NP-MRD: Showing NP-Card for 10-acetyl-4-ethanimidoyl-7-ethoxy-3,11,13-trihydroxy-2,12-dimethyl-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),3,9,11-tetraen-5-one (NP0215511)

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Record Information

Version

2.0

Created at

2022-09-05 15:09:21 UTC

Updated at

2022-09-05 15:09:21 UTC

NP-MRD ID

NP0215511

Secondary Accession Numbers

None

Natural Product Identification

Common Name

10-acetyl-4-ethanimidoyl-7-ethoxy-3,11,13-trihydroxy-2,12-dimethyl-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),3,9,11-tetraen-5-one

Description

10-Acetyl-4-ethanimidoyl-7-ethoxy-3,11,13-trihydroxy-2,12-dimethyl-8-oxatricyclo[7.4.0.0²,⁷]Trideca-1(13),3,9,11-tetraen-5-one belongs to the class of organic compounds known as acetophenones. These are organic compounds containing the acetophenone structure. 10-acetyl-4-ethanimidoyl-7-ethoxy-3,11,13-trihydroxy-2,12-dimethyl-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),3,9,11-tetraen-5-one is found in Dolichousnea longissima. Based on a literature review very few articles have been published on 10-acetyl-4-ethanimidoyl-7-ethoxy-3,11,13-trihydroxy-2,12-dimethyl-8-oxatricyclo[7.4.0.0²,⁷]Trideca-1(13),3,9,11-tetraen-5-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052217092D          

 28 30  0  0  0  0            999 V2000
    2.3313    3.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1598    2.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7729    1.8326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7674    0.7556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2575   -0.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0645   -0.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0025   -1.5983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6435   -1.1567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0109   -0.5127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243   -1.1567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896   -0.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8995    0.7556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2046    1.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7566    2.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6024    2.1533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339    1.5105    0.0000 O   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  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  8 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 23 27  2  0  0  0  0
 16 27  1  0  0  0  0
 27 28  1  0  0  0  0
  4 28  1  0  0  0  0
M  END

     RDKit          3D

 51 53  0  0  0  0  0  0  0  0999 V2000
    5.3553   -1.9104    1.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6970   -2.6881    1.2162 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4845   -2.6587    0.7987 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7303   -3.9267    0.8713 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8214   -1.4696    0.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5893   -1.4161   -0.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7962   -2.5814   -0.1348 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0181   -0.1502   -0.6954 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2212   -0.0567   -2.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4424   -0.1752   -0.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5382   -0.7715   -0.9780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3580   -1.4965   -2.1386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8119   -0.6286   -0.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9117   -1.3013   -1.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9583    0.0963    0.7421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1915    0.2484    1.3111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8934    0.7017    1.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0437    1.4715    2.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3432    1.6782    3.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0199    1.9837    3.1145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6350    0.5441    0.7971 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6014    1.0454    1.2302 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4419    1.0841    0.0594 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3167    2.2588   -0.6183 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1018    2.6243   -1.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2073    3.9718   -1.8410 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8604    1.0287    0.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5812   -0.2112    0.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7910   -0.2000   -0.1542 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3514   -4.7535    1.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8323   -3.7590    1.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4119   -4.2173   -0.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5468   -3.0437   -0.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8208    0.8350   -2.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3145   -0.1786   -2.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8819   -0.9223   -2.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1629   -1.9199   -2.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9617   -0.9436   -2.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6345   -2.3931   -1.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8804   -1.2875   -0.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0223   -0.1305    0.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8186    0.7016    3.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0240    2.2131    2.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1999    2.2976    4.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2497    1.9182   -1.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6792    2.7121   -0.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6466    4.0313   -2.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2091    4.8145   -1.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1278    3.9164   -2.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4393    1.9201    0.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763    1.0940    1.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 25  1  0
 25 24  1  0
 23 24  1  6
 23 27  1  0
 27 28  1  0
 28 29  2  0
 28  5  1  0
  5  3  1  0
  3  4  1  0
  3  2  2  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 17 21  2  0
 21 22  1  0
  8 23  1  0
 21 10  1  0
 22 23  1  0
 26 47  1  0
 26 48  1  0
 26 49  1  0
 25 45  1  0
 25 46  1  0
 27 50  1  0
 27 51  1  0
  4 30  1  0
  4 31  1  0
  4 32  1  0
  2  1  1  0
  7 33  1  0
  9 34  1  0
  9 35  1  0
  9 36  1  0
 12 37  1  0
 14 38  1  0
 14 39  1  0
 14 40  1  0
 16 41  1  0
 19 42  1  0
 19 43  1  0
 19 44  1  0
M  END


  Mrv1652309052217092D          

 28 30  0  0  0  0            999 V2000
    2.3313    3.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1598    2.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7729    1.8326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7674    0.7556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2575   -0.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0645   -0.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0025   -1.5983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6435   -1.1567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0109   -0.5127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243   -1.1567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896   -0.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8995    0.7556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2046    1.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7566    2.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6024    2.1533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339    1.5105    0.0000 O   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  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  8 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 23 27  2  0  0  0  0
 16 27  1  0  0  0  0
 27 28  1  0  0  0  0
  4 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0215511

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCOC12CC(=O)C(C(C)=N)=C(O)C1(C)C1=C(O)C(C)=C(O)C(C(C)=O)=C1O2

> <INCHI_IDENTIFIER>
InChI=1S/C20H23NO7/c1-6-27-20-7-11(23)12(9(3)21)18(26)19(20,5)14-16(25)8(2)15(24)13(10(4)22)17(14)28-20/h21,24-26H,6-7H2,1-5H3

> <INCHI_KEY>
MTUUDJPMTRXHFA-UHFFFAOYSA-N

> <FORMULA>
C20H23NO7

> <MOLECULAR_WEIGHT>
389.404

> <EXACT_MASS>
389.147452085

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
39.572814903522556

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
10-acetyl-4-ethanimidoyl-7-ethoxy-3,11,13-trihydroxy-2,12-dimethyl-8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(13),3,9,11-tetraen-5-one

> <JCHEM_LOGP>
0.03081395814445018

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.999131134543451

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.11195172647346219

> <JCHEM_PKA_STRONGEST_BASIC>
9.776459033885956

> <JCHEM_POLAR_SURFACE_AREA>
137.14000000000001

> <JCHEM_REFRACTIVITY>
112.38539999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
10-acetyl-4-ethanimidoyl-7-ethoxy-3,11,13-trihydroxy-2,12-dimethyl-8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(13),3,9,11-tetraen-5-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       4.352   5.958   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.032   4.451   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.176   3.421   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       4.856   1.914   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.362   2.235   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.393   1.090   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       8.899   1.410   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       6.917  -0.374   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.947  -1.519   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.454  -1.199   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       7.471  -2.984   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       5.410  -0.695   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.935  -2.159   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.380   0.450   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.754  -0.957   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.840   0.450   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.810  -0.695   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.285  -2.159   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.303  -0.374   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.727  -1.519   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.173   1.090   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.679   1.410   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.858   2.235   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.382   3.699   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.412   4.844   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.124   4.019   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.364   1.914   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       3.610   2.820   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   14   28                                             
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   12                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    8   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12    4   15   16                                             
CONECT   15   14                                                            
CONECT   16   14   17   27                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   27                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   23   16   28                                                  
CONECT   28   27    4                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₃NO₇

Average Mass

389.4040 Da

Monoisotopic Mass

389.14745 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCOC12CC(=O)C(C(C)=N)=C(O)C1(C)C1=C(O)C(C)=C(O)C(C(C)=O)=C1O2

InChI Identifier

InChI=1S/C20H23NO7/c1-6-27-20-7-11(23)12(9(3)21)18(26)19(20,5)14-16(25)8(2)15(24)13(10(4)22)17(14)28-20/h21,24-26H,6-7H2,1-5H3

InChI Key

MTUUDJPMTRXHFA-UHFFFAOYSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Dolichousnea longissima	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acetophenones. These are organic compounds containing the acetophenone structure.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Acetophenones

Direct Parent

Acetophenones

Alternative Parents

Substituents

Coumaran
Acetophenone
Aryl alkyl ketone
Aryl ketone
Ketal
Cyclohexenone
Vinylogous acid
Cyclic ketone
Ketone
Ketimine
Oxacycle
Organoheterocyclic compound
Polyol
Enol
Acetal
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Imine
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

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

162816088

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 10-acetyl-4-ethanimidoyl-7-ethoxy-3,11,13-trihydroxy-2,12-dimethyl-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),3,9,11-tetraen-5-one (NP0215511)

MOL for NP0215511 (10-acetyl-4-ethanimidoyl-7-ethoxy-3,11,13-trihydroxy-2,12-dimethyl-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),3,9,11-tetraen-5-one)

3D MOL for NP0215511 (10-acetyl-4-ethanimidoyl-7-ethoxy-3,11,13-trihydroxy-2,12-dimethyl-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),3,9,11-tetraen-5-one)

3D SDF for NP0215511 (10-acetyl-4-ethanimidoyl-7-ethoxy-3,11,13-trihydroxy-2,12-dimethyl-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),3,9,11-tetraen-5-one)

3D-SDF for NP0215511 (10-acetyl-4-ethanimidoyl-7-ethoxy-3,11,13-trihydroxy-2,12-dimethyl-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),3,9,11-tetraen-5-one)

PDB for NP0215511 (10-acetyl-4-ethanimidoyl-7-ethoxy-3,11,13-trihydroxy-2,12-dimethyl-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),3,9,11-tetraen-5-one)

3D PDB for NP0215511 (10-acetyl-4-ethanimidoyl-7-ethoxy-3,11,13-trihydroxy-2,12-dimethyl-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),3,9,11-tetraen-5-one)

SMILES for NP0215511 (10-acetyl-4-ethanimidoyl-7-ethoxy-3,11,13-trihydroxy-2,12-dimethyl-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),3,9,11-tetraen-5-one)

INCHI for NP0215511 (10-acetyl-4-ethanimidoyl-7-ethoxy-3,11,13-trihydroxy-2,12-dimethyl-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),3,9,11-tetraen-5-one)

Structure for NP0215511 (10-acetyl-4-ethanimidoyl-7-ethoxy-3,11,13-trihydroxy-2,12-dimethyl-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),3,9,11-tetraen-5-one)

3D Structure for NP0215511 (10-acetyl-4-ethanimidoyl-7-ethoxy-3,11,13-trihydroxy-2,12-dimethyl-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),3,9,11-tetraen-5-one)