NP-MRD: Showing NP-Card for (7S,8R)-dihydrodehydrodiconiferyl alcohol 9-O-beta-D-apiofuranosyl-(1-6)-+ (NP0033733)

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Record Information

Version

2.0

Created at

2021-06-20 17:40:07 UTC

Updated at

2021-06-30 00:03:42 UTC

NP-MRD ID

NP0033733

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(7S,8R)-dihydrodehydrodiconiferyl alcohol 9-O-beta-D-apiofuranosyl-(1-6)-+

Provided By

JEOL Database JEOL Logo

Description

(7S,8R)-dihydrodehydrodiconiferyl alcohol 9-O-beta-D-apiofuranosyl-(1-6)-+ is found in Neoalsomitra integrifoliola. (7S,8R)-dihydrodehydrodiconiferyl alcohol 9-O-beta-D-apiofuranosyl-(1-6)-+ was first documented in 2008 (Su, D., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202119403D          

 88 92  0  0  0  0            999 V2000
   -5.4820    2.8206    4.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5274    3.7991    4.5731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5899    4.1568    3.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4227    3.5823    2.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4145    4.0441    1.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2234    3.3810    0.1569 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9135    4.3722   -0.8610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1745    3.6599   -1.7815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9123    4.0725   -3.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4354    5.2745   -3.4563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1305    5.7298   -4.7667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1513    3.2125   -3.8793 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3477    1.9802   -3.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1282    1.0849   -4.3272 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1468    0.1342   -3.6935 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3129    0.8594   -3.0331 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1063   -0.0845   -2.3224 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574    1.6048   -2.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6951    2.4579   -1.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0746    2.3536    0.1637 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4627    0.9662    0.6675 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6291    0.4853   -0.0028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8871   -0.8934    0.2871 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8806   -1.7191   -0.2926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0910   -3.1179   -0.0295 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9246   -3.9205   -0.6325 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3031   -3.6169    0.0477 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0891   -2.6429   -0.6476 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6960   -3.2728   -1.7880 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0712   -3.5608   -1.4759 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2604   -3.2935    0.0128 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9149   -4.4666    0.7824 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7004   -2.9328    0.3665 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7662   -2.5632    1.7465 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2328   -2.1942    0.2775 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7263   -0.8972   -0.0874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4319   -3.5777   -0.6233 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7034   -4.9397   -0.2884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5688   -2.7005   -0.0935 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7888   -3.0660   -0.7573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2597   -1.2250   -0.3217 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3012   -0.4301    0.2675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5750    5.0894    1.9261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7342    5.6639    3.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8669    5.7714    5.2592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0579    3.1567    3.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1813    2.6825    5.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9996    1.8568    3.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0629    2.7718    2.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9453    1.3395   -3.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5556   -0.3753   -1.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4128    0.6675   -1.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2203    2.7177    0.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6767    1.0100    1.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6261    0.2736    0.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9097   -1.0202    1.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0758   -3.2684    1.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0962   -4.9921   -0.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8309   -3.7370   -1.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4858   -1.7953   -0.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2736   -4.6012   -1.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6848   -2.9033   -2.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9846   -4.6905    0.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3708   -3.7867    0.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0782   -2.0945   -0.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4424   -3.3479    2.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9011   -2.1592    1.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3404   -0.6447    0.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4048   -3.5115   -1.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6308   -5.0931   -0.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7413   -2.8999    0.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4326   -2.3693   -0.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0399    0.4958    0.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7940    5.4645    1.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0871    6.4741    3.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6231    5.3117    5.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
 43 44  2  0  0  0  0
 41 39  1  0  0  0  0
 20  6  1  0  0  0  0
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  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  7  8  1  0  0  0  0
  9 12  2  0  0  0  0
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  6  5  1  0  0  0  0
 13 18  2  0  0  0  0
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M  END

     RDKit          3D

 88 92  0  0  0  0  0  0  0  0999 V2000
   -5.4820    2.8206    4.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5274    3.7991    4.5731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5899    4.1568    3.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4227    3.5823    2.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2234    3.3810    0.1569 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.4128    0.6675   -1.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0758   -3.2684    1.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2736   -4.6012   -1.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9846   -4.6905    0.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3708   -3.7867    0.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0782   -2.0945   -0.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
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 34 77  1  0
M  END


  Mrv1652306202119403D          

 88 92  0  0  0  0            999 V2000
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   -4.5274    3.7991    4.5731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5899    4.1568    3.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4227    3.5823    2.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4145    4.0441    1.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1745    3.6599   -1.7815 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4354    5.2745   -3.4563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1305    5.7298   -4.7667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1513    3.2125   -3.8793 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3477    1.9802   -3.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1282    1.0849   -4.3272 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1468    0.1342   -3.6935 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3129    0.8594   -3.0331 C   0  0  2  0  0  0  0  0  0  0  0  0
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  3  2  1  0  0  0  0
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  2  1  1  0  0  0  0
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 34 77  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0033733

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(OC([H])([H])[H])C([H])=C(C([H])=C1[H])[C@@]1([H])OC2=C(C([H])=C(C([H])=C2OC([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])O[H])[C@]1([H])C([H])([H])O[C@]1([H])O[C@]([H])(C([H])([H])O[C@]2([H])OC([H])([H])[C@@](O[H])(C([H])([H])O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H42O15/c1-40-20-10-16(5-6-19(20)34)26-18(17-8-15(4-3-7-32)9-21(41-2)27(17)46-26)11-42-29-25(37)24(36)23(35)22(45-29)12-43-30-28(38)31(39,13-33)14-44-30/h5-6,8-10,18,22-26,28-30,32-39H,3-4,7,11-14H2,1-2H3/t18-,22+,23+,24-,25+,26+,28-,29+,30+,31-/m0/s1

> <INCHI_KEY>
LSDNKHHWXXGUFE-QIWZJESRSA-N

> <FORMULA>
C31H42O15

> <MOLECULAR_WEIGHT>
654.662

> <EXACT_MASS>
654.252370652

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
67.05739382049376

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4S,5R,6R)-2-({[(2R,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-{[(2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]methoxy}oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.11

> <JCHEM_LOGP>
-1.0908082753333346

> <ALOGPS_LOGS>
-3.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.710333067427566

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.903069119533866

> <JCHEM_PKA_STRONGEST_BASIC>
-2.377416082336521

> <JCHEM_POLAR_SURFACE_AREA>
226.45

> <JCHEM_REFRACTIVITY>
156.5778

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.43e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4S,5R,6R)-2-({[(2R,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-{[(2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]methoxy}oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 88 92  0  0  0  0  0  0  0  0999 V2000
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M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -5.482   2.821   4.178  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.527   3.799   4.573  0.00  0.00           O+0
HETATM    3  C   UNK     0      -3.590   4.157   3.638  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.423   3.582   2.377  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.414   4.044   1.508  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.223   3.381   0.157  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.914   4.372  -0.861  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.175   3.660  -1.782  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.912   4.072  -3.078  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.435   5.274  -3.456  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.131   5.730  -4.767  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.151   3.212  -3.879  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.348   1.980  -3.385  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.128   1.085  -4.327  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.147   0.134  -3.693  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.313   0.859  -3.033  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.106  -0.085  -2.322  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.057   1.605  -2.064  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.695   2.458  -1.276  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.075   2.354   0.164  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.463   0.966   0.668  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.629   0.485  -0.003  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.887  -0.893   0.287  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.881  -1.719  -0.293  0.00  0.00           O+0
HETATM   25  C   UNK     0      -2.091  -3.118  -0.030  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.925  -3.921  -0.633  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.303  -3.617   0.048  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.089  -2.643  -0.648  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.696  -3.273  -1.788  0.00  0.00           O+0
HETATM   30  C   UNK     0       3.071  -3.561  -1.476  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.260  -3.293   0.013  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.915  -4.467   0.782  0.00  0.00           O+0
HETATM   33  C   UNK     0       4.700  -2.933   0.367  0.00  0.00           C+0
HETATM   34  O   UNK     0       4.766  -2.563   1.746  0.00  0.00           O+0
HETATM   35  C   UNK     0       2.233  -2.194   0.278  0.00  0.00           C+0
HETATM   36  O   UNK     0       2.726  -0.897  -0.087  0.00  0.00           O+0
HETATM   37  C   UNK     0      -3.432  -3.578  -0.623  0.00  0.00           C+0
HETATM   38  O   UNK     0      -3.703  -4.940  -0.288  0.00  0.00           O+0
HETATM   39  C   UNK     0      -4.569  -2.700  -0.094  0.00  0.00           C+0
HETATM   40  O   UNK     0      -5.789  -3.066  -0.757  0.00  0.00           O+0
HETATM   41  C   UNK     0      -4.260  -1.225  -0.322  0.00  0.00           C+0
HETATM   42  O   UNK     0      -5.301  -0.430   0.268  0.00  0.00           O+0
HETATM   43  C   UNK     0      -1.575   5.089   1.926  0.00  0.00           C+0
HETATM   44  C   UNK     0      -1.734   5.664   3.186  0.00  0.00           C+0
HETATM   45  C   UNK     0      -2.733   5.192   4.026  0.00  0.00           C+0
HETATM   46  O   UNK     0      -2.867   5.771   5.259  0.00  0.00           O+0
HETATM   47  H   UNK     0      -6.058   3.157   3.310  0.00  0.00           H+0
HETATM   48  H   UNK     0      -6.181   2.683   5.008  0.00  0.00           H+0
HETATM   49  H   UNK     0      -5.000   1.857   3.985  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.063   2.772   2.044  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.177   2.931  -0.154  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.051   5.853  -4.902  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.551   5.060  -5.524  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.596   6.712  -4.897  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.070   3.474  -4.910  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.655   1.708  -5.061  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.397   0.487  -4.886  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.665  -0.544  -2.981  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.550  -0.524  -4.474  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.986   1.626  -2.325  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.945   1.339  -3.786  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.556  -0.375  -1.565  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.413   0.668  -1.650  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.220   2.718   0.751  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.677   1.010   1.742  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.626   0.274   0.519  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.910  -1.020   1.378  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.076  -3.268   1.058  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.096  -4.992  -0.489  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.831  -3.737  -1.710  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.486  -1.795  -0.984  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.274  -4.601  -1.748  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.685  -2.903  -2.100  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.985  -4.691   0.564  0.00  0.00           H+0
HETATM   75  H   UNK     0       5.371  -3.787   0.221  0.00  0.00           H+0
HETATM   76  H   UNK     0       5.078  -2.095  -0.226  0.00  0.00           H+0
HETATM   77  H   UNK     0       4.442  -3.348   2.233  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.901  -2.159   1.321  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.340  -0.645   0.636  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.405  -3.511  -1.718  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.631  -5.093  -0.564  0.00  0.00           H+0
HETATM   82  H   UNK     0      -4.741  -2.900   0.972  0.00  0.00           H+0
HETATM   83  H   UNK     0      -6.433  -2.369  -0.516  0.00  0.00           H+0
HETATM   84  H   UNK     0      -4.270  -1.004  -1.397  0.00  0.00           H+0
HETATM   85  H   UNK     0      -5.040   0.496   0.092  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.794   5.465   1.266  0.00  0.00           H+0
HETATM   87  H   UNK     0      -1.087   6.474   3.508  0.00  0.00           H+0
HETATM   88  H   UNK     0      -3.623   5.312   5.672  0.00  0.00           H+0
CONECT    1    2   47   48   49                                             
CONECT    2    3    1                                                       
CONECT    3   45    4    2                                                  
CONECT    4    3    5   50                                                  
CONECT    5    6    4   43                                                  
CONECT    6   20    7    5   51                                             
CONECT    7    6    8                                                       
CONECT    8   19    9    7                                                  
CONECT    9    8   12   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   52   53   54                                             
CONECT   12    9   13   55                                                  
CONECT   13   12   18   14                                                  
CONECT   14   13   15   56   57                                             
CONECT   15   14   16   58   59                                             
CONECT   16   15   17   60   61                                             
CONECT   17   16   62                                                       
CONECT   18   13   19   63                                                  
CONECT   19    8   18   20                                                  
CONECT   20    6   21   19   64                                             
CONECT   21   20   22   65   66                                             
CONECT   22   21   23                                                       
CONECT   23   24   22   41   67                                             
CONECT   24   25   23                                                       
CONECT   25   37   24   26   68                                             
CONECT   26   25   27   69   70                                             
CONECT   27   28   26                                                       
CONECT   28   35   29   27   71                                             
CONECT   29   28   30                                                       
CONECT   30   29   31   72   73                                             
CONECT   31   35   30   32   33                                             
CONECT   32   31   74                                                       
CONECT   33   31   34   75   76                                             
CONECT   34   33   77                                                       
CONECT   35   31   28   36   78                                             
CONECT   36   35   79                                                       
CONECT   37   39   25   38   80                                             
CONECT   38   37   81                                                       
CONECT   39   41   37   40   82                                             
CONECT   40   39   83                                                       
CONECT   41   39   42   23   84                                             
CONECT   42   41   85                                                       
CONECT   43   44    5   86                                                  
CONECT   44   43   45   87                                                  
CONECT   45   44    3   46                                                  
CONECT   46   45   88                                                       
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    4                                                            
CONECT   51    6                                                            
CONECT   52   11                                                            
CONECT   53   11                                                            
CONECT   54   11                                                            
CONECT   55   12                                                            
CONECT   56   14                                                            
CONECT   57   14                                                            
CONECT   58   15                                                            
CONECT   59   15                                                            
CONECT   60   16                                                            
CONECT   61   16                                                            
CONECT   62   17                                                            
CONECT   63   18                                                            
CONECT   64   20                                                            
CONECT   65   21                                                            
CONECT   66   21                                                            
CONECT   67   23                                                            
CONECT   68   25                                                            
CONECT   69   26                                                            
CONECT   70   26                                                            
CONECT   71   28                                                            
CONECT   72   30                                                            
CONECT   73   30                                                            
CONECT   74   32                                                            
CONECT   75   33                                                            
CONECT   76   33                                                            
CONECT   77   34                                                            
CONECT   78   35                                                            
CONECT   79   36                                                            
CONECT   80   37                                                            
CONECT   81   38                                                            
CONECT   82   39                                                            
CONECT   83   40                                                            
CONECT   84   41                                                            
CONECT   85   42                                                            
CONECT   86   43                                                            
CONECT   87   44                                                            
CONECT   88   46                                                            
MASTER        0    0    0    0    0    0    0    0   88    0  184    0
END

RDKit          3D

88 92  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₄₂O₁₅

Average Mass

654.6620 Da

Monoisotopic Mass

654.25237 Da

IUPAC Name

(2R,3S,4S,5R,6R)-2-({[(2R,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-{[(2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]methoxy}oxane-3,4,5-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC1=C(OC([H])([H])[H])C([H])=C(C([H])=C1[H])[C@@]1([H])OC2=C(C([H])=C(C([H])=C2OC([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])O[H])[C@]1([H])C([H])([H])O[C@]1([H])O[C@]([H])(C([H])([H])O[C@]2([H])OC([H])([H])[C@@](O[H])(C([H])([H])O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H]

InChI Identifier

InChI=1S/C31H42O15/c1-40-20-10-16(5-6-19(20)34)26-18(17-8-15(4-3-7-32)9-21(41-2)27(17)46-26)11-42-29-25(37)24(36)23(35)22(45-29)12-43-30-28(38)31(39,13-33)14-44-30/h5-6,8-10,18,22-26,28-30,32-39H,3-4,7,11-14H2,1-2H3/t18-,22+,23+,24-,25+,26+,28-,29+,30+,31-/m0/s1

InChI Key

LSDNKHHWXXGUFE-QIWZJESRSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Neoalsomitra integrifoliola	JEOL database	Su, D., et al, J. Nat. Prod. 71, 784 (2008)

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	0.11	ALOGPS
logP	-1.1	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	9.9	ChemAxon
pKa (Strongest Basic)	-2.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	226.45 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	156.58 m³·mol⁻¹	ChemAxon
Polarizability	67.06 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Su, D., et al. (2008). Su, D., et al, J. Nat. Prod. 71, 784 (2008) . J. Nat. Prod..

Showing NP-Card for (7S,8R)-dihydrodehydrodiconiferyl alcohol 9-O-beta-D-apiofuranosyl-(1-6)-+ (NP0033733)

MOL for NP0033733 ((7S,8R)-dihydrodehydrodiconiferyl alcohol 9-O-beta-D-apiofuranosyl-(1-6)-+)

3D MOL for NP0033733 ((7S,8R)-dihydrodehydrodiconiferyl alcohol 9-O-beta-D-apiofuranosyl-(1-6)-+)

3D SDF for NP0033733 ((7S,8R)-dihydrodehydrodiconiferyl alcohol 9-O-beta-D-apiofuranosyl-(1-6)-+)

3D-SDF for NP0033733 ((7S,8R)-dihydrodehydrodiconiferyl alcohol 9-O-beta-D-apiofuranosyl-(1-6)-+)

PDB for NP0033733 ((7S,8R)-dihydrodehydrodiconiferyl alcohol 9-O-beta-D-apiofuranosyl-(1-6)-+)

3D PDB for NP0033733 ((7S,8R)-dihydrodehydrodiconiferyl alcohol 9-O-beta-D-apiofuranosyl-(1-6)-+)

SMILES for NP0033733 ((7S,8R)-dihydrodehydrodiconiferyl alcohol 9-O-beta-D-apiofuranosyl-(1-6)-+)

INCHI for NP0033733 ((7S,8R)-dihydrodehydrodiconiferyl alcohol 9-O-beta-D-apiofuranosyl-(1-6)-+)

Structure for NP0033733 ((7S,8R)-dihydrodehydrodiconiferyl alcohol 9-O-beta-D-apiofuranosyl-(1-6)-+)

3D Structure for NP0033733 ((7S,8R)-dihydrodehydrodiconiferyl alcohol 9-O-beta-D-apiofuranosyl-(1-6)-+)