinical (unspecified phase)
0.566 Remote Similarity NPD9450 Approved
0.566 Remote Similarity NPD77 Approved
0.5652 Remote Similarity NPD7331 Phase 2
0.5645 Remote Similarity NPD9298 Approved
0.5641 Remote Similarity NPD4790 Discontinued
0.5625 Remote Similarity NPD8779 Phase 3
0.561 Remote Similarity NPD4251 Approved
0.561 Remote Similarity NPD4250 Approved

Structure

External Identifiers

PubChem CID   8834
ChEMBL   CHEMBL3185956
ZINC  

Physicochemical Properties

Molecular Weight:  212.18
ALogP:  1.9194
MLogP:  2.67
XLogP:  4.279
# Rotatable Bonds:  12
Polar Surface Area:  26.3
# H-Bond Aceptor:  2
# H-Bond Donor:  0
# Rings:  0
# Heavy Atoms:  15

Download Data

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