Natural Product: NPC141699

Natural Product ID:  NPC141699
Common Name:   2-(4-Methylcyclohex-3-En-1-Yl)Propan-2-Yl Acetate
IUPAC Name:   2-(4-methylcyclohex-3-en-1-yl)propan-2-yl acetate
Synonyms:  
Molecular Formula:   C12H20O2
Standard InCHIKey:  IGODOXYLBBXFDW-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C12H20O2/c1-9-5-7-11(8-6-9)12(3,4)14-10(2)13/h5,11H,6-8H2,1-4H3
Canonical SMILES:  CC(=O)OC(C1CCC(=CC1)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
NPO163 Daucus carota Species Apiaceae Eukaryota TM-MC*
NPO7698 Elettaria cardamomum Species Zingiberaceae Eukaryota TM-MC*
NPO3987 Syzygium aromaticum Species Myrtaceae Eukaryota TM-MC*
NPO5241 Myristica fragrans Species Myristicaceae Eukaryota TM-MC*
NPO3478 Nelumbo nucifera Species Nelumbonaceae Eukaryota TM-MC*
NPO28256 Platycladus orientalis Species Cupressaceae Eukaryota TM-MC*
NPO23213 Bistorta officinalis Species Polygonaceae Eukaryota TM-MC*
NPO8187 Schisandra chinensis Species Schisandraceae Eukaryota TM-MC*
NPO14602 Vitex negundo 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*
NPO20553 Zingiber officinale Species Zingiberaceae Eukaryota TM-MC*
NPO20154 Cedrus atlantica Species Pinaceae Eukaryota TCMID*
NPO13730 Magnolia liliiflora Species Magnoliaceae Eukaryota TCMID*
NPO28276 Artemisia argyi Species Asteraceae Eukaryota TM-MC*
NPO10492 Artemisia montana Species Asteraceae Eukaryota TM-MC*
NPO25094 Artemisia princeps Species Asteraceae Eukaryota TM-MC*
NPO12468 Asarum heterotropoides Species Aristolochiaceae Eukaryota TM-MC*
NPO6336 Asarum sieboldii Species Aristolochiaceae Eukaryota TM-MC*
NPO4659 Asiasarum heterotropoides NA NA NA TM-MC*
NPO29078 Asiasarum sieboldii NA NA NA TM-MC*
NPO26378 Bistorta manshuriensis Species Polygonaceae Eukaryota TM-MC*
NPO17295 Chrysanthemum zawadskii Species Asteraceae Eukaryota TM-MC*
NPO1797 Homo sapiens Species Hominidae Eukaryota saliva PMID[20809147]
NPO21373 Vitex trifolia Species Lamiaceae Eukaryota TCM_Taiwan*
NPO26589 Artemisia annua Species Asteraceae Eukaryota TCM_Taiwan*
NPO22741 Curcuma kwangsiensis Species Zingiberaceae Eukaryota TM-MC*
NPO24124 Curcuma longa Species Zingiberaceae Eukaryota TM-MC*
NPO18068 Curcuma phaeocaulis Species Zingiberaceae Eukaryota TM-MC*
NPO2618 Curcuma wenyujin Species Zingiberaceae Eukaryota TM-MC*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified Potency 54482.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 38904.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 10.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 10870.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 61644.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 43641.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 59889.3 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 NPC141699 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
0.9811 High Similarity NPC165808
0.8148 Intermediate Similarity NPC289388
0.8 Intermediate Similarity NPC214584
0.8 Intermediate Similarity NPC26906
0.8 Intermediate Similarity NPC244452
0.8 Intermediate Similarity NPC19241
0.7857 Intermediate Similarity NPC179169
0.7857 Intermediate Similarity NPC157781
0.7857 Intermediate Similarity NPC306195
0.7857 Intermediate Similarity NPC170167
0.7857 Intermediate Similarity NPC181255
0.7857 Intermediate Similarity NPC35519
0.7544 Intermediate Similarity NPC294358
0.7544 Intermediate Similarity NPC71506
0.7544 Intermediate Similarity NPC216407
0.7544 Intermediate Similarity NPC40417
0.7544 Intermediate Similarity NPC177112
0.75 Intermediate Similarity NPC142103
0.7377 Intermediate Similarity NPC240206
0.7368 Intermediate Similarity NPC148056
0.7324 Intermediate Similarity NPC40049
0.7321 Intermediate Similarity NPC15912
0.7321 Intermediate Similarity NPC234597
0.7313 Intermediate Similarity NPC199557
0.7241 Intermediate Similarity NPC151919
0.7231 Intermediate Similarity NPC474768
0.7193 Intermediate Similarity NPC27264
0.7193 Intermediate Similarity NPC329773
0.7188 Intermediate Similarity NPC217940
0.7167 Intermediate Similarity NPC46151
0.7143 Intermediate Similarity NPC66020
0.7121 Intermediate Similarity NPC116013
0.7119 Intermediate Similarity NPC268564
0.7083 Intermediate Similarity NPC283619
0.7077 Intermediate Similarity NPC234767
0.7077 Intermediate Similarity NPC469723
0.7059 Intermediate Similarity NPC144511
0.7059 Intermediate Similarity NPC329656
0.7059 Intermediate Similarity NPC265574
0.7059 Intermediate Similarity NPC232812
0.7059 Intermediate Similarity NPC22301
0.7059 Intermediate Similarity NPC296522
0.7059 Intermediate Similarity NPC269841
0.7049 Intermediate Similarity NPC96663
0.7049 Intermediate Similarity NPC252860
0.7042 Intermediate Similarity NPC475861
0.7031 Intermediate Similarity NPC68679
0.7031 Intermediate Similarity NPC321867
0.7031 Intermediate Similarity NPC207007
0.7015 Intermediate Similarity NPC472266
0.6986 Remote Similarity NPC321514
0.697 Remote Similarity NPC470688
0.6957 Remote Similarity NPC37929
0.6957 Remote Similarity NPC475310
0.6957 Remote Similarity NPC472955
0.6957 Remote Similarity NPC64234
0.6957 Remote Similarity NPC316029
0.6933 Remote Similarity NPC327002
0.6933 Remote Similarity NPC476101
0.6912 Remote Similarity NPC276290
0.6912 Remote Similarity NPC313444
0.6901 Remote Similarity NPC160540
0.6901 Remote Similarity NPC474551
0.6901 Remote Similarity NPC306928
0.6901 Remote Similarity NPC474758
0.6901 Remote Similarity NPC104644
0.6892 Remote Similarity NPC153987
0.6892 Remote Similarity NPC44083
0.6892 Remote Similarity NPC242767
0.6885 Remote Similarity NPC223604
0.6885 Remote Similarity NPC477984
0.6866 Remote Similarity NPC191233
0.6857 Remote Similarity NPC472254
0.6857 Remote Similarity NPC160817
0.6857 Remote Similarity NPC129665
0.6857 Remote Similarity NPC477084
0.6857 Remote Similarity NPC5734
0.6849 Remote Similarity NPC107668
0.6849 Remote Similarity NPC472300
0.6849 Remote Similarity NPC54996
0.6842 Remote Similarity NPC91962
0.6818 Remote Similarity NPC34883
0.6818 Remote Similarity NPC329698
0.6812 Remote Similarity NPC101622
0.6812 Remote Similarity NPC107130
0.6806 Remote Similarity NPC113639
0.6806 Remote Similarity NPC329852
0.6806 Remote Similarity NPC93213
0.68 Remote Similarity NPC233332
0.68 Remote Similarity NPC474978
0.6769 Remote Similarity NPC79576
0.6769 Remote Similarity NPC282694
0.6769 Remote Similarity NPC194208
0.6765 Remote Similarity NPC472875
0.6765 Remote Similarity NPC469868
0.6765 Remote Similarity NPC193029
0.6765 Remote Similarity NPC473357
0.6761 Remote Similarity NPC238425
0.6761 Remote Similarity NPC474543
0.6761 Remote Similarity NPC472018
0.6761 Remote Similarity NPC470237
0.6761 Remote Similarity NPC135703
0.6761 Remote Similarity NPC35656
0.6757 Remote Similarity NPC35574
0.6757 Remote Similarity NPC4827
0.6757 Remote Similarity NPC474341
0.6757 Remote Similarity NPC179028
0.6753 Remote Similarity NPC473592
0.6724 Remote Similarity NPC207815
0.6721 Remote Similarity NPC168518
0.6721 Remote Similarity NPC5626
0.6721 Remote Similarity NPC105780
0.6716 Remote Similarity NPC471200
0.6716 Remote Similarity NPC220766
0.6714 Remote Similarity NPC69462
0.6714 Remote Similarity NPC472017
0.6714 Remote Similarity NPC4299
0.6714 Remote Similarity NPC315597
0.6714 Remote Similarity NPC315285
0.6712 Remote Similarity NPC40353
0.6712 Remote Similarity NPC476317
0.6712 Remote Similarity NPC41017
0.6712 Remote Similarity NPC899
0.6712 Remote Similarity NPC473223
0.6712 Remote Similarity NPC180886
0.6711 Remote Similarity NPC290495
0.6711 Remote Similarity NPC25554
0.6711 Remote Similarity NPC108476
0.6711 Remote Similarity NPC195334
0.6667 Remote Similarity NPC251970
0.6667 Remote Similarity NPC174956
0.6667 Remote Similarity NPC301065
0.6667 Remote Similarity NPC310210
0.6667 Remote Similarity NPC117746
0.6667 Remote Similarity NPC15499
0.6667 Remote Similarity NPC100906
0.6667 Remote Similarity NPC469617
0.6667 Remote Similarity NPC241854
0.6667 Remote Similarity NPC166797
0.6667 Remote Similarity NPC294434
0.6667 Remote Similarity NPC170561
0.6667 Remote Similarity NPC259599
0.6667 Remote Similarity NPC71152
0.6667 Remote Similarity NPC231431
0.6667 Remote Similarity NPC472966
0.6667 Remote Similarity NPC476046
0.6667 Remote Similarity NPC156981
0.6667 Remote Similarity NPC327674
0.6623 Remote Similarity NPC471218
0.6623 Remote Similarity NPC256112
0.6623 Remote Similarity NPC286786
0.6623 Remote Similarity NPC474979
0.6622 Remote Similarity NPC476439
0.6622 Remote Similarity NPC186109
0.6622 Remote Similarity NPC132542
0.6622 Remote Similarity NPC41780
0.6622 Remote Similarity NPC187568
0.662 Remote Similarity NPC181587
0.6618 Remote Similarity NPC154728
0.6618 Remote Similarity NPC315115
0.6618 Remote Similarity NPC304665
0.6618 Remote Similarity NPC126899
0.6618 Remote Similarity NPC259156
0.6618 Remote Similarity NPC242945
0.6618 Remote Similarity NPC100719
0.6618 Remote Similarity NPC322035
0.6618 Remote Similarity NPC166791
0.6615 Remote Similarity NPC135648
0.6615 Remote Similarity NPC240506
0.6613 Remote Similarity NPC67367
0.661 Remote Similarity NPC176819
0.661 Remote Similarity NPC58970
0.661 Remote Similarity NPC163984
0.661 Remote Similarity NPC32351
0.6582 Remote Similarity NPC477747
0.6582 Remote Similarity NPC472442
0.6582 Remote Similarity NPC477746
0.6579 Remote Similarity NPC15714
0.6579 Remote Similarity NPC268827
0.6579 Remote Similarity NPC37038
0.6579 Remote Similarity NPC195424
0.6579 Remote Similarity NPC47747
0.6579 Remote Similarity NPC473685
0.6579 Remote Similarity NPC269791
0.6579 Remote Similarity NPC103634
0.6579 Remote Similarity NPC267517
0.6575 Remote Similarity NPC279666
0.6575 Remote Similarity NPC476795
0.6575 Remote Similarity NPC192540
0.6575 Remote Similarity NPC324762
0.6571 Remote Similarity NPC151481
0.6571 Remote Similarity NPC470693
0.6567 Remote Similarity NPC226066
0.6562 Remote Similarity NPC329819
0.6557 Remote Similarity NPC14002
0.6557 Remote Similarity NPC23117
0.6557 Remote Similarity NPC165755
0.6552 Remote Similarity NPC100445
0.6538 Remote Similarity NPC132386
0.6538 Remote Similarity NPC34764

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC141699 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
0.7231 Intermediate Similarity NPD2685 Clinical (unspecified phase)
0.7031 Intermediate Similarity NPD368 Approved
0.6567 Remote Similarity NPD5325 Clinical (unspecified phase)
0.6538 Remote Similarity NPD319 Phase 1
0.65 Remote Similarity NPD6098 Approved
0.642 Remote Similarity NPD3573 Approved
0.6377 Remote Similarity NPD7331 Phase 2
0.6364 Remote Similarity NPD1145 Discontinued
0.6351 Remote Similarity NPD8039 Approved
0.6349 Remote Similarity NPD342 Phase 1
0.6341 Remote Similarity NPD5208 Approved
0.6308 Remote Similarity NPD287 Approved
0.6296 Remote Similarity NPD7146 Approved
0.6296 Remote Similarity NPD6409 Approved
0.6296 Remote Similarity NPD7334 Approved
0.6296 Remote Similarity NPD6684 Approved
0.6296 Remote Similarity NPD5330 Approved
0.6296 Remote Similarity NPD7521 Approved
0.6269 Remote Similarity NPD4194 Approved
0.6269 Remote Similarity NPD4193 Approved
0.6269 Remote Similarity NPD4191 Approved
0.6269 Remote Similarity NPD4192 Approved
0.6265 Remote Similarity NPD6673 Approved
0.6265 Remote Similarity NPD6080 Approved
0.6265 Remote Similarity NPD6051 Approved
0.6265 Remote Similarity NPD6904 Approved
0.6207 Remote Similarity NPD3174 Discontinued
0.619 Remote Similarity NPD5207 Approved
0.619 Remote Similarity NPD5692 Phase 3
0.6173 Remote Similarity NPD1694 Approved
0.6145 Remote Similarity NPD7513 Clinical (unspecified phase)
0.6145 Remote Similarity NPD5737 Approved
0.6145 Remote Similarity NPD6903 Approved
0.6145 Remote Similarity NPD6672 Approved
0.6118 Remote Similarity NPD5694 Approved
0.6118 Remote Similarity NPD6050 Approved
0.6118 Remote Similarity NPD5693 Phase 1
0.6026 Remote Similarity NPD4195 Approved
0.6 Remote Similarity NPD7341 Phase 2
0.6 Remote Similarity NPD5343 Approved
0.6 Remote Similarity NPD4752 Clinical (unspecified phase)
0.5977 Remote Similarity NPD5707 Approved
0.5977 Remote Similarity NPD6001 Approved
0.5968 Remote Similarity NPD6927 Phase 3
0.5968 Remote Similarity NPD29 Approved
0.5968 Remote Similarity NPD28 Approved
0.5946 Remote Similarity NPD4243 Approved
0.5909 Remote Similarity NPD6356 Clinical (unspecified phase)
0.5909 Remote Similarity NPD5695 Phase 3
0.5902 Remote Similarity NPD3173 Approved
0.589 Remote Similarity NPD4137 Phase 3
0.5882 Remote Similarity NPD6101 Approved
0.5882 Remote Similarity NPD5764 Clinical (unspecified phase)
0.5875 Remote Similarity NPD5369 Approved
0.5862 Remote Similarity NPD6399 Phase 3
0.5811 Remote Similarity NPD4691 Approved
0.5811 Remote Similarity NPD4747 Approved
0.5802 Remote Similarity NPD4221 Approved
0.5802 Remote Similarity NPD5209 Approved
0.5802 Remote Similarity NPD4223 Phase 3
0.5802 Remote Similarity NPD6435 Approved
0.5795 Remote Similarity NPD7901 Clinical (unspecified phase)
0.5795 Remote Similarity NPD7748 Approved
0.5795 Remote Similarity NPD7900 Approved
0.5789 Remote Similarity NPD4785 Approved
0.5789 Remote Similarity NPD4784 Approved
0.5783 Remote Similarity NPD1733 Clinical (unspecified phase)
0.5783 Remote Similarity NPD6082 Clinical (unspecified phase)
0.5781 Remote Similarity NPD3172 Approved
0.5778 Remote Similarity NPD6084 Phase 2
0.5778 Remote Similarity NPD6083 Phase 2
0.5763 Remote Similarity NPD6097 Approved
0.5763 Remote Similarity NPD6096 Approved
0.5753 Remote Similarity NPD3621 Clinical (unspecified phase)
0.575 Remote Similarity NPD4821 Approved
0.575 Remote Similarity NPD4822 Approved
0.575 Remote Similarity NPD4819 Approved
0.575 Remote Similarity NPD4820 Approved
0.575 Remote Similarity NPD5790 Clinical (unspecified phase)
0.5747 Remote Similarity NPD5284 Approved
0.5747 Remote Similarity NPD6411 Approved
0.5747 Remote Similarity NPD5281 Approved
0.5732 Remote Similarity NPD5362 Discontinued
0.5732 Remote Similarity NPD7154 Phase 3
0.573 Remote Similarity NPD5654 Approved
0.5714 Remote Similarity NPD5275 Approved
0.5714 Remote Similarity NPD5696 Approved
0.5714 Remote Similarity NPD4190 Phase 3
0.5698 Remote Similarity NPD1695 Approved
0.5696 Remote Similarity NPD5784 Clinical (unspecified phase)
0.5692 Remote Similarity NPD4266 Approved
0.5692 Remote Similarity NPD3196 Approved
0.5692 Remote Similarity NPD3194 Approved
0.5692 Remote Similarity NPD3195 Phase 2
0.5682 Remote Similarity NPD5778 Approved
0.5682 Remote Similarity NPD5779 Approved
0.5667 Remote Similarity NPD39 Approved
0.5667 Remote Similarity NPD4222 Approved
0.5663 Remote Similarity NPD6400 Clinical (unspecified phase)
0.5663 Remote Similarity NPD4197 Approved
0.5645 Remote Similarity NPD9410 Clinical (unspecified phase)
0.5641 Remote Similarity NPD3701 Clinical (unspecified phase)
0.5625 Remote Similarity NPD7645 Phase 2
0.561 Remote Similarity NPD3667 Approved
0.5604 Remote Similarity NPD5959 Approved
0.5604 Remote Similarity NPD7902 Approved

Structure

External Identifiers

PubChem CID   111037
ChEMBL   CHEMBL3183581
ZINC  

Physicochemical Properties

Molecular Weight:  196.15
ALogP:  1.5014
MLogP:  2.56
XLogP:  3.109
# Rotatable Bonds:  7
Polar Surface Area:  26.3
# H-Bond Aceptor:  2
# H-Bond Donor:  0
# Rings:  1
# Heavy Atoms:  14

Download Data

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