NP-MRD: Showing NP-Card for 2-Deoxychamaedroxide (NP0066201)

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Record Information

Version

2.0

Created at

2022-04-28 10:22:06 UTC

Updated at

2022-04-28 10:22:06 UTC

NP-MRD ID

NP0066201

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-Deoxychamaedroxide

Description

ZINC514287852 belongs to the class of organic compounds known as 1,4-dioxepanes. These are dioxepanes with the two ring oxygen atoms at position 1 and 4, respectively. 2-Deoxychamaedroxide is found in Teucrium divaricatum. Based on a literature review very few articles have been published on ZINC514287852.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282212222D          

 26 31  0  0  1  0            999 V2000
   -0.1342   -0.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4255   -0.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2055   -1.4762    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2286   -0.7746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0514   -0.7136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3044   -0.1449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9682   -0.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0069   -1.2800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2377   -0.4880    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6671    0.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3948   -0.9403    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5910   -1.7416    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9951   -2.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2030   -2.0814    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4017   -2.2775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3830   -1.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6228   -0.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4473   -0.1192    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7289   -0.8946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0785   -1.4021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7621   -1.8639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9091    0.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6275    1.3399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2780    1.8473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9616    1.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7337    0.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  6  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
  1 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  1  0  0  0
  3 15  1  6  0  0  0
 12 16  1  6  0  0  0
 11 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 11 20  1  0  0  0  0
 20 21  2  0  0  0  0
 18 22  1  1  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 22 26  1  0  0  0  0
M  END

     RDKit          3D

 48 53  0  0  0  0  0  0  0  0999 V2000
    0.3906    2.6682   -0.7331 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3886    1.2248   -1.1516 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6780    0.8899   -2.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0572    0.7510   -1.6017 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6550   -0.5099   -1.8588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1673   -0.5448   -0.5728 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2613   -1.8208    0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1190   -2.3285    0.8951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0662   -1.3139    1.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8372   -0.4653    0.0818 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4373    0.3129    0.0428 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5701   -0.7156   -0.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5298   -0.4427    1.0126 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9089   -0.4758    0.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5098    0.4176   -0.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7994   -0.0483   -0.5539 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9289   -1.1452    0.1331 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8343   -1.4460    0.7708 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1561    0.8407    1.4652 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7853    0.9684    1.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0426    1.5695    2.1522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0465    0.3682   -0.1697 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6097    1.2328    0.8446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0021    1.3374    0.5038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3521    0.3510   -0.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4456    0.1841   -0.9321 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0424    3.2816   -1.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8354    2.7216    0.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6024    3.1279   -0.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3690    1.0734   -1.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6877    1.6994   -2.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3818   -0.0429   -2.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7957    1.5302   -1.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1536   -1.7866    0.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5627   -2.6154   -0.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4304   -2.8244    1.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5842   -3.1423    0.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1336   -1.8947    1.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222   -0.7797    2.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7780   -1.1758   -0.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0471   -0.6228   -1.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123   -1.7438   -0.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3978   -1.1959    1.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0728    1.3227   -0.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5477    0.4470   -1.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7535   -2.3311    1.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5731    0.7871    1.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2571    2.3047    0.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  6  5  1  6
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 22  1  0
 22 23  1  1
 23 24  1  0
 24 25  1  0
 25 26  2  0
 10 11  1  0
 11 12  1  6
 12 13  1  0
 13 19  1  0
 19 20  1  0
 20 21  2  0
 13 14  1  0
 14 18  2  0
 18 17  1  0
 17 16  1  0
 16 15  2  0
 11  2  1  0
 11 20  1  0
 15 14  1  0
 22  4  1  0
 22  6  1  0
 25  6  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  6
  3 31  1  0
  3 32  1  0
  4 33  1  1
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  6
 23 47  1  0
 23 48  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  1
 18 46  1  0
 16 45  1  0
 15 44  1  0
M  END


  Mrv1652304282212222D          

 26 31  0  0  1  0            999 V2000
   -0.1342   -0.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4255   -0.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2055   -1.4762    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2286   -0.7746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0514   -0.7136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3044   -0.1449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9682   -0.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0069   -1.2800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2377   -0.4880    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6671    0.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3948   -0.9403    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5910   -1.7416    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9951   -2.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2030   -2.0814    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4017   -2.2775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3830   -1.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6228   -0.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4473   -0.1192    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7289   -0.8946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0785   -1.4021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7621   -1.8639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9091    0.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6275    1.3399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2780    1.8473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9616    1.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7337    0.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  6  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
  1 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  1  0  0  0
  3 15  1  6  0  0  0
 12 16  1  6  0  0  0
 11 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 11 20  1  0  0  0  0
 20 21  2  0  0  0  0
 18 22  1  1  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 22 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0066201

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1C[C@H]2O[C@@]34CCC[C@@H]([C@@]23COC4=O)[C@@]11C[C@H](OC1=O)C1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H22O6/c1-11-7-15-19-10-24-17(22)20(19,26-15)5-2-3-14(19)18(11)8-13(25-16(18)21)12-4-6-23-9-12/h4,6,9,11,13-15H,2-3,5,7-8,10H2,1H3/t11-,13+,14-,15-,18-,19+,20-/m1/s1

> <INCHI_KEY>
WKSOGGZMMAOJJQ-MCDHERAVSA-N

> <FORMULA>
C20H22O6

> <MOLECULAR_WEIGHT>
358.39

> <EXACT_MASS>
358.141638428

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
36.1430008609748

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1'S,3R,5S,5'S,7'R,9'R,10'R)-5-(furan-3-yl)-7'-methyl-12',14'-dioxaspiro[oxolane-3,6'-tetracyclo[7.4.1.0^{1,10}.0^{5,10}]tetradecane]-2,13'-dione

> <ALOGPS_LOGP>
2.34

> <JCHEM_LOGP>
2.419445386

> <ALOGPS_LOGS>
-3.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8709004481600644

> <JCHEM_POLAR_SURFACE_AREA>
74.97

> <JCHEM_REFRACTIVITY>
87.6291

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1'S,3R,5S,5'S,7'R,9'R,10'R)-5-(furan-3-yl)-7'-methyl-12',14'-dioxaspiro[oxolane-3,6'-tetracyclo[7.4.1.0^{1,10}.0^{5,10}]tetradecane]-2,13'-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      -0.251  -0.165   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.794  -1.829   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.384  -2.755   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.427  -1.446   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.963  -1.332   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       0.568  -0.271   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.807  -0.741   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.879  -2.389   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.310  -0.911   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.245   0.202   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.470  -1.755   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.837  -3.251   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.724  -4.316   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.246  -3.885   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.750  -4.251   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       6.315  -3.682   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.896  -0.275   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.435  -0.222   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.961  -1.670   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       5.746  -2.617   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       7.023  -3.479   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       7.297   1.054   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.771   2.501   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       7.986   3.448   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       9.262   2.586   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.836   1.106   0.000  0.00  0.00           C+0
CONECT    1    2   10                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    8   15                                             
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    3    9   14                                             
CONECT    9    8   10   11                                                  
CONECT   10    9    1                                                       
CONECT   11    9   12   17   20                                             
CONECT   12   11   13   16                                                  
CONECT   13   12   14                                                       
CONECT   14   13    8   15                                                  
CONECT   15   14    3                                                       
CONECT   16   12                                                            
CONECT   17   11   18                                                       
CONECT   18   17   19   22                                                  
CONECT   19   18   20                                                       
CONECT   20   19   11   21                                                  
CONECT   21   20                                                            
CONECT   22   18   23   26                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   22                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   62    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₂O₆

Average Mass

358.3900 Da

Monoisotopic Mass

358.14164 Da

IUPAC Name

(1'S,3R,5S,5'S,7'R,9'R,10'R)-5-(furan-3-yl)-7'-methyl-12',14'-dioxaspiro[oxolane-3,6'-tetracyclo[7.4.1.0^{1,10}.0^{5,10}]tetradecane]-2,13'-dione

Traditional Name

(1'S,3R,5S,5'S,7'R,9'R,10'R)-5-(furan-3-yl)-7'-methyl-12',14'-dioxaspiro[oxolane-3,6'-tetracyclo[7.4.1.0^{1,10}.0^{5,10}]tetradecane]-2,13'-dione

CAS Registry Number

Not Available

SMILES

C[C@@H]1C[C@H]2O[C@@]34CCC[C@@H]([C@@]23COC4=O)[C@@]11C[C@H](OC1=O)C1=COC=C1

InChI Identifier

InChI=1S/C20H22O6/c1-11-7-15-19-10-24-17(22)20(19,26-15)5-2-3-14(19)18(11)8-13(25-16(18)21)12-4-6-23-9-12/h4,6,9,11,13-15H,2-3,5,7-8,10H2,1H3/t11-,13+,14-,15-,18-,19+,20-/m1/s1

InChI Key

WKSOGGZMMAOJJQ-MCDHERAVSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Teucrium divaricatum	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1,4-dioxepanes. These are dioxepanes with the two ring oxygen atoms at position 1 and 4, respectively.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Dioxepanes

Sub Class

1,4-dioxepanes

Direct Parent

1,4-dioxepanes

Alternative Parents

Substituents

1,4-dioxepane
Gamma butyrolactone
Dicarboxylic acid or derivatives
Heteroaromatic compound
Tetrahydrofuran
Furan
Oxetane
Lactone
Carboxylic acid ester
Oxacycle
Ether
Dialkyl ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.34	ALOGPS
logP	2.42	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	74.97 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	87.63 m³·mol⁻¹	ChemAxon
Polarizability	36.14 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

125416193

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 2-Deoxychamaedroxide (NP0066201)

MOL for NP0066201 (2-Deoxychamaedroxide)

3D MOL for NP0066201 (2-Deoxychamaedroxide)

3D SDF for NP0066201 (2-Deoxychamaedroxide)

3D-SDF for NP0066201 (2-Deoxychamaedroxide)

PDB for NP0066201 (2-Deoxychamaedroxide)

3D PDB for NP0066201 (2-Deoxychamaedroxide)

SMILES for NP0066201 (2-Deoxychamaedroxide)

INCHI for NP0066201 (2-Deoxychamaedroxide)

Structure for NP0066201 (2-Deoxychamaedroxide)

3D Structure for NP0066201 (2-Deoxychamaedroxide)