NP-MRD: Showing NP-Card for illihenryifunone B (NP0042025)

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Record Information

Version

2.0

Created at

2021-06-20 23:47:29 UTC

Updated at

2021-06-30 00:16:53 UTC

NP-MRD ID

NP0042025

Secondary Accession Numbers

None

Natural Product Identification

Common Name

illihenryifunone B

Provided By

JEOL Database JEOL Logo

Description

illihenryifunone B is found in Illicium henryi. illihenryifunone B was first documented in 2013 (Zhuang, P.-Y., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101473D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306212101473D          

 59 61  0  0  0  0            999 V2000
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   -0.0642   -2.5356    4.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0376    0.3588    4.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9328   -1.0582    4.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2188   -2.9766    2.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2468   -2.3654    0.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1124   -2.8352    3.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5846   -4.1919    2.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0094    0.2934    2.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6456    1.7370    2.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4979    2.3910   -1.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    0.7168   -1.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7271    1.7259   -0.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1858    3.7636    0.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9462    4.2820   -0.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5028    3.9910    1.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6883    3.4535   -1.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0582    2.9307   -3.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7159   -0.0185   -4.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6090    1.2491   -5.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4358    0.5727   -3.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5922    1.2804   -3.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5503    3.0266   -4.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0226    4.2138   -2.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8742    3.7965   -1.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1326    1.8099   -0.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3343    3.4118    0.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9587   -0.5736    0.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3000   -0.3298    1.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 20  1  0  0  0  0
  6  8  1  0  0  0  0
  5  4  1  0  0  0  0
 11 10  2  0  0  0  0
 10  8  1  0  0  0  0
 11  4  1  0  0  0  0
 20 19  1  0  0  0  0
 19 18  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
  4 29  1  0  0  0  0
 29 13  1  0  0  0  0
 13 12  1  0  0  0  0
 12 11  1  0  0  0  0
 27 28  1  0  0  0  0
  8  9  2  0  0  0  0
  6  7  1  0  0  0  0
 13 14  1  0  0  0  0
 21 22  1  0  0  0  0
  4  3  1  1  0  0  0
  6  5  1  0  0  0  0
  3  2  1  0  0  0  0
 18 27  1  0  0  0  0
  2  1  2  3  0  0  0
 27 25  1  0  0  0  0
 14 15  1  0  0  0  0
 25 23  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  6  0  0  0
 18 17  1  0  0  0  0
 20 21  1  0  0  0  0
 18 47  1  6  0  0  0
 23 52  1  1  0  0  0
 24 53  1  0  0  0  0
 25 54  1  6  0  0  0
 26 55  1  0  0  0  0
 27 56  1  1  0  0  0
 28 57  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 20 48  1  6  0  0  0
 22 51  1  0  0  0  0
  6 37  1  1  0  0  0
  5 35  1  0  0  0  0
  5 36  1  0  0  0  0
 10 39  1  0  0  0  0
 29 58  1  0  0  0  0
 29 59  1  0  0  0  0
 13 40  1  1  0  0  0
  7 38  1  0  0  0  0
  3 33  1  0  0  0  0
  3 34  1  0  0  0  0
  2 32  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0042025

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@]1([H])O[C@]([H])(OC(C([H])([H])[H])(C([H])([H])[H])[C@]2([H])OC3=C([H])C(=O)[C@]([H])(O[H])C([H])([H])[C@]3(C([H])([H])C([H])=C([H])[H])C2([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O9/c1-4-5-20-7-11(23)10(22)6-13(20)28-14(8-20)19(2,3)29-18-17(26)16(25)15(24)12(9-21)27-18/h4,6,11-12,14-18,21,23-26H,1,5,7-9H2,2-3H3/t11-,12+,14-,15+,16-,17+,18-,20-/m1/s1

> <INCHI_KEY>
JVPBYKVJFIASNQ-KVJFPTJKSA-N

> <FORMULA>
C20H30O9

> <MOLECULAR_WEIGHT>
414.451

> <EXACT_MASS>
414.188982546

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
42.514854334159736

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3aR,5R)-5-hydroxy-3a-(prop-2-en-1-yl)-2-(2-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-2,3,3a,4,5,6-hexahydro-1-benzofuran-6-one

> <ALOGPS_LOGP>
-0.42

> <JCHEM_LOGP>
-0.9484038936666666

> <ALOGPS_LOGS>
-1.76

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.002518090405626

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.180587090563172

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810836827647575

> <JCHEM_POLAR_SURFACE_AREA>
145.91000000000003

> <JCHEM_REFRACTIVITY>
101.4474

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.23e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3aR,5R)-5-hydroxy-3a-(prop-2-en-1-yl)-2-(2-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-2,3,4,5-tetrahydro-1-benzofuran-6-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 59 61  0  0  0  0  0  0  0  0999 V2000
   -1.2587   -0.8575    4.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1011   -1.4482    4.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1731   -0.7007    3.8893 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6922   -0.8406    2.4279 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0523   -2.2884    2.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3004   -2.7584    2.7970 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6462   -4.0600    2.3355 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4686   -1.7843    2.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6384   -2.1603    2.6743 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1711   -0.3616    2.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8989    0.0440    2.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5779    1.3206    1.7994 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1642    1.2981    1.5045 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8203    2.1545    0.2489 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6543    1.7185   -0.9685 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1379    3.6275    0.5714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5997    2.0045    0.0555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1632    2.5051   -1.1599 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0065    1.5464   -2.2041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5708    2.0032   -3.4505 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2603    0.9438   -4.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1532    0.7382   -4.5802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0810    2.2301   -3.3112 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6363    2.7619   -4.5143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3524    3.2024   -2.1612 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7706    3.3003   -1.9557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6620    2.7333   -0.8837 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8641    3.7195    0.1411 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7655   -0.1794    1.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3554    0.2218    4.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -1.4510    4.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0642   -2.5356    4.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0376    0.3588    4.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9328   -1.0582    4.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2188   -2.9766    2.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2468   -2.3654    0.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1124   -2.8352    3.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5846   -4.1919    2.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0094    0.2934    2.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6456    1.7370    2.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4979    2.3910   -1.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    0.7168   -1.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7271    1.7259   -0.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1858    3.7636    0.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9462    4.2820   -0.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5028    3.9910    1.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6883    3.4535   -1.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0582    2.9307   -3.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7159   -0.0185   -4.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6090    1.2491   -5.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4358    0.5727   -3.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5922    1.2804   -3.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5503    3.0266   -4.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0226    4.2138   -2.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8742    3.7965   -1.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1326    1.8099   -0.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3343    3.4118    0.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9587   -0.5736    0.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3000   -0.3298    1.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 20  1  0
  6  8  1  0
  5  4  1  0
 11 10  2  0
 10  8  1  0
 11  4  1  0
 20 19  1  0
 19 18  1  0
 23 24  1  0
 25 26  1  0
  4 29  1  0
 29 13  1  0
 13 12  1  0
 12 11  1  0
 27 28  1  0
  8  9  2  0
  6  7  1  0
 13 14  1  0
 21 22  1  0
  4  3  1  1
  6  5  1  0
  3  2  1  0
 18 27  1  0
  2  1  2  3
 27 25  1  0
 14 15  1  0
 25 23  1  0
 14 16  1  0
 14 17  1  6
 18 17  1  0
 20 21  1  0
 18 47  1  6
 23 52  1  1
 24 53  1  0
 25 54  1  6
 26 55  1  0
 27 56  1  1
 28 57  1  0
 21 49  1  0
 21 50  1  0
 20 48  1  6
 22 51  1  0
  6 37  1  1
  5 35  1  0
  5 36  1  0
 10 39  1  0
 29 58  1  0
 29 59  1  0
 13 40  1  1
  7 38  1  0
  3 33  1  0
  3 34  1  0
  2 32  1  0
  1 30  1  0
  1 31  1  0
 15 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 16 46  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.259  -0.858   4.502  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.101  -1.448   4.178  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.173  -0.701   3.889  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.692  -0.841   2.428  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.052  -2.288   2.050  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.300  -2.758   2.797  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.646  -4.060   2.336  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.469  -1.784   2.595  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.638  -2.160   2.674  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.171  -0.362   2.306  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.899   0.044   2.234  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.578   1.321   1.799  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.164   1.298   1.504  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.820   2.155   0.249  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.654   1.718  -0.969  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.138   3.628   0.571  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.600   2.005   0.056  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.163   2.505  -1.160  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.006   1.546  -2.204  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.571   2.003  -3.450  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.260   0.944  -4.513  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.153   0.738  -4.580  0.00  0.00           O+0
HETATM   23  C   UNK     0      -3.081   2.230  -3.311  0.00  0.00           C+0
HETATM   24  O   UNK     0      -3.636   2.762  -4.514  0.00  0.00           O+0
HETATM   25  C   UNK     0      -3.352   3.202  -2.161  0.00  0.00           C+0
HETATM   26  O   UNK     0      -4.771   3.300  -1.956  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.662   2.733  -0.884  0.00  0.00           C+0
HETATM   28  O   UNK     0      -2.864   3.720   0.141  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.766  -0.179   1.411  0.00  0.00           C+0
HETATM   30  H   UNK     0      -1.355   0.222   4.566  0.00  0.00           H+0
HETATM   31  H   UNK     0      -2.143  -1.451   4.715  0.00  0.00           H+0
HETATM   32  H   UNK     0      -0.064  -2.536   4.148  0.00  0.00           H+0
HETATM   33  H   UNK     0       1.038   0.359   4.145  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.933  -1.058   4.596  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.219  -2.977   2.232  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.247  -2.365   0.970  0.00  0.00           H+0
HETATM   37  H   UNK     0       3.112  -2.835   3.873  0.00  0.00           H+0
HETATM   38  H   UNK     0       4.585  -4.192   2.580  0.00  0.00           H+0
HETATM   39  H   UNK     0       5.009   0.293   2.107  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.646   1.737   2.369  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.498   2.391  -1.819  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.379   0.717  -1.311  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.727   1.726  -0.750  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.186   3.764   0.858  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.946   4.282  -0.285  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.503   3.991   1.387  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.688   3.454  -1.434  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.058   2.931  -3.739  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.716  -0.019  -4.257  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.609   1.249  -5.503  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.436   0.573  -3.661  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.592   1.280  -3.109  0.00  0.00           H+0
HETATM   53  H   UNK     0      -4.550   3.027  -4.283  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.023   4.214  -2.430  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.874   3.797  -1.118  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.133   1.810  -0.523  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.334   3.412   0.903  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.959  -0.574   0.407  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.300  -0.330   1.610  0.00  0.00           H+0
CONECT    1    2   30   31                                                  
CONECT    2    3    1   32                                                  
CONECT    3    4    2   33   34                                             
CONECT    4    5   11   29    3                                             
CONECT    5    4    6   35   36                                             
CONECT    6    8    7    5   37                                             
CONECT    7    6   38                                                       
CONECT    8    6   10    9                                                  
CONECT    9    8                                                            
CONECT   10   11    8   39                                                  
CONECT   11   10    4   12                                                  
CONECT   12   13   11                                                       
CONECT   13   29   12   14   40                                             
CONECT   14   13   15   16   17                                             
CONECT   15   14   41   42   43                                             
CONECT   16   14   44   45   46                                             
CONECT   17   14   18                                                       
CONECT   18   19   27   17   47                                             
CONECT   19   20   18                                                       
CONECT   20   23   19   21   48                                             
CONECT   21   22   20   49   50                                             
CONECT   22   21   51                                                       
CONECT   23   20   24   25   52                                             
CONECT   24   23   53                                                       
CONECT   25   26   27   23   54                                             
CONECT   26   25   55                                                       
CONECT   27   28   18   25   56                                             
CONECT   28   27   57                                                       
CONECT   29    4   13   58   59                                             
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    2                                                            
CONECT   33    3                                                            
CONECT   34    3                                                            
CONECT   35    5                                                            
CONECT   36    5                                                            
CONECT   37    6                                                            
CONECT   38    7                                                            
CONECT   39   10                                                            
CONECT   40   13                                                            
CONECT   41   15                                                            
CONECT   42   15                                                            
CONECT   43   15                                                            
CONECT   44   16                                                            
CONECT   45   16                                                            
CONECT   46   16                                                            
CONECT   47   18                                                            
CONECT   48   20                                                            
CONECT   49   21                                                            
CONECT   50   21                                                            
CONECT   51   22                                                            
CONECT   52   23                                                            
CONECT   53   24                                                            
CONECT   54   25                                                            
CONECT   55   26                                                            
CONECT   56   27                                                            
CONECT   57   28                                                            
CONECT   58   29                                                            
CONECT   59   29                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  122    0
END

RDKit          3D

59 61  0  0  0  0  0  0  0  0999 V2000
   -1.2587   -0.8575    4.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1011   -1.4482    4.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1731   -0.7007    3.8893 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6922   -0.8406    2.4279 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0523   -2.2884    2.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3004   -2.7584    2.7970 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6462   -4.0600    2.3355 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4686   -1.7843    2.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6384   -2.1603    2.6743 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1711   -0.3616    2.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8989    0.0440    2.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5779    1.3206    1.7994 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1642    1.2981    1.5045 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8203    2.1545    0.2489 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6543    1.7185   -0.9685 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1379    3.6275    0.5714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5997    2.0045    0.0555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1632    2.5051   -1.1599 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0065    1.5464   -2.2041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5708    2.0032   -3.4505 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2603    0.9438   -4.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1532    0.7382   -4.5802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0810    2.2301   -3.3112 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6363    2.7619   -4.5143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3524    3.2024   -2.1612 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7706    3.3003   -1.9557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6620    2.7333   -0.8837 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8641    3.7195    0.1411 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7655   -0.1794    1.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3554    0.2218    4.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -1.4510    4.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0642   -2.5356    4.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0376    0.3588    4.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9328   -1.0582    4.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2188   -2.9766    2.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2468   -2.3654    0.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1124   -2.8352    3.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5846   -4.1919    2.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0094    0.2934    2.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6456    1.7370    2.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4979    2.3910   -1.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    0.7168   -1.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7271    1.7259   -0.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1858    3.7636    0.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9462    4.2820   -0.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5028    3.9910    1.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6883    3.4535   -1.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0582    2.9307   -3.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7159   -0.0185   -4.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6090    1.2491   -5.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4358    0.5727   -3.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5922    1.2804   -3.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5503    3.0266   -4.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0226    4.2138   -2.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8742    3.7965   -1.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1326    1.8099   -0.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3343    3.4118    0.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9587   -0.5736    0.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3000   -0.3298    1.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 20  1  0
  6  8  1  0
  5  4  1  0
 11 10  2  0
 10  8  1  0
 11  4  1  0
 20 19  1  0
 19 18  1  0
 23 24  1  0
 25 26  1  0
  4 29  1  0
 29 13  1  0
 13 12  1  0
 12 11  1  0
 27 28  1  0
  8  9  2  0
  6  7  1  0
 13 14  1  0
 21 22  1  0
  4  3  1  1
  6  5  1  0
  3  2  1  0
 18 27  1  0
  2  1  2  3
 27 25  1  0
 14 15  1  0
 25 23  1  0
 14 16  1  0
 14 17  1  6
 18 17  1  0
 20 21  1  0
 18 47  1  6
 23 52  1  1
 24 53  1  0
 25 54  1  6
 26 55  1  0
 27 56  1  1
 28 57  1  0
 21 49  1  0
 21 50  1  0
 20 48  1  6
 22 51  1  0
  6 37  1  1
  5 35  1  0
  5 36  1  0
 10 39  1  0
 29 58  1  0
 29 59  1  0
 13 40  1  1
  7 38  1  0
  3 33  1  0
  3 34  1  0
  2 32  1  0
  1 30  1  0
  1 31  1  0
 15 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 16 46  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₃₀O₉

Average Mass

414.4510 Da

Monoisotopic Mass

414.18898 Da

IUPAC Name

(2R,3aR,5R)-5-hydroxy-3a-(prop-2-en-1-yl)-2-(2-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-2,3,3a,4,5,6-hexahydro-1-benzofuran-6-one

Traditional Name

(2R,3aR,5R)-5-hydroxy-3a-(prop-2-en-1-yl)-2-(2-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-2,3,4,5-tetrahydro-1-benzofuran-6-one

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@]1([H])O[C@]([H])(OC(C([H])([H])[H])(C([H])([H])[H])[C@]2([H])OC3=C([H])C(=O)[C@]([H])(O[H])C([H])([H])[C@]3(C([H])([H])C([H])=C([H])[H])C2([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H]

InChI Identifier

InChI=1S/C20H30O9/c1-4-5-20-7-11(23)10(22)6-13(20)28-14(8-20)19(2,3)29-18-17(26)16(25)15(24)12(9-21)27-18/h4,6,11-12,14-18,21,23-26H,1,5,7-9H2,2-3H3/t11-,12+,14-,15+,16-,17+,18-,20-/m1/s1

InChI Key

JVPBYKVJFIASNQ-KVJFPTJKSA-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
Illicium henryi	JEOL database	Zhuang, P.-Y., et al, Phytochemistry 86, 176 (2013)

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	-0.42	ALOGPS
logP	-0.95	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	12.18	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	145.91 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	101.45 m³·mol⁻¹	ChemAxon
Polarizability	42.51 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Zhuang, P.-Y., et al. (2013). Zhuang, P.-Y., et al, Phytochemistry 86, 176 (2013) . Phytochem..

Showing NP-Card for illihenryifunone B (NP0042025)

MOL for NP0042025 (illihenryifunone B)

3D MOL for NP0042025 (illihenryifunone B)

3D SDF for NP0042025 (illihenryifunone B)

3D-SDF for NP0042025 (illihenryifunone B)

PDB for NP0042025 (illihenryifunone B)

3D PDB for NP0042025 (illihenryifunone B)

SMILES for NP0042025 (illihenryifunone B)

INCHI for NP0042025 (illihenryifunone B)

Structure for NP0042025 (illihenryifunone B)

3D Structure for NP0042025 (illihenryifunone B)