Natural Product: NPC82843

Natural Product ID:  NPC82843
Common Name:   1,4-Cineole
IUPAC Name:   1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane
Synonyms:  
Molecular Formula:   C10H18O
Standard InCHIKey:  RFFOTVCVTJUTAD-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C10H18O/c1-8(2)10-6-4-9(3,11-10)5-7-10/h8H,4-7H2,1-3H3
Canonical SMILES:  CC(C12CCC(O2)(CC1)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
NPO24644 Hansenia forbesii Species Apiaceae Eukaryota TM-MC*
NPO2392 Hansenia weberbaueriana Species Apiaceae Eukaryota TM-MC*
NPO2953 Ostericum grosseserratum Species Apiaceae Eukaryota TM-MC*
NPO24159 Fructus amomi NA NA NA TCMID*
NPO25089 Cinchona calisaya Species Rubiaceae Eukaryota TCMID*
NPO18176 Ephedra sinica Species Ephedraceae Eukaryota TCMID*
NPO18681 Artemisia scoparia Species Asteraceae Eukaryota TCMID*
NPO11820 Amomum villosum Species Zingiberaceae Eukaryota TCMID*
NPO4368 Magnolia officinalis Species Magnoliaceae Eukaryota TCMID*
NPO11820 Amomum villosum Species Zingiberaceae Eukaryota HerDing*
NPO18176 Ephedra sinica Species Ephedraceae Eukaryota HerDing*
NPO18681 Artemisia scoparia Species Asteraceae Eukaryota TCM_Taiwan*
NPO18681 Artemisia scoparia Species Asteraceae Eukaryota HerDing*
NPO24159 Fructus amomi NA NA NA HerDing*
NPO30377 Cinchona ledgeriana Species Rubiaceae Eukaryota HerDing*
NPO4368 Magnolia officinalis Species Magnoliaceae Eukaryota HerDing*
NPO15730 Citrus medica Species Rutaceae Eukaryota TM-MC*
NPO7698 Elettaria cardamomum Species Zingiberaceae Eukaryota TM-MC*
NPO28125 Ephedra equisetina Species Ephedraceae Eukaryota TM-MC*
NPO21507 Ephedra intermedia Species Ephedraceae Eukaryota TM-MC*
NPO18176 Ephedra sinica Species Ephedraceae Eukaryota TM-MC*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT734 Organism Musca domestica Musca domestica LD50 = 151.7 ug 22461383
NPT735 Individual Protein GABA receptor subunit Musca domestica Activity = 117 % 22461383

  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 NPC82843 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
0.7955 Intermediate Similarity NPC302939
0.7955 Intermediate Similarity NPC287331
0.7143 Intermediate Similarity NPC328441
0.6875 Remote Similarity NPC108441
0.6875 Remote Similarity NPC77550
0.6481 Remote Similarity NPC202146
0.6481 Remote Similarity NPC32222
0.6458 Remote Similarity NPC144891
0.6364 Remote Similarity NPC300189
0.625 Remote Similarity NPC170780
0.6226 Remote Similarity NPC291724
0.6226 Remote Similarity NPC274261
0.619 Remote Similarity NPC475786
0.6154 Remote Similarity NPC127997
0.6154 Remote Similarity NPC95969
0.6154 Remote Similarity NPC316035
0.6102 Remote Similarity NPC84218
0.6078 Remote Similarity NPC287550
0.6078 Remote Similarity NPC198540
0.6078 Remote Similarity NPC176309
0.6078 Remote Similarity NPC223468
0.6078 Remote Similarity NPC84030
0.6078 Remote Similarity NPC147343
0.6066 Remote Similarity NPC476702
0.5965 Remote Similarity NPC210316
0.5962 Remote Similarity NPC13105
0.5962 Remote Similarity NPC100445
0.5932 Remote Similarity NPC230070
0.5932 Remote Similarity NPC9880
0.5932 Remote Similarity NPC87828
0.5932 Remote Similarity NPC185116
0.5873 Remote Similarity NPC84562
0.587 Remote Similarity NPC177022
0.5849 Remote Similarity NPC294858
0.5833 Remote Similarity NPC66145
0.5833 Remote Similarity NPC478126
0.5789 Remote Similarity NPC277917
0.5789 Remote Similarity NPC166894
0.5789 Remote Similarity NPC89069
0.5789 Remote Similarity NPC283655
0.5789 Remote Similarity NPC178223
0.5769 Remote Similarity NPC14552
0.5763 Remote Similarity NPC132998
0.5745 Remote Similarity NPC316546
0.5741 Remote Similarity NPC305182
0.5738 Remote Similarity NPC83088
0.5714 Remote Similarity NPC36002
0.5714 Remote Similarity NPC192962
0.5714 Remote Similarity NPC102336
0.569 Remote Similarity NPC3025
0.5686 Remote Similarity NPC313795
0.5667 Remote Similarity NPC469572
0.5667 Remote Similarity NPC95958
0.5667 Remote Similarity NPC469582
0.5667 Remote Similarity NPC308569
0.5636 Remote Similarity NPC474331
0.5625 Remote Similarity NPC221022
0.5614 Remote Similarity NPC53209

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC82843 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
0.7955 Intermediate Similarity NPD367 Approved
0.6875 Remote Similarity NPD388 Approved
0.6875 Remote Similarity NPD386 Approved
0.6102 Remote Similarity NPD1145 Discontinued
0.6078 Remote Similarity NPD384 Approved
0.6078 Remote Similarity NPD385 Approved
0.5833 Remote Similarity NPD1460 Approved
0.56 Remote Similarity NPD1462 Approved

Structure

External Identifiers

PubChem CID   10106
ChEMBL   CHEMBL2288022
ZINC  

Physicochemical Properties

Molecular Weight:  154.14
ALogP:  1.3109
MLogP:  2.45
XLogP:  2.595
# Rotatable Bonds:  4
Polar Surface Area:  9.23
# H-Bond Aceptor:  1
# H-Bond Donor:  0
# Rings:  2
# Heavy Atoms:  11

Download Data

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Structure MOL file  
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Biological Activities  
Similar NPs/Drugs