Natural Product: NPC106872

Natural Product ID:  NPC106872
Common Name:   Methyl 12-Hydroxyoctadecanoate
IUPAC Name:   methyl 12-hydroxyoctadecanoate
Synonyms:  
Molecular Formula:   C19H38O3
Standard InCHIKey:  RVWOWEQKPMPWMQ-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C19H38O3/c1-3-4-5-12-15-18(20)16-13-10-8-6-7-9-11-14-17-19(21)22-2/h18,20H,3-17H2,1-2H3
Canonical SMILES:  CCCCCCC(CCCCCCCCCCC(=O)OC)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
NPO25547 Spirodela polyrhiza Species Araceae Eukaryota TM-MC*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT866 Individual Protein Peroxisome proliferator-activated receptor alpha Homo sapiens Potency 19952.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 4364.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 9688.5 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 19496.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 68589.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 24544.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 54947.7 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 NPC106872 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
0.9773 High Similarity NPC324004
0.9773 High Similarity NPC328497
0.9545 High Similarity NPC12438
0.9545 High Similarity NPC30195
0.9149 High Similarity NPC90904
0.8936 High Similarity NPC304162
0.8889 High Similarity NPC287231
0.8889 High Similarity NPC469781
0.8889 High Similarity NPC47363
0.88 High Similarity NPC320588
0.88 High Similarity NPC469937
0.88 High Similarity NPC23155
0.88 High Similarity NPC53463
0.8723 High Similarity NPC131770
0.8723 High Similarity NPC200618
0.8667 High Similarity NPC74845
0.8636 High Similarity NPC171736
0.8636 High Similarity NPC307783
0.8636 High Similarity NPC216630
0.8636 High Similarity NPC196924
0.8636 High Similarity NPC149184
0.8636 High Similarity NPC209970
0.8542 High Similarity NPC26253
0.8444 Intermediate Similarity NPC203531
0.8444 Intermediate Similarity NPC236579
0.8444 Intermediate Similarity NPC67462
0.8409 Intermediate Similarity NPC161097
0.8409 Intermediate Similarity NPC28598
0.82 Intermediate Similarity NPC100096
0.8182 Intermediate Similarity NPC14227
0.8182 Intermediate Similarity NPC154186
0.8182 Intermediate Similarity NPC301696
0.8182 Intermediate Similarity NPC201844
0.8182 Intermediate Similarity NPC279026
0.8182 Intermediate Similarity NPC261080
0.8182 Intermediate Similarity NPC301585
0.8182 Intermediate Similarity NPC113928
0.8085 Intermediate Similarity NPC8219
0.8 Intermediate Similarity NPC165533
0.8 Intermediate Similarity NPC149299
0.8 Intermediate Similarity NPC55678
0.8 Intermediate Similarity NPC40597
0.8 Intermediate Similarity NPC250028
0.8 Intermediate Similarity NPC12156
0.8 Intermediate Similarity NPC256163
0.8 Intermediate Similarity NPC470363
0.7955 Intermediate Similarity NPC201622
0.7955 Intermediate Similarity NPC22903
0.7955 Intermediate Similarity NPC54980
0.7955 Intermediate Similarity NPC305660
0.7917 Intermediate Similarity NPC145045
0.7917 Intermediate Similarity NPC52700
0.7917 Intermediate Similarity NPC105329
0.7917 Intermediate Similarity NPC63182
0.7872 Intermediate Similarity NPC76051
0.7872 Intermediate Similarity NPC317128
0.7872 Intermediate Similarity NPC19305
0.7872 Intermediate Similarity NPC255837
0.7843 Intermediate Similarity NPC287811
0.7826 Intermediate Similarity NPC53541
0.7778 Intermediate Similarity NPC183424
0.7778 Intermediate Similarity NPC294085
0.7778 Intermediate Similarity NPC31551
0.7778 Intermediate Similarity NPC214610
0.7778 Intermediate Similarity NPC80234
0.7778 Intermediate Similarity NPC219536
0.7778 Intermediate Similarity NPC118968
0.7778 Intermediate Similarity NPC223249
0.7755 Intermediate Similarity NPC326957
0.7755 Intermediate Similarity NPC21844
0.7719 Intermediate Similarity NPC201939
0.7708 Intermediate Similarity NPC273545
0.766 Intermediate Similarity NPC129972
0.766 Intermediate Similarity NPC71317
0.766 Intermediate Similarity NPC301528
0.76 Intermediate Similarity NPC477878
0.76 Intermediate Similarity NPC324793
0.7556 Intermediate Similarity NPC268826
0.7544 Intermediate Similarity NPC243532
0.75 Intermediate Similarity NPC155263
0.75 Intermediate Similarity NPC474914
0.75 Intermediate Similarity NPC474392
0.7458 Intermediate Similarity NPC314103
0.7447 Intermediate Similarity NPC103286
0.7447 Intermediate Similarity NPC163746
0.7368 Intermediate Similarity NPC17935
0.7347 Intermediate Similarity NPC55023
0.7333 Intermediate Similarity NPC128996
0.7333 Intermediate Similarity NPC476330
0.7292 Intermediate Similarity NPC176500
0.7288 Intermediate Similarity NPC235788
0.7273 Intermediate Similarity NPC156630
0.7273 Intermediate Similarity NPC97967
0.7273 Intermediate Similarity NPC317203
0.72 Intermediate Similarity NPC314679
0.717 Intermediate Similarity NPC314084
0.7167 Intermediate Similarity NPC68343
0.7167 Intermediate Similarity NPC328089
0.7111 Intermediate Similarity NPC154642
0.7111 Intermediate Similarity NPC134782
0.7111 Intermediate Similarity NPC80396
0.7111 Intermediate Similarity NPC80641
0.7097 Intermediate Similarity NPC469925
0.7097 Intermediate Similarity NPC330426
0.7097 Intermediate Similarity NPC271921
0.7097 Intermediate Similarity NPC148192
0.7097 Intermediate Similarity NPC22101
0.7097 Intermediate Similarity NPC104537
0.7097 Intermediate Similarity NPC127091
0.7097 Intermediate Similarity NPC206601
0.7091 Intermediate Similarity NPC289979
0.7059 Intermediate Similarity NPC249754
0.7049 Intermediate Similarity NPC255863
0.7049 Intermediate Similarity NPC136164
0.7049 Intermediate Similarity NPC245947
0.7037 Intermediate Similarity NPC310746
0.7 Intermediate Similarity NPC474552
0.6984 Remote Similarity NPC141481
0.6984 Remote Similarity NPC48218
0.6984 Remote Similarity NPC473559
0.6984 Remote Similarity NPC324981
0.6984 Remote Similarity NPC82315
0.6957 Remote Similarity NPC74352
0.6939 Remote Similarity NPC289686
0.6909 Remote Similarity NPC72722
0.6889 Remote Similarity NPC301398
0.6889 Remote Similarity NPC223374
0.6889 Remote Similarity NPC196442
0.6889 Remote Similarity NPC86545
0.6885 Remote Similarity NPC470320
0.6885 Remote Similarity NPC226592
0.6875 Remote Similarity NPC285003
0.6875 Remote Similarity NPC241265
0.6863 Remote Similarity NPC308301
0.6852 Remote Similarity NPC470412
0.6852 Remote Similarity NPC470410
0.6852 Remote Similarity NPC470411
0.6842 Remote Similarity NPC477201
0.6833 Remote Similarity NPC321838
0.6833 Remote Similarity NPC328776
0.6833 Remote Similarity NPC469923
0.6833 Remote Similarity NPC320305
0.6825 Remote Similarity NPC26500
0.6825 Remote Similarity NPC286842
0.6825 Remote Similarity NPC473829
0.6825 Remote Similarity NPC99619
0.6825 Remote Similarity NPC475443
0.6818 Remote Similarity NPC139131
0.6818 Remote Similarity NPC175342
0.6818 Remote Similarity NPC152759
0.6818 Remote Similarity NPC185538
0.6818 Remote Similarity NPC193062
0.6818 Remote Similarity NPC66124
0.6818 Remote Similarity NPC181516
0.6818 Remote Similarity NPC1748
0.6818 Remote Similarity NPC12231
0.6818 Remote Similarity NPC291158
0.6818 Remote Similarity NPC319034
0.6818 Remote Similarity NPC205141
0.6818 Remote Similarity NPC72324
0.6818 Remote Similarity NPC272998
0.6809 Remote Similarity NPC73245
0.6786 Remote Similarity NPC154245
0.6786 Remote Similarity NPC424
0.6786 Remote Similarity NPC261831
0.6786 Remote Similarity NPC25417
0.6786 Remote Similarity NPC6095
0.6786 Remote Similarity NPC88966
0.6786 Remote Similarity NPC281972
0.6786 Remote Similarity NPC87394
0.6786 Remote Similarity NPC85813
0.6786 Remote Similarity NPC32467
0.6786 Remote Similarity NPC290563
0.6786 Remote Similarity NPC87564
0.678 Remote Similarity NPC475821
0.678 Remote Similarity NPC472019
0.678 Remote Similarity NPC472020
0.678 Remote Similarity NPC226602
0.678 Remote Similarity NPC469924
0.6774 Remote Similarity NPC326268
0.6774 Remote Similarity NPC318420
0.6769 Remote Similarity NPC476660
0.6769 Remote Similarity NPC321873
0.6769 Remote Similarity NPC470268
0.6769 Remote Similarity NPC42526
0.6735 Remote Similarity NPC325452
0.6735 Remote Similarity NPC248763
0.6721 Remote Similarity NPC325773
0.6719 Remote Similarity NPC97736
0.6719 Remote Similarity NPC50228
0.6719 Remote Similarity NPC319007
0.6667 Remote Similarity NPC305182
0.6667 Remote Similarity NPC28779
0.6667 Remote Similarity NPC10316
0.6667 Remote Similarity NPC52264
0.6667 Remote Similarity NPC94368
0.6667 Remote Similarity NPC286498
0.6667 Remote Similarity NPC223677
0.6667 Remote Similarity NPC81263
0.6667 Remote Similarity NPC200845

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC106872 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
0.8889 High Similarity NPD2699 Approved
0.88 High Similarity NPD3730 Approved
0.88 High Similarity NPD3728 Approved
0.8636 High Similarity NPD2270 Approved
0.8431 Intermediate Similarity NPD3729 Clinical (unspecified phase)
0.8182 Intermediate Similarity NPD9448 Phase 2
0.8182 Intermediate Similarity NPD633 Phase 3
0.8085 Intermediate Similarity NPD3199 Clinical (unspecified phase)
0.7959 Intermediate Similarity NPD6125 Clinical (unspecified phase)
0.7955 Intermediate Similarity NPD3206 Approved
0.7778 Intermediate Similarity NPD9655 Approved
0.7679 Intermediate Similarity NPD3198 Approved
0.72 Intermediate Similarity NPD634 Phase 3
0.7167 Intermediate Similarity NPD7909 Approved
0.7167 Intermediate Similarity NPD3197 Phase 1
0.7037 Intermediate Similarity NPD3186 Phase 1
0.6923 Remote Similarity NPD2266 Phase 2
0.6818 Remote Similarity NPD2272 Approved
0.6818 Remote Similarity NPD5383 Approved
0.6786 Remote Similarity NPD4266 Approved
0.6786 Remote Similarity NPD3196 Approved
0.6786 Remote Similarity NPD3194 Approved
0.6786 Remote Similarity NPD3195 Phase 2
0.6607 Remote Similarity NPD3172 Approved
0.6604 Remote Similarity NPD622 Approved
0.66 Remote Similarity NPD387 Clinical (unspecified phase)
0.6538 Remote Similarity NPD9431 Approved
0.6538 Remote Similarity NPD9430 Approved
0.6491 Remote Similarity NPD615 Clinical (unspecified phase)
0.6393 Remote Similarity NPD4246 Clinical (unspecified phase)
0.6327 Remote Similarity NPD9450 Approved
0.6327 Remote Similarity NPD77 Approved
0.6271 Remote Similarity NPD73 Approved
0.625 Remote Similarity NPD28 Approved
0.625 Remote Similarity NPD29 Approved
0.6232 Remote Similarity NPD6113 Clinical (unspecified phase)
0.62 Remote Similarity NPD7536 Approved
0.6122 Remote Similarity NPD9513 Phase 1
0.6119 Remote Similarity NPD8277 Approved
0.6056 Remote Similarity NPD6117 Approved
0.5972 Remote Similarity NPD6116 Phase 1
0.597 Remote Similarity NPD8278 Approved
0.5965 Remote Similarity NPD9638 Phase 2
0.5957 Remote Similarity NPD8857 Approved
0.5942 Remote Similarity NPD2256 Clinical (unspecified phase)
0.5918 Remote Similarity NPD9449 Clinical (unspecified phase)
0.5909 Remote Similarity NPD3704 Approved
0.5893 Remote Similarity NPD3173 Approved
0.589 Remote Similarity NPD6118 Approved
0.589 Remote Similarity NPD4802 Phase 2
0.589 Remote Similarity NPD4238 Approved
0.589 Remote Similarity NPD6697 Approved
0.589 Remote Similarity NPD6115 Approved
0.589 Remote Similarity NPD6114 Approved
0.5867 Remote Similarity NPD5369 Approved
0.5862 Remote Similarity NPD66 Approved
0.5862 Remote Similarity NPD9009 Approved
0.5862 Remote Similarity NPD9008 Approved
0.5862 Remote Similarity NPD9007 Approved
0.5862 Remote Similarity NPD8960 Approved
0.5862 Remote Similarity NPD64 Approved
0.5862 Remote Similarity NPD72 Approved
0.5862 Remote Similarity NPD9011 Approved
0.5862 Remote Similarity NPD65 Approved
0.5862 Remote Similarity NPD9010 Approved
0.5821 Remote Similarity NPD4247 Clinical (unspecified phase)
0.5797 Remote Similarity NPD4244 Approved
0.5797 Remote Similarity NPD4245 Approved
0.5789 Remote Similarity NPD6435 Approved
0.5758 Remote Similarity NPD3171 Clinical (unspecified phase)
0.5733 Remote Similarity NPD5368 Approved
0.5714 Remote Similarity NPD5362 Discontinued
0.5714 Remote Similarity NPD4809 Clinical (unspecified phase)
0.5714 Remote Similarity NPD4808 Clinical (unspecified phase)
0.5714 Remote Similarity NPD5777 Approved
0.5714 Remote Similarity NPD7154 Phase 3
0.5714 Remote Similarity NPD370 Phase 3
0.5694 Remote Similarity NPD3702 Approved
0.5676 Remote Similarity NPD7917 Clinical (unspecified phase)
0.5676 Remote Similarity NPD7918 Clinical (unspecified phase)
0.5676 Remote Similarity NPD5784 Clinical (unspecified phase)
0.5672 Remote Similarity NPD4224 Phase 2
0.5652 Remote Similarity NPD3699 Clinical (unspecified phase)
0.5652 Remote Similarity NPD3700 Clinical (unspecified phase)
0.5652 Remote Similarity NPD8618 Approved
0.5652 Remote Similarity NPD3698 Phase 2
0.5645 Remote Similarity NPD8959 Approved

Structure

External Identifiers

PubChem CID   8840
ChEMBL   CHEMBL2139695
ZINC  

Physicochemical Properties

Molecular Weight:  314.28
ALogP:  -4.4454
MLogP:  3.22
XLogP:  6.944
# Rotatable Bonds:  20
Polar Surface Area:  46.53
# H-Bond Aceptor:  3
# H-Bond Donor:  1
# Rings:  0
# Heavy Atoms:  22

Download Data

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