Natural Product: NPC14917

Natural Product ID:  NPC14917
Common Name:   5-Methyl-2-Propan-2-Ylidenecyclohexan-1-One
IUPAC Name:   5-methyl-2-propan-2-ylidenecyclohexan-1-one
Synonyms:  
Molecular Formula:   C10H16O
Standard InCHIKey:  NZGWDASTMWDZIW-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h8H,4-6H2,1-3H3
Canonical SMILES:  CC1CCC(=C(C)C)C(=O)C1
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
NPO8255 Cinnamomum aromaticum Species Lauraceae Eukaryota TM-MC*
NPO9445 Crocus sativus Species Iridaceae Eukaryota TM-MC*
NPO163 Daucus carota Species Apiaceae Eukaryota TM-MC*
NPO28295 Foeniculum vulgare Species Apiaceae Eukaryota TM-MC*
NPO11474 Ligusticum jeholense Species Apiaceae Eukaryota TM-MC*
NPO18951 Ligusticum sinense Species Apiaceae Eukaryota TM-MC*
NPO2154 Ligusticum tenuissimum Species Apiaceae Eukaryota TM-MC*
NPO18932 Melia azedarach Species Meliaceae Eukaryota TM-MC*
NPO18932.1 Melia azedarach var. toosendan Varieties Meliaceae Eukaryota TM-MC*
NPO23256 Mentha arvensis Species Lamiaceae Eukaryota TM-MC*
NPO13857 Mentha canadensis Species Lamiaceae Eukaryota TM-MC*
NPO8650 Perilla frutescens Species Lamiaceae Eukaryota TM-MC*
NPO19048 Pinellia ternata Species Araceae Eukaryota TM-MC*
NPO8789 Schizonepeta tenuifolia Species Lamiaceae Eukaryota TM-MC*
NPO1880 Schizonepeta tenuisfolia Species Lamiaceae Eukaryota TM-MC*
NPO12935 Thymus quinquecostatus Species Lamiaceae Eukaryota TM-MC*
NPO19472 Thymus vulgaris Species Lamiaceae Eukaryota TM-MC*
NPO11329 Echinops grijsii Species Asteraceae Eukaryota TCM_Taiwan*
NPO29812 Panax quinquefolium Species Araliaceae Eukaryota TCM_Taiwan*
NPO30555 Mentha rotundifolia Species Lamiaceae Eukaryota TCM_Taiwan*
NPO8789 Schizonepeta tenuifolia Species Lamiaceae Eukaryota TCM_Taiwan*
NPO26351 Agastache rugosa Species Lamiaceae Eukaryota TM-MC*
NPO11100 Artemisia capillaris Species Asteraceae Eukaryota TM-MC*
NPO28260 Senna alexandrina Species Fabaceae Eukaryota TM-MC*
NPO15373 Actaea dahurica Species Ranunculaceae Eukaryota TM-MC*
NPO15890 Actaea cimicifuga Species Ranunculaceae Eukaryota TM-MC*
NPO389 Actaea heracleifolia Species Ranunculaceae Eukaryota TM-MC*
NPO2727 Actaea simplex Species Ranunculaceae Eukaryota TM-MC*
NPO9546 Cinamomum cassia NA NA NA TM-MC*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT106 Individual Protein Peroxisome proliferator-activated receptor delta Homo sapiens Potency 50118.7 nM PubChem BioAssay data set
NPT540 Individual Protein Bile acid receptor FXR Homo sapiens Potency 39810.7 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 NPC14917 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
1.0 High Similarity NPC4079
1.0 High Similarity NPC236355
0.8936 High Similarity NPC32351
0.84 Intermediate Similarity NPC268564
0.8163 Intermediate Similarity NPC176819
0.8163 Intermediate Similarity NPC163984
0.8163 Intermediate Similarity NPC58970
0.8125 Intermediate Similarity NPC91962
0.8113 Intermediate Similarity NPC192427
0.8113 Intermediate Similarity NPC115385
0.8039 Intermediate Similarity NPC474141
0.8 Intermediate Similarity NPC64866
0.7963 Intermediate Similarity NPC56905
0.7963 Intermediate Similarity NPC27610
0.7925 Intermediate Similarity NPC473733
0.7917 Intermediate Similarity NPC8610
0.7917 Intermediate Similarity NPC262558
0.7872 Intermediate Similarity NPC25771
0.7818 Intermediate Similarity NPC472304
0.7818 Intermediate Similarity NPC276764
0.78 Intermediate Similarity NPC116906
0.7736 Intermediate Similarity NPC275472
0.7692 Intermediate Similarity NPC45283
0.7679 Intermediate Similarity NPC127582
0.766 Intermediate Similarity NPC292463
0.7647 Intermediate Similarity NPC27438
0.7636 Intermediate Similarity NPC311852
0.7593 Intermediate Similarity NPC20603
0.75 Intermediate Similarity NPC471751
0.7455 Intermediate Similarity NPC193695
0.7451 Intermediate Similarity NPC228776
0.7414 Intermediate Similarity NPC472306
0.7358 Intermediate Similarity NPC37644
0.7358 Intermediate Similarity NPC23117
0.7347 Intermediate Similarity NPC166788
0.7321 Intermediate Similarity NPC94991
0.7321 Intermediate Similarity NPC170799
0.7321 Intermediate Similarity NPC308108
0.7321 Intermediate Similarity NPC266295
0.7308 Intermediate Similarity NPC236623
0.7292 Intermediate Similarity NPC301972
0.7288 Intermediate Similarity NPC285371
0.7288 Intermediate Similarity NPC475124
0.7255 Intermediate Similarity NPC145311
0.7241 Intermediate Similarity NPC213152
0.7222 Intermediate Similarity NPC100809
0.7222 Intermediate Similarity NPC250539
0.7222 Intermediate Similarity NPC63396
0.7222 Intermediate Similarity NPC202850
0.7222 Intermediate Similarity NPC209431
0.72 Intermediate Similarity NPC276009
0.72 Intermediate Similarity NPC195246
0.72 Intermediate Similarity NPC22098
0.72 Intermediate Similarity NPC100380
0.7193 Intermediate Similarity NPC96551
0.7193 Intermediate Similarity NPC285594
0.7193 Intermediate Similarity NPC143834
0.7193 Intermediate Similarity NPC259261
0.7119 Intermediate Similarity NPC165695
0.7069 Intermediate Similarity NPC25853
0.7037 Intermediate Similarity NPC296311
0.7037 Intermediate Similarity NPC14002
0.7018 Intermediate Similarity NPC30215
0.7 Intermediate Similarity NPC191337
0.7 Intermediate Similarity NPC212210
0.7 Intermediate Similarity NPC150162
0.7 Intermediate Similarity NPC6697
0.6949 Remote Similarity NPC97322
0.6949 Remote Similarity NPC60565
0.6909 Remote Similarity NPC5626
0.6885 Remote Similarity NPC251118
0.6885 Remote Similarity NPC61473
0.6863 Remote Similarity NPC471752
0.6852 Remote Similarity NPC22182
0.6842 Remote Similarity NPC49575
0.6842 Remote Similarity NPC55004
0.6842 Remote Similarity NPC267626
0.6842 Remote Similarity NPC230823
0.6833 Remote Similarity NPC167256
0.6833 Remote Similarity NPC197238
0.6833 Remote Similarity NPC202118
0.6833 Remote Similarity NPC288253
0.6833 Remote Similarity NPC32285
0.6825 Remote Similarity NPC155198
0.6825 Remote Similarity NPC260474
0.6825 Remote Similarity NPC188292
0.6825 Remote Similarity NPC310992
0.68 Remote Similarity NPC477686
0.6792 Remote Similarity NPC118788
0.6792 Remote Similarity NPC15325
0.6786 Remote Similarity NPC200258
0.6786 Remote Similarity NPC188789
0.6739 Remote Similarity NPC185839
0.6727 Remote Similarity NPC69898
0.6727 Remote Similarity NPC295777
0.6724 Remote Similarity NPC60772
0.6721 Remote Similarity NPC469662
0.6721 Remote Similarity NPC4638
0.6721 Remote Similarity NPC473902
0.6719 Remote Similarity NPC139397
0.6667 Remote Similarity NPC59570
0.6667 Remote Similarity NPC215118
0.6667 Remote Similarity NPC45270
0.6667 Remote Similarity NPC135077
0.6667 Remote Similarity NPC475523
0.6667 Remote Similarity NPC475795
0.6615 Remote Similarity NPC265782
0.6615 Remote Similarity NPC307176
0.6615 Remote Similarity NPC2634
0.6615 Remote Similarity NPC251929
0.6615 Remote Similarity NPC35734
0.6615 Remote Similarity NPC282593
0.6615 Remote Similarity NPC159577
0.6615 Remote Similarity NPC260040
0.6613 Remote Similarity NPC474329
0.6613 Remote Similarity NPC470329
0.6613 Remote Similarity NPC474304
0.66 Remote Similarity NPC106819
0.66 Remote Similarity NPC216921
0.6596 Remote Similarity NPC180840
0.6596 Remote Similarity NPC92863
0.6596 Remote Similarity NPC155880
0.6562 Remote Similarity NPC87141
0.6545 Remote Similarity NPC216407
0.6522 Remote Similarity NPC38497
0.6515 Remote Similarity NPC115023
0.6515 Remote Similarity NPC21944
0.6515 Remote Similarity NPC474562
0.6515 Remote Similarity NPC223187
0.6515 Remote Similarity NPC190035
0.6515 Remote Similarity NPC133253
0.6515 Remote Similarity NPC54123
0.65 Remote Similarity NPC270042
0.6481 Remote Similarity NPC474391
0.6471 Remote Similarity NPC471753
0.6462 Remote Similarity NPC474060
0.6462 Remote Similarity NPC256846
0.6462 Remote Similarity NPC469914
0.6458 Remote Similarity NPC217923
0.6418 Remote Similarity NPC56747
0.6418 Remote Similarity NPC470045
0.6418 Remote Similarity NPC474228
0.6418 Remote Similarity NPC303613
0.6418 Remote Similarity NPC180015
0.6418 Remote Similarity NPC251705
0.6418 Remote Similarity NPC109576
0.6418 Remote Similarity NPC470044
0.6418 Remote Similarity NPC130016
0.6415 Remote Similarity NPC324812
0.6406 Remote Similarity NPC290350
0.6406 Remote Similarity NPC20181
0.6406 Remote Similarity NPC476626
0.6406 Remote Similarity NPC4370
0.6406 Remote Similarity NPC220210
0.6383 Remote Similarity NPC220061
0.6364 Remote Similarity NPC234829
0.6364 Remote Similarity NPC151045
0.6364 Remote Similarity NPC246722
0.6364 Remote Similarity NPC477458
0.6327 Remote Similarity NPC113082
0.6327 Remote Similarity NPC111474
0.6324 Remote Similarity NPC255021
0.6324 Remote Similarity NPC474797
0.6324 Remote Similarity NPC20025
0.6324 Remote Similarity NPC470299
0.6324 Remote Similarity NPC329866
0.6324 Remote Similarity NPC309852
0.6324 Remote Similarity NPC474796
0.6316 Remote Similarity NPC95581
0.6308 Remote Similarity NPC82477
0.6308 Remote Similarity NPC469679
0.6308 Remote Similarity NPC142754
0.6308 Remote Similarity NPC39157
0.6308 Remote Similarity NPC469688
0.6308 Remote Similarity NPC20610
0.6308 Remote Similarity NPC296697
0.629 Remote Similarity NPC322457
0.629 Remote Similarity NPC190049
0.629 Remote Similarity NPC473210
0.629 Remote Similarity NPC473211
0.6269 Remote Similarity NPC305501
0.6269 Remote Similarity NPC234707
0.6269 Remote Similarity NPC181204
0.6269 Remote Similarity NPC225467
0.6269 Remote Similarity NPC5701
0.6269 Remote Similarity NPC84790
0.625 Remote Similarity NPC197089
0.625 Remote Similarity NPC323005
0.625 Remote Similarity NPC223315
0.6232 Remote Similarity NPC469803
0.6232 Remote Similarity NPC65650
0.6232 Remote Similarity NPC473171
0.6232 Remote Similarity NPC476346
0.6232 Remote Similarity NPC293803
0.6232 Remote Similarity NPC175079
0.6212 Remote Similarity NPC67608
0.6212 Remote Similarity NPC477448
0.6212 Remote Similarity NPC182815
0.6212 Remote Similarity NPC477449
0.6212 Remote Similarity NPC61702

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC14917 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
0.7321 Intermediate Similarity NPD287 Approved
0.6885 Remote Similarity NPD7341 Phase 2
0.6786 Remote Similarity NPD4627 Clinical (unspecified phase)
0.6719 Remote Similarity NPD4137 Phase 3
0.6615 Remote Similarity NPD4747 Approved
0.6615 Remote Similarity NPD4691 Approved
0.6515 Remote Similarity NPD5276 Approved
0.6508 Remote Similarity NPD7331 Phase 2
0.6458 Remote Similarity NPD5783 Phase 3
0.6324 Remote Similarity NPD5733 Approved
0.6324 Remote Similarity NPD4058 Approved
0.6324 Remote Similarity NPD4687 Approved
0.6308 Remote Similarity NPD3621 Clinical (unspecified phase)
0.6042 Remote Similarity NPD319 Phase 1
0.6032 Remote Similarity NPD2664 Clinical (unspecified phase)
0.5972 Remote Similarity NPD3617 Approved
0.5811 Remote Similarity NPD4695 Discontinued
0.5758 Remote Similarity NPD3704 Approved
0.5758 Remote Similarity NPD6108 Clinical (unspecified phase)
0.5733 Remote Similarity NPD8028 Phase 2
0.5658 Remote Similarity NPD4221 Approved
0.5658 Remote Similarity NPD4223 Phase 3

Structure

External Identifiers

PubChem CID   6988
ChEMBL   CHEMBL1898498
ZINC  

Physicochemical Properties

Molecular Weight:  152.12
ALogP:  1.583
MLogP:  2.45
XLogP:  2.126
# Rotatable Bonds:  3
Polar Surface Area:  17.07
# H-Bond Aceptor:  1
# H-Bond Donor:  0
# Rings:  1
# Heavy Atoms:  11

Download Data

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Structure MOL file  
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Biological Activities  
Similar NPs/Drugs