NP-MRD: Showing NP-Card for (2e)-n-[1-(2-{[(2e)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-ylidene]amino}-3-(4-hydroxy-3-methoxyphenyl)propoxy)-3-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enimidic acid (NP0305812)

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Record Information

Version

2.0

Created at

2022-09-10 21:55:12 UTC

Updated at

2022-09-10 21:55:12 UTC

NP-MRD ID

NP0305812

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2e)-n-[1-(2-{[(2e)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-ylidene]amino}-3-(4-hydroxy-3-methoxyphenyl)propoxy)-3-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enimidic acid

Description

Cherinonaine belongs to the class of organic compounds known as hydroxycinnamic acids and derivatives. Hydroxycinnamic acids and derivatives are compounds containing an cinnamic acid (or a derivative thereof) where the benzene ring is hydroxylated. (2e)-n-[1-(2-{[(2e)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-ylidene]amino}-3-(4-hydroxy-3-methoxyphenyl)propoxy)-3-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enimidic acid is found in Annona cherimola. Based on a literature review very few articles have been published on Cherinonaine.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102223552D          

 53 56  0  0  0  0            999 V2000
    5.7158   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4302   -8.6625    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  2  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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  4  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  2  0  0  0  0
 17 25  1  0  0  0  0
 26 15  1  4  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 36 39  2  0  0  0  0
 31 39  1  0  0  0  0
 11 40  1  0  0  0  0
 40 41  1  0  0  0  0
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 46 47  1  0  0  0  0
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 41 49  1  0  0  0  0
  5 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
  3 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  END

     RDKit          3D

 97100  0  0  0  0  0  0  0  0999 V2000
    9.2812    3.1378    3.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2927    3.5293    1.8725 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2689    3.2659    1.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2791   -0.6228   -1.1389 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.0854   -1.3741    1.5467 C   0  0  1  0  0  0  0  0  0  0  0  0
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  5 50  2  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 52  3  1  0
  3  2  1  0
  2  1  1  0
  3  4  2  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 44 46  1  0
 25 17  1  0
 39 31  1  0
  4  5  1  0
 48 91  1  0
 48 92  1  0
 48 93  1  0
 49 94  1  0
 40 86  1  0
 40 87  1  0
 11 61  1  1
 12 62  1  0
 12 63  1  0
 14 64  1  0
 14 65  1  0
 15 66  1  1
 16 67  1  0
 16 68  1  0
 18 69  1  0
 19 70  1  0
 21 71  1  0
 24 72  1  0
 24 73  1  0
 24 74  1  0
 25 75  1  0
 28 76  1  0
 29 77  1  0
 30 78  1  0
 32 79  1  0
 33 80  1  0
 35 81  1  0
 38 82  1  0
 38 83  1  0
 38 84  1  0
 39 85  1  0
  9 60  1  0
  7 59  1  0
  6 58  1  0
 50 95  1  0
 51 96  1  0
 53 97  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  4 57  1  0
 42 88  1  0
 43 89  1  0
 45 90  1  0
M  END


  Mrv1652309102223552D          

 53 56  0  0  0  0            999 V2000
    5.7158   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    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  2  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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  4  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  2  0  0  0  0
 17 25  1  0  0  0  0
 26 15  1  4  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 36 39  2  0  0  0  0
 31 39  1  0  0  0  0
 11 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 46 49  2  0  0  0  0
 41 49  1  0  0  0  0
  5 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
  3 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0305812

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(CC(COCC(CC2=CC=C(O)C(OC)=C2)N=C(O)\C=C\C2=CC=C(O)C(OC)=C2)N=C(O)\C=C\C2=CC=C(O)C(OC)=C2)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C40H44N2O11/c1-49-35-19-25(5-11-31(35)43)9-15-39(47)41-29(17-27-7-13-33(45)37(21-27)51-3)23-53-24-30(18-28-8-14-34(46)38(22-28)52-4)42-40(48)16-10-26-6-12-32(44)36(20-26)50-2/h5-16,19-22,29-30,43-46H,17-18,23-24H2,1-4H3,(H,41,47)(H,42,48)/b15-9+,16-10+

> <INCHI_KEY>
GGWMKGFGKXXORT-KAVGSWPWSA-N

> <FORMULA>
C40H44N2O11

> <MOLECULAR_WEIGHT>
728.795

> <EXACT_MASS>
728.294510245

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
77.61459032960384

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-N-[1-(2-{[(2E)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-ylidene]amino}-3-(4-hydroxy-3-methoxyphenyl)propoxy)-3-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enimidic acid

> <JCHEM_LOGP>
6.827203661666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
6.1401734712601534

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.49868646688831

> <JCHEM_PKA_STRONGEST_BASIC>
3.7056808583269043

> <JCHEM_POLAR_SURFACE_AREA>
192.24999999999997

> <JCHEM_REFRACTIVITY>
201.52749999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-N-[1-(2-{[(2E)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-ylidene]amino}-3-(4-hydroxy-3-methoxyphenyl)propoxy)-3-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      10.669 -18.480   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       9.336 -17.710   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       9.336 -16.170   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002 -15.400   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002 -13.860   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668 -13.090   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335 -10.780   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.001 -11.550   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0       5.335  -9.240   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       4.001  -8.470   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.334  -8.470   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334  -8.470   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.667  -6.160   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.335  -6.160   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -6.668  -3.850   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0      -2.667  -9.240   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      -2.667 -10.780   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.334 -11.550   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.001 -13.090   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.335 -15.400   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.668 -16.170   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -8.002 -15.400   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -9.336 -16.170   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -9.336 -13.090   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -6.668 -13.090   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.335  -6.160   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       9.336  -3.850   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       8.002  -6.160   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       9.336  -8.470   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       9.336 -13.090   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      10.669 -15.400   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      12.003 -16.170   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   52                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   50                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   40                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   26                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   25                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   22   17                                                       
CONECT   26   15   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   39                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   39                                                  
CONECT   37   36   38                                                       
CONECT   38   37                                                            
CONECT   39   36   31                                                       
CONECT   40   11   41                                                       
CONECT   41   40   42   49                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   49                                                  
CONECT   47   46   48                                                       
CONECT   48   47                                                            
CONECT   49   46   41                                                       
CONECT   50    5   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51    3   53                                                  
CONECT   53   52                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  112    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₄₄N₂O₁₁

Average Mass

728.7950 Da

Monoisotopic Mass

728.29451 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=CC(CC(COCC(CC2=CC=C(O)C(OC)=C2)N=C(O)\C=C\C2=CC=C(O)C(OC)=C2)N=C(O)\C=C\C2=CC=C(O)C(OC)=C2)=CC=C1O

InChI Identifier

InChI=1S/C40H44N2O11/c1-49-35-19-25(5-11-31(35)43)9-15-39(47)41-29(17-27-7-13-33(45)37(21-27)51-3)23-53-24-30(18-28-8-14-34(46)38(22-28)52-4)42-40(48)16-10-26-6-12-32(44)36(20-26)50-2/h5-16,19-22,29-30,43-46H,17-18,23-24H2,1-4H3,(H,41,47)(H,42,48)/b15-9+,16-10+

InChI Key

GGWMKGFGKXXORT-KAVGSWPWSA-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
Annona cherimola	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxycinnamic acids and derivatives. Hydroxycinnamic acids and derivatives are compounds containing an cinnamic acid (or a derivative thereof) where the benzene ring is hydroxylated.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Hydroxycinnamic acids and derivatives

Alternative Parents

Substituents

Cinnamic acid amide
Hydroxycinnamic acid or derivatives
Amphetamine or derivatives
Methoxyphenol
Phenoxy compound
Anisole
Methoxybenzene
Styrene
Phenol ether
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Carboxamide group
Secondary carboxylic acid amide
Ether
Dialkyl ether
Carboxylic acid derivative
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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

C00027322

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

101932855

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2e)-n-[1-(2-{[(2e)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-ylidene]amino}-3-(4-hydroxy-3-methoxyphenyl)propoxy)-3-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enimidic acid (NP0305812)

MOL for NP0305812 ((2e)-n-[1-(2-{[(2e)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-ylidene]amino}-3-(4-hydroxy-3-methoxyphenyl)propoxy)-3-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enimidic acid)

3D MOL for NP0305812 ((2e)-n-[1-(2-{[(2e)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-ylidene]amino}-3-(4-hydroxy-3-methoxyphenyl)propoxy)-3-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enimidic acid)

3D SDF for NP0305812 ((2e)-n-[1-(2-{[(2e)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-ylidene]amino}-3-(4-hydroxy-3-methoxyphenyl)propoxy)-3-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enimidic acid)

3D-SDF for NP0305812 ((2e)-n-[1-(2-{[(2e)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-ylidene]amino}-3-(4-hydroxy-3-methoxyphenyl)propoxy)-3-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enimidic acid)

PDB for NP0305812 ((2e)-n-[1-(2-{[(2e)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-ylidene]amino}-3-(4-hydroxy-3-methoxyphenyl)propoxy)-3-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enimidic acid)

3D PDB for NP0305812 ((2e)-n-[1-(2-{[(2e)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-ylidene]amino}-3-(4-hydroxy-3-methoxyphenyl)propoxy)-3-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enimidic acid)

SMILES for NP0305812 ((2e)-n-[1-(2-{[(2e)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-ylidene]amino}-3-(4-hydroxy-3-methoxyphenyl)propoxy)-3-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enimidic acid)

INCHI for NP0305812 ((2e)-n-[1-(2-{[(2e)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-ylidene]amino}-3-(4-hydroxy-3-methoxyphenyl)propoxy)-3-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enimidic acid)

Structure for NP0305812 ((2e)-n-[1-(2-{[(2e)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-ylidene]amino}-3-(4-hydroxy-3-methoxyphenyl)propoxy)-3-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enimidic acid)

3D Structure for NP0305812 ((2e)-n-[1-(2-{[(2e)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-ylidene]amino}-3-(4-hydroxy-3-methoxyphenyl)propoxy)-3-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enimidic acid)