NP-MRD: Showing NP-Card for Methyldavallialactone (NP0006223)

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Record Information

Version

2.0

Created at

2020-12-09 03:15:12 UTC

Updated at

2021-07-15 16:54:10 UTC

NP-MRD ID

NP0006223

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Methyldavallialactone

Provided By

NPAtlas

Description

Methyldavallialactone is found in Hymenochaete xerantica, Inonotus and Tropicoporus linteus. Based on a literature review very few articles have been published on (2'S,3'R)-2'-(3,4-dihydroxyphenyl)-4-hydroxy-6-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6'-methyl-3',4'-dihydro-2H,2'H-[3,3'-bipyran]-2,4'-dione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118263D          

 57 60  0  0  0  0            999 V2000
    6.5269    3.5934   -0.9803 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1921    2.5830   -1.6631 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7381    1.3095   -1.9223 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4705    0.9348   -1.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9322   -0.3132   -1.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6127   -0.7297   -1.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8389    0.0887   -0.5857 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5164   -0.2753   -0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9718   -1.5085   -0.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3095   -1.8406    0.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7462   -3.1227   -0.1233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0490   -0.8943    0.8296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3733   -1.2969    1.3055 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1572   -2.3745    2.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0206   -2.7752    2.6698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3459   -2.9581    2.9212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4157   -2.1796    2.9912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6728   -2.7280    3.5968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3557   -0.9149    2.5195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2577   -0.2799    1.8740 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -5.5511    2.2950    0.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5789    3.1031    0.7319 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7383   -1.2081   -2.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9857   -0.9016   -2.8491 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7295    0.7247   -3.0555 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2161    4.3967   -0.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9036    1.6803   -0.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3095   -1.7468   -1.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
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  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  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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  5 32  2  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306242118263D          

 57 60  0  0  0  0            999 V2000
    6.5269    3.5934   -0.9803 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1921    2.5830   -1.6631 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7383   -1.2081   -2.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9857   -0.9016   -2.8491 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4677    0.3721   -2.6033 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7295    0.7247   -3.0555 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2161    4.3967   -0.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7216    3.9952   -1.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0122    3.1496   -0.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9036    1.6803   -0.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3095   -1.7468   -1.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1608    1.0920   -0.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5318   -2.2840   -0.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6161   -3.5324    0.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9001   -1.7950    0.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3780   -3.9747    3.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8203   -3.7660    3.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5058   -2.1252    3.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6584   -2.6184    4.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8098    0.3121    2.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6943    0.0091   -0.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7622    1.5032   -2.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4709    3.7646   -1.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0989    3.7507    0.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2592    1.4233    2.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3344   -2.2063   -2.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6094   -1.6001   -3.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2886    0.0505   -3.5613 H   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  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  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
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 12 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
  5 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  3  1  0  0  0  0
 31  8  1  0  0  0  0
 20 13  1  0  0  0  0
 28 21  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  4 39  1  0  0  0  0
  6 40  1  0  0  0  0
  7 41  1  0  0  0  0
  9 42  1  0  0  0  0
 11 43  1  0  0  0  0
 13 44  1  6  0  0  0
 16 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 20 49  1  1  0  0  0
 22 50  1  0  0  0  0
 23 51  1  0  0  0  0
 25 52  1  0  0  0  0
 27 53  1  0  0  0  0
 28 54  1  0  0  0  0
 32 55  1  0  0  0  0
 33 56  1  0  0  0  0
 35 57  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0006223

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1O[H])[C@@]1([H])OC(=C([H])C(=O)[C@]1([H])C1=C(O[H])C([H])=C(OC1=O)C(\[H])=C(/[H])C1=C([H])C([H])=C(O[H])C(OC([H])([H])[H])=C1[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H22O9/c1-13-9-20(30)23(25(34-13)15-5-8-17(27)19(29)11-15)24-21(31)12-16(35-26(24)32)6-3-14-4-7-18(28)22(10-14)33-2/h3-12,23,25,27-29,31H,1-2H3/b6-3+/t23-,25-/m1/s1

> <INCHI_KEY>
LDTVSIZNVSZWDV-DSJLGJJVSA-N

> <FORMULA>
C26H22O9

> <MOLECULAR_WEIGHT>
478.453

> <EXACT_MASS>
478.126382288

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
48.53768140340236

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2'S,3'R)-2'-(3,4-dihydroxyphenyl)-4-hydroxy-6-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6'-methyl-3',4'-dihydro-2H,2'H-[3,3'-bipyran]-2,4'-dione

> <ALOGPS_LOGP>
3.32

> <JCHEM_LOGP>
3.2238778466666664

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.139994729146167

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.769179840885052

> <JCHEM_PKA_STRONGEST_BASIC>
-4.540951965237865

> <JCHEM_POLAR_SURFACE_AREA>
142.75

> <JCHEM_REFRACTIVITY>
130.1364

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.24e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2'S,3'R)-2'-(3,4-dihydroxyphenyl)-4-hydroxy-6-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6'-methyl-2',3'-dihydro-[3,3'-bipyran]-2,4'-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 57 60  0  0  0  0  0  0  0  0999 V2000
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   -2.3733   -1.2969    1.3055 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.0206   -2.7752    2.6698 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4157   -2.1796    2.9912 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3557   -0.9149    2.5195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2577   -0.2799    1.8740 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9009    0.6162    0.8659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4994    0.6551   -0.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0920    1.4861   -1.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1417    2.3244   -0.9926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7154    3.1529   -1.9770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5511    2.2950    0.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5789    3.1031    0.7319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9384    1.4560    1.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4368    0.3170    0.9916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0359    1.2157    1.5919 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7596    0.5949    0.5471 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7383   -1.2081   -2.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9857   -0.9016   -2.8491 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4677    0.3721   -2.6033 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7295    0.7247   -3.0555 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2161    4.3967   -0.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7216    3.9952   -1.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0122    3.1496   -0.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9036    1.6803   -0.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3095   -1.7468   -1.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1608    1.0920   -0.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5318   -2.2840   -0.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6161   -3.5324    0.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9001   -1.7950    0.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3780   -3.9747    3.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8203   -3.7660    3.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5058   -2.1252    3.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6584   -2.6184    4.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8098    0.3121    2.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6943    0.0091   -0.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7622    1.5032   -2.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4709    3.7646   -1.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0989    3.7507    0.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2592    1.4233    2.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3344   -2.2063   -2.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6094   -1.6001   -3.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2886    0.0505   -3.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  2  0
 12 29  1  0
 29 30  2  0
 29 31  1  0
  5 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34  3  1  0
 31  8  1  0
 20 13  1  0
 28 21  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  4 39  1  0
  6 40  1  0
  7 41  1  0
  9 42  1  0
 11 43  1  0
 13 44  1  6
 16 45  1  0
 18 46  1  0
 18 47  1  0
 18 48  1  0
 20 49  1  1
 22 50  1  0
 23 51  1  0
 25 52  1  0
 27 53  1  0
 28 54  1  0
 32 55  1  0
 33 56  1  0
 35 57  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       6.527   3.593  -0.980  0.00  0.00           C+0
HETATM    2  O   UNK     0       7.192   2.583  -1.663  0.00  0.00           O+0
HETATM    3  C   UNK     0       6.738   1.310  -1.922  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.471   0.935  -1.476  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.932  -0.313  -1.686  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.613  -0.730  -1.236  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.839   0.089  -0.586  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.516  -0.275  -0.115  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.972  -1.508  -0.317  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.310  -1.841   0.147  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.746  -3.123  -0.123  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.049  -0.894   0.830  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.373  -1.297   1.306  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.157  -2.374   2.326  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.021  -2.775   2.670  0.00  0.00           O+0
HETATM   16  C   UNK     0      -3.346  -2.958   2.921  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.416  -2.180   2.991  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.673  -2.728   3.597  0.00  0.00           C+0
HETATM   19  O   UNK     0      -4.356  -0.915   2.519  0.00  0.00           O+0
HETATM   20  C   UNK     0      -3.258  -0.280   1.874  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.901   0.616   0.866  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.499   0.655  -0.445  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.092   1.486  -1.382  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.142   2.324  -0.993  0.00  0.00           C+0
HETATM   25  O   UNK     0      -5.715   3.153  -1.977  0.00  0.00           O+0
HETATM   26  C   UNK     0      -5.551   2.295   0.310  0.00  0.00           C+0
HETATM   27  O   UNK     0      -6.579   3.103   0.732  0.00  0.00           O+0
HETATM   28  C   UNK     0      -4.938   1.456   1.214  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.437   0.317   0.992  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.036   1.216   1.592  0.00  0.00           O+0
HETATM   31  O   UNK     0       0.760   0.595   0.547  0.00  0.00           O+0
HETATM   32  C   UNK     0       5.738  -1.208  -2.387  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.986  -0.902  -2.849  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.468   0.372  -2.603  0.00  0.00           C+0
HETATM   35  O   UNK     0       8.729   0.725  -3.055  0.00  0.00           O+0
HETATM   36  H   UNK     0       7.216   4.397  -0.643  0.00  0.00           H+0
HETATM   37  H   UNK     0       5.722   3.995  -1.641  0.00  0.00           H+0
HETATM   38  H   UNK     0       6.012   3.150  -0.097  0.00  0.00           H+0
HETATM   39  H   UNK     0       4.904   1.680  -0.941  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.309  -1.747  -1.466  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.161   1.092  -0.368  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.532  -2.284  -0.855  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.616  -3.532   0.116  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.900  -1.795   0.463  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.378  -3.975   3.296  0.00  0.00           H+0
HETATM   46  H   UNK     0      -5.820  -3.766   3.290  0.00  0.00           H+0
HETATM   47  H   UNK     0      -6.506  -2.125   3.182  0.00  0.00           H+0
HETATM   48  H   UNK     0      -5.658  -2.618   4.701  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.810   0.312   2.720  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.694   0.009  -0.757  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.762   1.503  -2.412  0.00  0.00           H+0
HETATM   52  H   UNK     0      -6.471   3.765  -1.726  0.00  0.00           H+0
HETATM   53  H   UNK     0      -7.099   3.751   0.173  0.00  0.00           H+0
HETATM   54  H   UNK     0      -5.259   1.423   2.267  0.00  0.00           H+0
HETATM   55  H   UNK     0       5.334  -2.206  -2.567  0.00  0.00           H+0
HETATM   56  H   UNK     0       7.609  -1.600  -3.393  0.00  0.00           H+0
HETATM   57  H   UNK     0       9.289   0.051  -3.561  0.00  0.00           H+0
CONECT    1    2   36   37   38                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   34                                                  
CONECT    4    3    5   39                                                  
CONECT    5    4    6   32                                                  
CONECT    6    5    7   40                                                  
CONECT    7    6    8   41                                                  
CONECT    8    7    9   31                                                  
CONECT    9    8   10   42                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10   43                                                       
CONECT   12   10   13   29                                                  
CONECT   13   12   14   20   44                                             
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   45                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17   46   47   48                                             
CONECT   19   17   20                                                       
CONECT   20   19   21   13   49                                             
CONECT   21   20   22   28                                                  
CONECT   22   21   23   50                                                  
CONECT   23   22   24   51                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24   52                                                       
CONECT   26   24   27   28                                                  
CONECT   27   26   53                                                       
CONECT   28   26   21   54                                                  
CONECT   29   12   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29    8                                                       
CONECT   32    5   33   55                                                  
CONECT   33   32   34   56                                                  
CONECT   34   33   35    3                                                  
CONECT   35   34   57                                                       
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    4                                                            
CONECT   40    6                                                            
CONECT   41    7                                                            
CONECT   42    9                                                            
CONECT   43   11                                                            
CONECT   44   13                                                            
CONECT   45   16                                                            
CONECT   46   18                                                            
CONECT   47   18                                                            
CONECT   48   18                                                            
CONECT   49   20                                                            
CONECT   50   22                                                            
CONECT   51   23                                                            
CONECT   52   25                                                            
CONECT   53   27                                                            
CONECT   54   28                                                            
CONECT   55   32                                                            
CONECT   56   33                                                            
CONECT   57   35                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  120    0
END

RDKit          3D

57 60  0  0  0  0  0  0  0  0999 V2000
    6.5269    3.5934   -0.9803 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1921    2.5830   -1.6631 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7381    1.3095   -1.9223 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4705    0.9348   -1.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9322   -0.3132   -1.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6127   -0.7297   -1.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8389    0.0887   -0.5857 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5164   -0.2753   -0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9718   -1.5085   -0.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3095   -1.8406    0.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7462   -3.1227   -0.1233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0490   -0.8943    0.8296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3733   -1.2969    1.3055 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1572   -2.3745    2.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0206   -2.7752    2.6698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3459   -2.9581    2.9212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4157   -2.1796    2.9912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6728   -2.7280    3.5968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3557   -0.9149    2.5195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2577   -0.2799    1.8740 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9009    0.6162    0.8659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4994    0.6551   -0.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0920    1.4861   -1.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1417    2.3244   -0.9926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7154    3.1529   -1.9770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5511    2.2950    0.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5789    3.1031    0.7319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9384    1.4560    1.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4368    0.3170    0.9916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0359    1.2157    1.5919 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7596    0.5949    0.5471 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7383   -1.2081   -2.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9857   -0.9016   -2.8491 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4677    0.3721   -2.6033 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7295    0.7247   -3.0555 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2161    4.3967   -0.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7216    3.9952   -1.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0122    3.1496   -0.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9036    1.6803   -0.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3095   -1.7468   -1.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1608    1.0920   -0.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5318   -2.2840   -0.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6161   -3.5324    0.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9001   -1.7950    0.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3780   -3.9747    3.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8203   -3.7660    3.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5058   -2.1252    3.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6584   -2.6184    4.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8098    0.3121    2.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6943    0.0091   -0.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7622    1.5032   -2.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4709    3.7646   -1.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0989    3.7507    0.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2592    1.4233    2.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3344   -2.2063   -2.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6094   -1.6001   -3.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2886    0.0505   -3.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  2  0
 12 29  1  0
 29 30  2  0
 29 31  1  0
  5 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34  3  1  0
 31  8  1  0
 20 13  1  0
 28 21  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  4 39  1  0
  6 40  1  0
  7 41  1  0
  9 42  1  0
 11 43  1  0
 13 44  1  6
 16 45  1  0
 18 46  1  0
 18 47  1  0
 18 48  1  0
 20 49  1  1
 22 50  1  0
 23 51  1  0
 25 52  1  0
 27 53  1  0
 28 54  1  0
 32 55  1  0
 33 56  1  0
 35 57  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₆H₂₂O₉

Average Mass

478.4530 Da

Monoisotopic Mass

478.12638 Da

IUPAC Name

(2'S,3'R)-2'-(3,4-dihydroxyphenyl)-4-hydroxy-6-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6'-methyl-3',4'-dihydro-2H,2'H-[3,3'-bipyran]-2,4'-dione

Traditional Name

(2'S,3'R)-2'-(3,4-dihydroxyphenyl)-4-hydroxy-6-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6'-methyl-2',3'-dihydro-[3,3'-bipyran]-2,4'-dione

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=CC(\C=C\C2=CC(O)=C([C@@H]3[C@H](OC(C)=CC3=O)C3=CC(O)=C(O)C=C3)C(=O)O2)=C1

InChI Identifier

InChI=1S/C26H22O9/c1-13-9-20(30)23(25(34-13)15-5-8-17(27)19(29)11-15)24-21(31)12-16(35-26(24)32)6-3-14-4-7-18(28)22(10-14)33-2/h3-12,23,25,27-29,31H,1-2H3/b6-3+/t23-,25-/m1/s1

InChI Key

LDTVSIZNVSZWDV-DSJLGJJVSA-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
Hymenochaete xerantica	LOTUS Database	35616633
Inonotus	NPAtlas	16488146
Tropicoporus linteus	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

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	3.32	ALOGPS
logP	3.22	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	6.77	ChemAxon
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	142.75 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	130.14 m³·mol⁻¹	ChemAxon
Polarizability	48.54 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA019250

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

23269610

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

54726724

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Methyldavallialactone (NP0006223)

MOL for NP0006223 (Methyldavallialactone)

3D MOL for NP0006223 (Methyldavallialactone)

3D SDF for NP0006223 (Methyldavallialactone)

3D-SDF for NP0006223 (Methyldavallialactone)

PDB for NP0006223 (Methyldavallialactone)

3D PDB for NP0006223 (Methyldavallialactone)

SMILES for NP0006223 (Methyldavallialactone)

INCHI for NP0006223 (Methyldavallialactone)

Structure for NP0006223 (Methyldavallialactone)

3D Structure for NP0006223 (Methyldavallialactone)