Natural Product: NPC72722

Natural Product ID:  NPC72722
Common Name:   2-Dodecyl-3-Methylbutanedioic Acid
IUPAC Name:   2-dodecyl-3-methylbutanedioic acid
Synonyms:  
Molecular Formula:   C17H32O4
Standard InCHIKey:  CADNMISJDLVPCK-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C17H32O4/c1-3-4-5-6-7-8-9-10-11-12-13-15(17(20)21)14(2)16(18)19/h14-15H,3-13H2,1-2H3,(H,18,19)(H,20,21)
Canonical SMILES:  CCCCCCCCCCCCC(C(C(=O)O)C)C(=O)O
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
NPO18932.1 Melia azedarach var. toosendan Varieties Meliaceae Eukaryota TM-MC*
NPO23170 Orobanche coerulescens Species Orobanchaceae Eukaryota TM-MC*
NPO26857 Orobanche pycnostachya Species Orobanchaceae Eukaryota TM-MC*
NPO17553 Pleione bulbocodioides Species Orchidaceae Eukaryota TM-MC*
NPO12875 Pleione yunnanensis Species Orchidaceae Eukaryota TM-MC*
NPO29463 Pogostemon cablin Species Lamiaceae Eukaryota TM-MC*
NPO28679 Prunus mume Species Rosaceae Eukaryota TM-MC*
NPO10271 Psammosilene tunicoides Species Caryophyllaceae Eukaryota TM-MC*
NPO2997 Aloe africana Species Xanthorrhoeaceae Eukaryota TM-MC*
NPO21349 Punica granatum Species Lythraceae Eukaryota TM-MC*
NPO11578 Aloe vera Species Xanthorrhoeaceae Eukaryota TM-MC*
NPO1136 Ranunculus ternatus Species Ranunculaceae Eukaryota TM-MC*
NPO14763 Aloe ferox Species Asphodelaceae Eukaryota TM-MC*
NPO5743 Salvia miltiorrhiza Species Lamiaceae Eukaryota TM-MC*
NPO2837 Aloe spicata Species Asphodelaceae Eukaryota TM-MC*
NPO25611 Smilax china Species Smilacaceae Eukaryota TM-MC*
NPO2921 Angelica acutiloba Species Apiaceae Eukaryota TM-MC*
NPO7132 Smilax glabra Species Smilacaceae Eukaryota TM-MC*
NPO11438 Angelica gigas Species Apiaceae Eukaryota TM-MC*
NPO17458 Sparganium stoloniferum Species Typhaceae Eukaryota TM-MC*
NPO25653 Spatholobus suberectus Species Fabaceae Eukaryota TM-MC*
NPO15462 Angelica sinensis Species Apiaceae Eukaryota TM-MC*
NPO523 Tussilago farfara Species Asteraceae Eukaryota TM-MC*
NPO25825 Saussurea costus Species Asteraceae Eukaryota TM-MC*
NPO5986 Ziziphus jujuba Species Rhamnaceae Eukaryota TM-MC*
NPO29401 Bupleurum chinense Species Apiaceae Eukaryota TM-MC*
NPO3107 Bupleurum falcatum Species Apiaceae Eukaryota TM-MC*
NPO1484 Bupleurum scorzonerifolium Species Apiaceae Eukaryota TM-MC*
NPO11457 Chelidonium majus Species Papaveraceae Eukaryota TM-MC*
NPO16931 Cichorium glandulosum Species Asteraceae Eukaryota TM-MC*
NPO9865 Cichorium intybus Species Asteraceae Eukaryota TM-MC*
NPO1756 Cremastra appendiculata Species Orchidaceae Eukaryota TM-MC*
NPO4957 Epimedium brevicornu Species Berberidaceae Eukaryota TM-MC*
NPO19403 Epimedium grandiflorum Species Berberidaceae Eukaryota TM-MC*
NPO23024 Epimedium koreanum Species Berberidaceae Eukaryota TM-MC*
NPO1689 Epimedium pubescens Species Berberidaceae Eukaryota TM-MC*
NPO10969 Epimedium sagittatum Species Berberidaceae Eukaryota TM-MC*
NPO13384 Epimedium sempervirens Species Berberidaceae Eukaryota TM-MC*
NPO9141 Epimedium wushanense Species Berberidaceae Eukaryota TM-MC*
NPO6029 Lagotis brevituba Species Plantaginaceae Eukaryota TM-MC*
NPO18932 Melia azedarach Species Meliaceae Eukaryota TM-MC*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT791 Individual Protein Cruzipain Trypanosoma cruzi Potency = 15848.9 nM PubChem BioAssay data set
NPT55 Individual Protein Putative fructose-1,6-bisphosphate aldolase Giardia intestinalis Potency = 19905.4 nM PubChem BioAssay data set
NPT198 Individual Protein Vitamin D receptor Homo sapiens Potency 56234.1 nM PubChem BioAssay data set
NPT199 Individual Protein DNA polymerase kappa Homo sapiens Potency 31622.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 5623.4 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 NPC72722 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
0.898 High Similarity NPC324793
0.898 High Similarity NPC477878
0.8776 High Similarity NPC21844
0.8571 High Similarity NPC314679
0.8367 Intermediate Similarity NPC55023
0.8033 Intermediate Similarity NPC241949
0.7755 Intermediate Similarity NPC171736
0.7755 Intermediate Similarity NPC307783
0.7755 Intermediate Similarity NPC248763
0.7755 Intermediate Similarity NPC209970
0.7755 Intermediate Similarity NPC216630
0.7755 Intermediate Similarity NPC325452
0.7755 Intermediate Similarity NPC196924
0.7755 Intermediate Similarity NPC149184
0.76 Intermediate Similarity NPC67462
0.7541 Intermediate Similarity NPC474552
0.7451 Intermediate Similarity NPC74845
0.7419 Intermediate Similarity NPC470325
0.7419 Intermediate Similarity NPC53642
0.7358 Intermediate Similarity NPC249754
0.7347 Intermediate Similarity NPC294085
0.7347 Intermediate Similarity NPC279026
0.7347 Intermediate Similarity NPC183424
0.7347 Intermediate Similarity NPC261080
0.7347 Intermediate Similarity NPC301585
0.7347 Intermediate Similarity NPC118968
0.7347 Intermediate Similarity NPC301696
0.7347 Intermediate Similarity NPC154186
0.7347 Intermediate Similarity NPC113928
0.7347 Intermediate Similarity NPC201844
0.7347 Intermediate Similarity NPC3531
0.7347 Intermediate Similarity NPC214610
0.7347 Intermediate Similarity NPC14227
0.7333 Intermediate Similarity NPC470363
0.7333 Intermediate Similarity NPC475821
0.7308 Intermediate Similarity NPC8219
0.7302 Intermediate Similarity NPC476330
0.7273 Intermediate Similarity NPC305182
0.7231 Intermediate Similarity NPC319007
0.717 Intermediate Similarity NPC30195
0.717 Intermediate Similarity NPC308301
0.717 Intermediate Similarity NPC12438
0.7143 Intermediate Similarity NPC268826
0.7115 Intermediate Similarity NPC19305
0.7115 Intermediate Similarity NPC255837
0.7097 Intermediate Similarity NPC469923
0.7077 Intermediate Similarity NPC469925
0.7049 Intermediate Similarity NPC469924
0.7049 Intermediate Similarity NPC472020
0.7049 Intermediate Similarity NPC226602
0.7049 Intermediate Similarity NPC472019
0.7037 Intermediate Similarity NPC324004
0.7037 Intermediate Similarity NPC328497
0.7031 Intermediate Similarity NPC469791
0.7031 Intermediate Similarity NPC230047
0.7031 Intermediate Similarity NPC19311
0.697 Remote Similarity NPC36616
0.697 Remote Similarity NPC290445
0.697 Remote Similarity NPC470956
0.697 Remote Similarity NPC82315
0.6939 Remote Similarity NPC252843
0.6935 Remote Similarity NPC472328
0.6935 Remote Similarity NPC472021
0.6935 Remote Similarity NPC469921
0.6923 Remote Similarity NPC477931
0.6923 Remote Similarity NPC129972
0.6923 Remote Similarity NPC301528
0.6923 Remote Similarity NPC42060
0.6923 Remote Similarity NPC289686
0.6923 Remote Similarity NPC268736
0.6923 Remote Similarity NPC71317
0.6909 Remote Similarity NPC106872
0.6875 Remote Similarity NPC314103
0.6863 Remote Similarity NPC28598
0.6863 Remote Similarity NPC12156
0.6863 Remote Similarity NPC161097
0.6825 Remote Similarity NPC174560
0.6825 Remote Similarity NPC125312
0.6818 Remote Similarity NPC41542
0.6818 Remote Similarity NPC286842
0.6812 Remote Similarity NPC473775
0.6812 Remote Similarity NPC51249
0.6812 Remote Similarity NPC473699
0.6812 Remote Similarity NPC475260
0.6812 Remote Similarity NPC474100
0.6812 Remote Similarity NPC475232
0.6792 Remote Similarity NPC317128
0.6786 Remote Similarity NPC476469
0.678 Remote Similarity NPC319589
0.6769 Remote Similarity NPC306805
0.6769 Remote Similarity NPC215987
0.6735 Remote Similarity NPC155263
0.6735 Remote Similarity NPC134782
0.6731 Remote Similarity NPC163746
0.6731 Remote Similarity NPC103286
0.6719 Remote Similarity NPC235788
0.6716 Remote Similarity NPC281203
0.6716 Remote Similarity NPC469724
0.6716 Remote Similarity NPC31187
0.6716 Remote Similarity NPC100917
0.6667 Remote Similarity NPC472309
0.6667 Remote Similarity NPC469940
0.6667 Remote Similarity NPC90904
0.6667 Remote Similarity NPC219536
0.6667 Remote Similarity NPC238227
0.6667 Remote Similarity NPC31551
0.662 Remote Similarity NPC179858
0.6618 Remote Similarity NPC28526
0.6618 Remote Similarity NPC319671
0.6618 Remote Similarity NPC476734
0.6618 Remote Similarity NPC252032
0.6618 Remote Similarity NPC469941
0.6618 Remote Similarity NPC474962
0.6615 Remote Similarity NPC234767
0.6604 Remote Similarity NPC236579
0.6604 Remote Similarity NPC203531
0.6575 Remote Similarity NPC475616
0.6575 Remote Similarity NPC472608
0.6571 Remote Similarity NPC472813
0.6567 Remote Similarity NPC130459
0.6567 Remote Similarity NPC474221
0.6567 Remote Similarity NPC478180
0.6552 Remote Similarity NPC314084
0.6545 Remote Similarity NPC282440
0.6538 Remote Similarity NPC240109
0.6531 Remote Similarity NPC156630
0.6522 Remote Similarity NPC470268
0.6522 Remote Similarity NPC91369
0.6522 Remote Similarity NPC477929
0.6522 Remote Similarity NPC108131
0.6515 Remote Similarity NPC469926
0.65 Remote Similarity NPC469937
0.65 Remote Similarity NPC87394
0.65 Remote Similarity NPC53463
0.65 Remote Similarity NPC23155
0.65 Remote Similarity NPC320588
0.6491 Remote Similarity NPC26253
0.6491 Remote Similarity NPC304162
0.6486 Remote Similarity NPC19841
0.6479 Remote Similarity NPC317212
0.6479 Remote Similarity NPC477930
0.6479 Remote Similarity NPC215030
0.6471 Remote Similarity NPC305660
0.6471 Remote Similarity NPC476614
0.6471 Remote Similarity NPC54980
0.6471 Remote Similarity NPC201622
0.6471 Remote Similarity NPC476629
0.6471 Remote Similarity NPC22903
0.6438 Remote Similarity NPC474003
0.6438 Remote Similarity NPC317913
0.6438 Remote Similarity NPC207010
0.6438 Remote Similarity NPC469867
0.6438 Remote Similarity NPC122847
0.6429 Remote Similarity NPC160817
0.6429 Remote Similarity NPC72343
0.6429 Remote Similarity NPC478227
0.6415 Remote Similarity NPC53541
0.6406 Remote Similarity NPC478126
0.6389 Remote Similarity NPC477934
0.6389 Remote Similarity NPC179922
0.6389 Remote Similarity NPC228411
0.6377 Remote Similarity NPC196197
0.6377 Remote Similarity NPC64466
0.6364 Remote Similarity NPC287231
0.6364 Remote Similarity NPC469781
0.6364 Remote Similarity NPC47363
0.6351 Remote Similarity NPC470905
0.6351 Remote Similarity NPC476986
0.6346 Remote Similarity NPC221022
0.6338 Remote Similarity NPC36310
0.6324 Remote Similarity NPC476626
0.6324 Remote Similarity NPC470110
0.6316 Remote Similarity NPC200618
0.6316 Remote Similarity NPC131770
0.6316 Remote Similarity NPC13105
0.6308 Remote Similarity NPC469922
0.6308 Remote Similarity NPC306750
0.6301 Remote Similarity NPC4209
0.6301 Remote Similarity NPC476601
0.6301 Remote Similarity NPC246445
0.6301 Remote Similarity NPC469514
0.6301 Remote Similarity NPC477932
0.6301 Remote Similarity NPC474020
0.6301 Remote Similarity NPC477933
0.6301 Remote Similarity NPC279537
0.6286 Remote Similarity NPC477850
0.6271 Remote Similarity NPC470412
0.6271 Remote Similarity NPC470410
0.6271 Remote Similarity NPC100096
0.625 Remote Similarity NPC125506
0.625 Remote Similarity NPC167702
0.625 Remote Similarity NPC46610
0.625 Remote Similarity NPC255168
0.625 Remote Similarity NPC18819
0.625 Remote Similarity NPC280026
0.6234 Remote Similarity NPC133391
0.6232 Remote Similarity NPC474954
0.623 Remote Similarity NPC87564
0.623 Remote Similarity NPC424
0.623 Remote Similarity NPC281972

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC72722 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
0.8571 High Similarity NPD634 Phase 3
0.8302 Intermediate Similarity NPD3186 Phase 1
0.8 Intermediate Similarity NPD615 Clinical (unspecified phase)
0.7755 Intermediate Similarity NPD2270 Approved
0.7679 Intermediate Similarity NPD3729 Clinical (unspecified phase)
0.7627 Intermediate Similarity NPD3198 Approved
0.7347 Intermediate Similarity NPD9448 Phase 2
0.7347 Intermediate Similarity NPD633 Phase 3
0.7347 Intermediate Similarity NPD9450 Approved
0.7347 Intermediate Similarity NPD9655 Approved
0.7347 Intermediate Similarity NPD77 Approved
0.7308 Intermediate Similarity NPD3199 Clinical (unspecified phase)
0.7255 Intermediate Similarity NPD387 Clinical (unspecified phase)
0.7143 Intermediate Similarity NPD7909 Approved
0.7143 Intermediate Similarity NPD3206 Approved
0.6939 Remote Similarity NPD9449 Clinical (unspecified phase)
0.6842 Remote Similarity NPD9638 Phase 2
0.6667 Remote Similarity NPD6081 Approved
0.6667 Remote Similarity NPD4224 Phase 2
0.6607 Remote Similarity NPD2266 Phase 2
0.6538 Remote Similarity NPD9635 Discontinued
0.6531 Remote Similarity NPD9447 Approved
0.65 Remote Similarity NPD3728 Approved
0.65 Remote Similarity NPD3730 Approved
0.6438 Remote Similarity NPD6116 Phase 1
0.6364 Remote Similarity NPD2699 Approved
0.6351 Remote Similarity NPD4802 Phase 2
0.6351 Remote Similarity NPD4238 Approved
0.6308 Remote Similarity NPD9676 Phase 3
0.6301 Remote Similarity NPD6117 Approved
0.625 Remote Similarity NPD4280 Approved
0.625 Remote Similarity NPD6113 Clinical (unspecified phase)
0.623 Remote Similarity NPD3196 Approved
0.623 Remote Similarity NPD3194 Approved
0.623 Remote Similarity NPD3195 Phase 2
0.623 Remote Similarity NPD4266 Approved
0.619 Remote Similarity NPD4279 Approved
0.6184 Remote Similarity NPD5368 Approved
0.6176 Remote Similarity NPD375 Phase 2
0.6154 Remote Similarity NPD9656 Approved
0.6133 Remote Similarity NPD6697 Approved
0.6133 Remote Similarity NPD6115 Approved
0.6133 Remote Similarity NPD6118 Approved
0.6133 Remote Similarity NPD6114 Approved
0.6104 Remote Similarity NPD5369 Approved
0.6066 Remote Similarity NPD3172 Approved
0.6034 Remote Similarity NPD6125 Clinical (unspecified phase)
0.6034 Remote Similarity NPD622 Approved
0.6029 Remote Similarity NPD9496 Clinical (unspecified phase)
0.6029 Remote Similarity NPD7341 Phase 2
0.6029 Remote Similarity NPD3171 Clinical (unspecified phase)
0.6026 Remote Similarity NPD4269 Approved
0.6026 Remote Similarity NPD6435 Approved
0.6026 Remote Similarity NPD4270 Approved
0.6 Remote Similarity NPD5360 Phase 3
0.6 Remote Similarity NPD5361 Clinical (unspecified phase)
0.6 Remote Similarity NPD229 Approved
0.5965 Remote Similarity NPD9431 Approved
0.5965 Remote Similarity NPD9430 Approved
0.5946 Remote Similarity NPD3702 Approved
0.5946 Remote Similarity NPD2257 Approved
0.5938 Remote Similarity NPD9438 Approved
0.5938 Remote Similarity NPD9439 Approved
0.5926 Remote Similarity NPD5786 Approved
0.5921 Remote Similarity NPD5784 Clinical (unspecified phase)
0.5915 Remote Similarity NPD3725 Approved
0.5915 Remote Similarity NPD3726 Approved
0.5873 Remote Similarity NPD9454 Approved
0.5833 Remote Similarity NPD4244 Approved
0.5833 Remote Similarity NPD4245 Approved
0.5833 Remote Similarity NPD4789 Approved
0.5802 Remote Similarity NPD5363 Approved
0.5769 Remote Similarity NPD612 Discontinued
0.5769 Remote Similarity NPD4821 Approved
0.5769 Remote Similarity NPD4819 Approved
0.5769 Remote Similarity NPD4822 Approved
0.5769 Remote Similarity NPD4820 Approved
0.5769 Remote Similarity NPD4252 Approved
0.5765 Remote Similarity NPD8034 Phase 2
0.5765 Remote Similarity NPD8035 Phase 2
0.5753 Remote Similarity NPD5777 Approved
0.5753 Remote Similarity NPD4809 Clinical (unspecified phase)
0.5753 Remote Similarity NPD4808 Clinical (unspecified phase)
0.575 Remote Similarity NPD5362 Discontinued
0.5738 Remote Similarity NPD29 Approved
0.5738 Remote Similarity NPD28 Approved
0.5714 Remote Similarity NPD4271 Approved
0.5714 Remote Similarity NPD4268 Approved
0.5714 Remote Similarity NPD7331 Phase 2
0.5698 Remote Similarity NPD6399 Phase 3
0.5694 Remote Similarity NPD3699 Clinical (unspecified phase)
0.5694 Remote Similarity NPD3698 Phase 2
0.5694 Remote Similarity NPD3700 Clinical (unspecified phase)
0.569 Remote Similarity NPD388 Approved
0.569 Remote Similarity NPD386 Approved
0.5686 Remote Similarity NPD8857 Approved
0.5625 Remote Similarity NPD4800 Clinical (unspecified phase)
0.56 Remote Similarity NPD632 Discontinued

Structure

External Identifiers

PubChem CID   99891
ChEMBL   CHEMBL1417088
ZINC  

Physicochemical Properties

Molecular Weight:  300.23
ALogP:  -2.9026
MLogP:  2.89
XLogP:  6.135
# Rotatable Bonds:  18
Polar Surface Area:  74.6
# H-Bond Aceptor:  4
# H-Bond Donor:  2
# Rings:  0
# Heavy Atoms:  21

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
Source Organisms  
Biological Activities  
Similar NPs/Drugs