Natural Product: NPC100445

Natural Product ID:  NPC100445
Common Name:   1-Methyl-4-Prop-1-En-2-Ylcyclohexan-1-Ol
IUPAC Name:   1-methyl-4-prop-1-en-2-ylcyclohexan-1-ol
Synonyms:  
Molecular Formula:   C10H18O
Standard InCHIKey:  RUJPNZNXGCHGID-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C10H18O/c1-8(2)9-4-6-10(3,11)7-5-9/h9,11H,1,4-7H2,2-3H3
Canonical SMILES:  CC(=C)C1CCC(CC1)(C)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
NPO18951 Ligusticum sinense Species Apiaceae Eukaryota TM-MC*
NPO29110 Litsea cubeba Species Lauraceae Eukaryota TM-MC*
NPO11169 Piper cubeba Species Piperaceae Eukaryota TM-MC*
NPO21771 Citrus trifoliata Species Rutaceae Eukaryota TM-MC*
NPO12935 Thymus quinquecostatus Species Lamiaceae Eukaryota TM-MC*
NPO19472 Thymus vulgaris Species Lamiaceae Eukaryota TM-MC*
NPO5315 Zanthoxylum bungeanum Species Rutaceae Eukaryota TM-MC*
NPO9290 Zanthoxylum piperitum Species Rutaceae Eukaryota TM-MC*
NPO8698 Zanthoxylum schinifolium Species Rutaceae Eukaryota TM-MC*
NPO1484 Bupleurum scorzonerifolium Species Apiaceae Eukaryota TCMID*
NPO18176 Ephedra sinica Species Ephedraceae Eukaryota TCMID*
NPO26138 Rosmarinus officinalis Species Lamiaceae Eukaryota TCMID*
NPO24267 Paeonia veitchii Species Paeoniaceae Eukaryota TCMID*
NPO15388 Eucalyptus globulus Species Myrtaceae Eukaryota Whole Plants PMID[23678820]
NPO31499 Amomum cannicarpum Species Zingiberaceae Eukaryota Rhizomes PMID[16714091]
NPO6316 Abies balsamea Species Pinaceae Eukaryota Whole Plants Journal of essential oil research,1994,6: 229-238
NPO1479 Amomum longiligulare Species Zingiberaceae Eukaryota TM-MC*
NPO11820 Amomum villosum Species Zingiberaceae Eukaryota TM-MC*
NPO1631 Amomum xanthioides Species Zingiberaceae Eukaryota TM-MC*
NPO20440 Chrysanthemum x morifolium Species Asteraceae Eukaryota TM-MC*
NPO7317 Citrus aurantium Species Rutaceae Eukaryota TM-MC*
NPO5270 Citrus natsudaidai Species Rutaceae Eukaryota TM-MC*
NPO25443 Citrus reticulata Species Rutaceae Eukaryota TM-MC*
NPO19787 Citrus sinensis Species Rutaceae Eukaryota TM-MC*
NPO10082 Citrus unshiu Species Rutaceae Eukaryota TM-MC*
NPO22033 Cnidium officinale Species Apiaceae Eukaryota TM-MC*
NPO7698 Elettaria cardamomum Species Zingiberaceae Eukaryota TM-MC*
NPO1436 Houttuynia cordata Species Saururaceae Eukaryota TM-MC*
NPO23548 Leonurus japonicus Species Lamiaceae Eukaryota 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 21872.4 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 NPC100445 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
0.84 Intermediate Similarity NPC179169
0.84 Intermediate Similarity NPC181255
0.84 Intermediate Similarity NPC157781
0.84 Intermediate Similarity NPC306195
0.84 Intermediate Similarity NPC35519
0.82 Intermediate Similarity NPC214584
0.82 Intermediate Similarity NPC26906
0.8113 Intermediate Similarity NPC39068
0.8113 Intermediate Similarity NPC264779
0.8039 Intermediate Similarity NPC71506
0.8039 Intermediate Similarity NPC177112
0.7925 Intermediate Similarity NPC67508
0.7925 Intermediate Similarity NPC84824
0.7917 Intermediate Similarity NPC87439
0.7872 Intermediate Similarity NPC15162
0.7857 Intermediate Similarity NPC240506
0.7818 Intermediate Similarity NPC474769
0.7818 Intermediate Similarity NPC189290
0.7719 Intermediate Similarity NPC79576
0.7719 Intermediate Similarity NPC282694
0.7719 Intermediate Similarity NPC194208
0.7647 Intermediate Similarity NPC329773
0.7455 Intermediate Similarity NPC179024
0.7455 Intermediate Similarity NPC210316
0.7333 Intermediate Similarity NPC64123
0.7308 Intermediate Similarity NPC131623
0.7288 Intermediate Similarity NPC174956
0.7273 Intermediate Similarity NPC218525
0.72 Intermediate Similarity NPC108441
0.72 Intermediate Similarity NPC77550
0.717 Intermediate Similarity NPC251335
0.7167 Intermediate Similarity NPC101128
0.7167 Intermediate Similarity NPC68656
0.7119 Intermediate Similarity NPC41160
0.7111 Intermediate Similarity NPC328441
0.7097 Intermediate Similarity NPC139207
0.7097 Intermediate Similarity NPC253303
0.7097 Intermediate Similarity NPC185874
0.7097 Intermediate Similarity NPC269077
0.7083 Intermediate Similarity NPC188596
0.7049 Intermediate Similarity NPC258595
0.7037 Intermediate Similarity NPC294358
0.7037 Intermediate Similarity NPC40417
0.7018 Intermediate Similarity NPC278550
0.7 Intermediate Similarity NPC81615
0.6984 Remote Similarity NPC94192
0.6984 Remote Similarity NPC245795
0.6984 Remote Similarity NPC276616
0.6984 Remote Similarity NPC244790
0.6949 Remote Similarity NPC66020
0.6949 Remote Similarity NPC135648
0.6935 Remote Similarity NPC279434
0.6935 Remote Similarity NPC473929
0.6935 Remote Similarity NPC103734
0.6935 Remote Similarity NPC475897
0.6909 Remote Similarity NPC192962
0.6885 Remote Similarity NPC323424
0.6885 Remote Similarity NPC219940
0.6885 Remote Similarity NPC144650
0.6885 Remote Similarity NPC96793
0.6875 Remote Similarity NPC476431
0.6863 Remote Similarity NPC165651
0.6863 Remote Similarity NPC210560
0.6863 Remote Similarity NPC24824
0.6842 Remote Similarity NPC24443
0.6842 Remote Similarity NPC274396
0.6833 Remote Similarity NPC207007
0.6833 Remote Similarity NPC68679
0.6833 Remote Similarity NPC147524
0.6833 Remote Similarity NPC321867
0.68 Remote Similarity NPC144891
0.6792 Remote Similarity NPC316035
0.6786 Remote Similarity NPC286752
0.678 Remote Similarity NPC5698
0.678 Remote Similarity NPC310228
0.678 Remote Similarity NPC52431
0.678 Remote Similarity NPC99480
0.678 Remote Similarity NPC184049
0.678 Remote Similarity NPC469321
0.6774 Remote Similarity NPC11555
0.6774 Remote Similarity NPC172613
0.6774 Remote Similarity NPC60837
0.6774 Remote Similarity NPC471200
0.6774 Remote Similarity NPC2728
0.6774 Remote Similarity NPC208198
0.6774 Remote Similarity NPC282619
0.6769 Remote Similarity NPC163020
0.6727 Remote Similarity NPC68014
0.6719 Remote Similarity NPC96484
0.6719 Remote Similarity NPC208999
0.6719 Remote Similarity NPC266578
0.6667 Remote Similarity NPC167706
0.6667 Remote Similarity NPC251666
0.6667 Remote Similarity NPC148163
0.6667 Remote Similarity NPC323153
0.6667 Remote Similarity NPC164022
0.6667 Remote Similarity NPC23954
0.6667 Remote Similarity NPC476406
0.6667 Remote Similarity NPC252809
0.6667 Remote Similarity NPC40206
0.6667 Remote Similarity NPC148216
0.6667 Remote Similarity NPC130209
0.6667 Remote Similarity NPC202017
0.6667 Remote Similarity NPC242992
0.6667 Remote Similarity NPC232247
0.6615 Remote Similarity NPC234511
0.6615 Remote Similarity NPC9942
0.6613 Remote Similarity NPC234767
0.6613 Remote Similarity NPC225415
0.6613 Remote Similarity NPC290367
0.661 Remote Similarity NPC475830
0.661 Remote Similarity NPC240206
0.6567 Remote Similarity NPC95165
0.6567 Remote Similarity NPC265485
0.6567 Remote Similarity NPC220939
0.6562 Remote Similarity NPC117607
0.6562 Remote Similarity NPC101307
0.6562 Remote Similarity NPC88454
0.6562 Remote Similarity NPC263161
0.6562 Remote Similarity NPC74885
0.6562 Remote Similarity NPC82337
0.6562 Remote Similarity NPC308522
0.6557 Remote Similarity NPC15152
0.6557 Remote Similarity NPC210346
0.6557 Remote Similarity NPC63111
0.6557 Remote Similarity NPC475251
0.6552 Remote Similarity NPC141699
0.6545 Remote Similarity NPC244038
0.6515 Remote Similarity NPC92801
0.6515 Remote Similarity NPC45296
0.6515 Remote Similarity NPC475728
0.6515 Remote Similarity NPC283316
0.6508 Remote Similarity NPC476737
0.6508 Remote Similarity NPC27243
0.6508 Remote Similarity NPC300442
0.65 Remote Similarity NPC122239
0.65 Remote Similarity NPC475931
0.6471 Remote Similarity NPC71152
0.6471 Remote Similarity NPC476736
0.6471 Remote Similarity NPC476366
0.6471 Remote Similarity NPC201048
0.6462 Remote Similarity NPC2648
0.6452 Remote Similarity NPC50435
0.6452 Remote Similarity NPC474480
0.6441 Remote Similarity NPC165808
0.6418 Remote Similarity NPC111234
0.6418 Remote Similarity NPC301226
0.6418 Remote Similarity NPC84790
0.6415 Remote Similarity NPC287550
0.6415 Remote Similarity NPC198540
0.6415 Remote Similarity NPC84030
0.6415 Remote Similarity NPC176309
0.6415 Remote Similarity NPC223468
0.6415 Remote Similarity NPC14552
0.6415 Remote Similarity NPC147343
0.6406 Remote Similarity NPC222366
0.6406 Remote Similarity NPC476039
0.6406 Remote Similarity NPC250977
0.6406 Remote Similarity NPC286669
0.6406 Remote Similarity NPC267027
0.6406 Remote Similarity NPC326310
0.6393 Remote Similarity NPC176621
0.6379 Remote Similarity NPC281590
0.6379 Remote Similarity NPC227135
0.6379 Remote Similarity NPC223604
0.6377 Remote Similarity NPC3403
0.6364 Remote Similarity NPC474248
0.6364 Remote Similarity NPC142103
0.6364 Remote Similarity NPC210323
0.6364 Remote Similarity NPC476604
0.6349 Remote Similarity NPC300593
0.6346 Remote Similarity NPC313795
0.6333 Remote Similarity NPC155025
0.6324 Remote Similarity NPC211009
0.6324 Remote Similarity NPC471799
0.6324 Remote Similarity NPC195489
0.6324 Remote Similarity NPC182717
0.6308 Remote Similarity NPC114651
0.6308 Remote Similarity NPC197805
0.6308 Remote Similarity NPC171225
0.629 Remote Similarity NPC469728
0.629 Remote Similarity NPC274704
0.629 Remote Similarity NPC225342
0.6286 Remote Similarity NPC265588
0.6286 Remote Similarity NPC76966
0.6286 Remote Similarity NPC91573
0.6286 Remote Similarity NPC470766
0.6286 Remote Similarity NPC7629
0.6286 Remote Similarity NPC78935
0.6286 Remote Similarity NPC472305
0.6286 Remote Similarity NPC151622
0.6286 Remote Similarity NPC63958
0.6286 Remote Similarity NPC30575
0.6286 Remote Similarity NPC470749
0.6286 Remote Similarity NPC186554
0.6275 Remote Similarity NPC180871
0.6275 Remote Similarity NPC88079
0.6275 Remote Similarity NPC194586
0.6275 Remote Similarity NPC105246
0.6275 Remote Similarity NPC193180

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC100445 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
0.72 Intermediate Similarity NPD388 Approved
0.72 Intermediate Similarity NPD386 Approved
0.6949 Remote Similarity NPD1145 Discontinued
0.6833 Remote Similarity NPD368 Approved
0.6667 Remote Similarity NPD342 Phase 1
0.6418 Remote Similarity NPD4243 Approved
0.6415 Remote Similarity NPD384 Approved
0.6415 Remote Similarity NPD385 Approved
0.6275 Remote Similarity NPD1799 Clinical (unspecified phase)
0.6232 Remote Similarity NPD4784 Approved
0.6232 Remote Similarity NPD4785 Approved
0.6182 Remote Similarity NPD9410 Clinical (unspecified phase)
0.6176 Remote Similarity NPD7151 Approved
0.6176 Remote Similarity NPD7152 Approved
0.6176 Remote Similarity NPD7150 Approved
0.6154 Remote Similarity NPD367 Approved
0.6154 Remote Similarity NPD7331 Phase 2
0.6143 Remote Similarity NPD7339 Approved
0.6143 Remote Similarity NPD4190 Phase 3
0.6143 Remote Similarity NPD6942 Approved
0.6143 Remote Similarity NPD5275 Approved
0.6119 Remote Similarity NPD6922 Approved
0.6119 Remote Similarity NPD6923 Approved
0.6056 Remote Similarity NPD3701 Clinical (unspecified phase)
0.6029 Remote Similarity NPD7144 Approved
0.6029 Remote Similarity NPD7143 Approved
0.6 Remote Similarity NPD7341 Phase 2
0.6 Remote Similarity NPD6926 Approved
0.6 Remote Similarity NPD6924 Approved
0.5946 Remote Similarity NPD7525 Registered
0.5918 Remote Similarity NPD319 Phase 1
0.5833 Remote Similarity NPD6933 Approved
0.5811 Remote Similarity NPD4195 Approved
0.5811 Remote Similarity NPD7645 Phase 2
0.5753 Remote Similarity NPD6932 Approved
0.5694 Remote Similarity NPD8264 Approved
0.5676 Remote Similarity NPD7322 Clinical (unspecified phase)
0.5667 Remote Similarity NPD615 Clinical (unspecified phase)
0.56 Remote Similarity NPD6683 Phase 2

Structure

External Identifiers

PubChem CID   8748
ChEMBL   CHEMBL3184678
ZINC  

Physicochemical Properties

Molecular Weight:  154.14
ALogP:  1.5645
MLogP:  2.45
XLogP:  2.515
# Rotatable Bonds:  4
Polar Surface Area:  20.23
# H-Bond Aceptor:  1
# H-Bond Donor:  1
# Rings:  1
# Heavy Atoms:  11

Download Data

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Structure MOL file  
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Biological Activities  
Similar NPs/Drugs