NP-MRD: Showing NP-Card for albiraminol B (NP0040416)

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Record Information

Version

2.0

Created at

2021-06-20 22:35:16 UTC

Updated at

2021-06-30 00:14:18 UTC

NP-MRD ID

NP0040416

Secondary Accession Numbers

None

Natural Product Identification

Common Name

albiraminol B

Provided By

JEOL Database JEOL Logo

Description

Albiraminol B belongs to the class of organic compounds known as phenanthrols. Phenanthrols are compounds containing a phenanthrene (or its hydrogenated derivative) to which a hydroxyl group is attached. albiraminol B is found in Vatica albiramis. albiraminol B was first documented in 2011 (Abe, N., et al.). Based on a literature review very few articles have been published on Albiraminol B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100353D          

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M  END

     RDKit          3D

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  Mrv1652306212100353D          

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    3.4775   -1.1603    0.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3155   -0.6871   -0.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6177    0.9922   -2.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1534    1.1929   -2.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4841    1.4954   -3.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7506    0.6066   -2.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0129   -0.4170   -0.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7361   -2.3036    0.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3850   -1.9175    2.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1889    1.0653    1.9804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2907    3.4157    2.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 21  1  0  0  0  0
 30 29  1  0  0  0  0
 14 20  2  0  0  0  0
 20 19  1  0  0  0  0
 25 24  2  0  0  0  0
 19 18  2  0  0  0  0
 30 21  2  0  0  0  0
 18 16  1  0  0  0  0
 21 20  1  0  0  0  0
 16 15  2  0  0  0  0
 15 14  1  0  0  0  0
 14 13  1  0  0  0  0
 16 17  1  0  0  0  0
 31 30  1  0  0  0  0
 11 12  1  0  0  0  0
 24 23  1  0  0  0  0
  8  9  1  0  0  0  0
 29 23  2  0  0  0  0
 28 32  1  0  0  0  0
 31 13  1  0  0  0  0
  7  6  1  0  0  0  0
  6 32  1  0  0  0  0
 28 27  2  0  0  0  0
 25 26  1  0  0  0  0
 13 11  2  0  0  0  0
 32 33  1  0  0  0  0
 29 28  1  0  0  0  0
 11 10  1  0  0  0  0
  4  3  1  0  0  0  0
 27 25  1  0  0  0  0
  3  2  2  0  0  0  0
 10  8  2  0  0  0  0
  2 35  1  0  0  0  0
 23 22  1  0  0  0  0
 35 34  2  0  0  0  0
  8  7  1  0  0  0  0
 34  5  1  0  0  0  0
  5  4  2  0  0  0  0
  7 31  2  0  0  0  0
  2  1  1  0  0  0  0
  6  5  1  0  0  0  0
 27 49  1  0  0  0  0
 24 47  1  0  0  0  0
 10 41  1  0  0  0  0
 19 46  1  0  0  0  0
 18 45  1  0  0  0  0
 15 43  1  0  0  0  0
 17 44  1  0  0  0  0
 12 42  1  0  0  0  0
  9 40  1  0  0  0  0
 32 50  1  6  0  0  0
  6 39  1  1  0  0  0
 26 48  1  0  0  0  0
 33 51  1  0  0  0  0
  4 38  1  0  0  0  0
  3 37  1  0  0  0  0
 35 53  1  0  0  0  0
 34 52  1  0  0  0  0
  1 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0040416

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])[C@]1([H])C2=C3C4=C(OC5=C4C(=C([H])C(O[H])=C5[H])[C@]1([H])O[H])C1=C(C([H])=C(O[H])C([H])=C1[H])C3=C(O[H])C([H])=C2O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H18O7/c29-12-3-1-11(2-4-12)21-24-19(33)10-18(32)22-16-7-13(30)5-6-15(16)28-26(25(22)24)23-17(27(21)34)8-14(31)9-20(23)35-28/h1-10,21,27,29-34H/t21-,27+/m1/s1

> <INCHI_KEY>
UCLCGNPHSGDGAW-ZBLYBZFDSA-N

> <FORMULA>
C28H18O7

> <MOLECULAR_WEIGHT>
466.445

> <EXACT_MASS>
466.10525292

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
48.09129920890848

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(14R,15R)-14-(4-hydroxyphenyl)-23-oxahexacyclo[11.8.1.1^{2,20}.0^{3,8}.0^{9,22}.0^{16,21}]tricosa-1,3(8),4,6,9,11,13(22),16,18,20-decaene-6,10,12,15,18-pentol

> <ALOGPS_LOGP>
3.75

> <JCHEM_LOGP>
4.443456609999999

> <ALOGPS_LOGS>
-3.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.09651778794302

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.365100229162138

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8779044442324055

> <JCHEM_POLAR_SURFACE_AREA>
134.52

> <JCHEM_REFRACTIVITY>
128.39399999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.38e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(14R,15R)-14-(4-hydroxyphenyl)-23-oxahexacyclo[11.8.1.1^{2,20}.0^{3,8}.0^{9,22}.0^{16,21}]tricosa-1,3(8),4,6,9,11,13(22),16,18,20-decaene-6,10,12,15,18-pentol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 53 59  0  0  0  0  0  0  0  0999 V2000
   -3.3106    4.7959    3.7251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2846    3.4801    3.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1324    2.7580    3.6362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0638    1.4061    3.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1388    0.7564    2.6473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0705   -0.7499    2.2944 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6234   -1.2876    2.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0845   -2.0678    3.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8944   -2.4992    4.1720 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2592   -2.4033    3.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1088   -1.9305    2.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4317   -2.2882    2.2726 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6564   -1.1447    1.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5016   -0.5929    0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9203   -0.6673   -0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6582   -0.1055   -1.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0200   -0.1949   -1.1428 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0346    0.5617   -2.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6524    0.6711   -2.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9108    0.1060   -1.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4827    0.2107   -1.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2188    0.7876   -2.1050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5290    0.5882   -1.8064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6112    0.9647   -2.5919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8632    0.5867   -2.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9495    0.9272   -2.8692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0198   -0.1236   -0.9194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9057   -0.4700   -0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6384   -0.0851   -0.6023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3125   -0.2839   -0.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7603   -0.9043    1.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0099   -1.2691    1.1506 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3752   -1.3427    1.5909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3049    1.5129    2.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3761    2.8672    2.7738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1522    5.1763    3.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2857    3.2415    4.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1464    0.8747    3.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4868   -1.2050    3.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3618   -2.9455    4.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6546   -3.0112    3.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645   -2.8594    3.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4775   -1.1603    0.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3155   -0.6871   -0.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6177    0.9922   -2.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1534    1.1929   -2.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4841    1.4954   -3.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7506    0.6066   -2.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0129   -0.4170   -0.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7361   -2.3036    0.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3850   -1.9175    2.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1889    1.0653    1.9804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2907    3.4157    2.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 21  1  0
 30 29  1  0
 14 20  2  0
 20 19  1  0
 25 24  2  0
 19 18  2  0
 30 21  2  0
 18 16  1  0
 21 20  1  0
 16 15  2  0
 15 14  1  0
 14 13  1  0
 16 17  1  0
 31 30  1  0
 11 12  1  0
 24 23  1  0
  8  9  1  0
 29 23  2  0
 28 32  1  0
 31 13  1  0
  7  6  1  0
  6 32  1  0
 28 27  2  0
 25 26  1  0
 13 11  2  0
 32 33  1  0
 29 28  1  0
 11 10  1  0
  4  3  1  0
 27 25  1  0
  3  2  2  0
 10  8  2  0
  2 35  1  0
 23 22  1  0
 35 34  2  0
  8  7  1  0
 34  5  1  0
  5  4  2  0
  7 31  2  0
  2  1  1  0
  6  5  1  0
 27 49  1  0
 24 47  1  0
 10 41  1  0
 19 46  1  0
 18 45  1  0
 15 43  1  0
 17 44  1  0
 12 42  1  0
  9 40  1  0
 32 50  1  6
  6 39  1  1
 26 48  1  0
 33 51  1  0
  4 38  1  0
  3 37  1  0
 35 53  1  0
 34 52  1  0
  1 36  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  O   UNK     0      -3.311   4.796   3.725  0.00  0.00           O+0
HETATM    2  C   UNK     0      -3.285   3.480   3.372  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.132   2.758   3.636  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.064   1.406   3.286  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.139   0.756   2.647  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.071  -0.750   2.294  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.623  -1.288   2.128  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.085  -2.068   3.159  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.894  -2.499   4.172  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.259  -2.403   3.176  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.109  -1.931   2.169  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.432  -2.288   2.273  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.656  -1.145   1.067  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.502  -0.593   0.008  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.920  -0.667  -0.059  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.658  -0.106  -1.109  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.020  -0.195  -1.143  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.035   0.562  -2.147  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.652   0.671  -2.136  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.911   0.106  -1.075  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.483   0.211  -1.106  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.219   0.788  -2.105  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.529   0.588  -1.806  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.611   0.965  -2.592  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.863   0.587  -2.112  0.00  0.00           C+0
HETATM   26  O   UNK     0      -5.949   0.927  -2.869  0.00  0.00           O+0
HETATM   27  C   UNK     0      -5.020  -0.124  -0.919  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.906  -0.470  -0.126  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.638  -0.085  -0.602  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.313  -0.284  -0.114  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.760  -0.904   1.041  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.010  -1.269   1.151  0.00  0.00           C+0
HETATM   33  O   UNK     0      -5.375  -1.343   1.591  0.00  0.00           O+0
HETATM   34  C   UNK     0      -4.305   1.513   2.427  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.376   2.867   2.774  0.00  0.00           C+0
HETATM   36  H   UNK     0      -4.152   5.176   3.425  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.286   3.241   4.115  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.146   0.875   3.526  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.487  -1.205   3.203  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.362  -2.946   4.851  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.655  -3.011   3.982  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.564  -2.859   3.046  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.478  -1.160   0.727  0.00  0.00           H+0
HETATM   44  H   UNK     0       5.316  -0.687  -0.360  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.618   0.992  -2.955  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.153   1.193  -2.950  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.484   1.495  -3.526  0.00  0.00           H+0
HETATM   48  H   UNK     0      -6.751   0.607  -2.423  0.00  0.00           H+0
HETATM   49  H   UNK     0      -6.013  -0.417  -0.587  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.736  -2.304   0.903  0.00  0.00           H+0
HETATM   51  H   UNK     0      -5.385  -1.918   2.376  0.00  0.00           H+0
HETATM   52  H   UNK     0      -5.189   1.065   1.980  0.00  0.00           H+0
HETATM   53  H   UNK     0      -5.291   3.416   2.573  0.00  0.00           H+0
CONECT    1    2   36                                                       
CONECT    2    3   35    1                                                  
CONECT    3    4    2   37                                                  
CONECT    4    3    5   38                                                  
CONECT    5   34    4    6                                                  
CONECT    6    7   32    5   39                                             
CONECT    7    6    8   31                                                  
CONECT    8    9   10    7                                                  
CONECT    9    8   40                                                       
CONECT   10   11    8   41                                                  
CONECT   11   12   13   10                                                  
CONECT   12   11   42                                                       
CONECT   13   14   31   11                                                  
CONECT   14   20   15   13                                                  
CONECT   15   16   14   43                                                  
CONECT   16   18   15   17                                                  
CONECT   17   16   44                                                       
CONECT   18   19   16   45                                                  
CONECT   19   20   18   46                                                  
CONECT   20   14   19   21                                                  
CONECT   21   22   30   20                                                  
CONECT   22   21   23                                                       
CONECT   23   24   29   22                                                  
CONECT   24   25   23   47                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25   48                                                       
CONECT   27   28   25   49                                                  
CONECT   28   32   27   29                                                  
CONECT   29   30   23   28                                                  
CONECT   30   29   21   31                                                  
CONECT   31   30   13    7                                                  
CONECT   32   28    6   33   50                                             
CONECT   33   32   51                                                       
CONECT   34   35    5   52                                                  
CONECT   35    2   34   53                                                  
CONECT   36    1                                                            
CONECT   37    3                                                            
CONECT   38    4                                                            
CONECT   39    6                                                            
CONECT   40    9                                                            
CONECT   41   10                                                            
CONECT   42   12                                                            
CONECT   43   15                                                            
CONECT   44   17                                                            
CONECT   45   18                                                            
CONECT   46   19                                                            
CONECT   47   24                                                            
CONECT   48   26                                                            
CONECT   49   27                                                            
CONECT   50   32                                                            
CONECT   51   33                                                            
CONECT   52   34                                                            
CONECT   53   35                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  118    0
END

RDKit          3D

53 59  0  0  0  0  0  0  0  0999 V2000
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   -3.2846    3.4801    3.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0845   -2.0678    3.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6524    0.6711   -2.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9108    0.1060   -1.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4827    0.2107   -1.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2188    0.7876   -2.1050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5290    0.5882   -1.8064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6112    0.9647   -2.5919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8632    0.5867   -2.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9495    0.9272   -2.8692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0198   -0.1236   -0.9194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9057   -0.4700   -0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6384   -0.0851   -0.6023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3125   -0.2839   -0.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7603   -0.9043    1.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0099   -1.2691    1.1506 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3752   -1.3427    1.5909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3049    1.5129    2.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3761    2.8672    2.7738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1522    5.1763    3.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2857    3.2415    4.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1464    0.8747    3.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4868   -1.2050    3.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3618   -2.9455    4.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6546   -3.0112    3.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645   -2.8594    3.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4775   -1.1603    0.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3155   -0.6871   -0.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6177    0.9922   -2.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1534    1.1929   -2.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4841    1.4954   -3.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7506    0.6066   -2.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0129   -0.4170   -0.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7361   -2.3036    0.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3850   -1.9175    2.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1889    1.0653    1.9804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2907    3.4157    2.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 21  1  0
 30 29  1  0
 14 20  2  0
 20 19  1  0
 25 24  2  0
 19 18  2  0
 30 21  2  0
 18 16  1  0
 21 20  1  0
 16 15  2  0
 15 14  1  0
 14 13  1  0
 16 17  1  0
 31 30  1  0
 11 12  1  0
 24 23  1  0
  8  9  1  0
 29 23  2  0
 28 32  1  0
 31 13  1  0
  7  6  1  0
  6 32  1  0
 28 27  2  0
 25 26  1  0
 13 11  2  0
 32 33  1  0
 29 28  1  0
 11 10  1  0
  4  3  1  0
 27 25  1  0
  3  2  2  0
 10  8  2  0
  2 35  1  0
 23 22  1  0
 35 34  2  0
  8  7  1  0
 34  5  1  0
  5  4  2  0
  7 31  2  0
  2  1  1  0
  6  5  1  0
 27 49  1  0
 24 47  1  0
 10 41  1  0
 19 46  1  0
 18 45  1  0
 15 43  1  0
 17 44  1  0
 12 42  1  0
  9 40  1  0
 32 50  1  6
  6 39  1  1
 26 48  1  0
 33 51  1  0
  4 38  1  0
  3 37  1  0
 35 53  1  0
 34 52  1  0
  1 36  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₁₈O₇

Average Mass

466.4450 Da

Monoisotopic Mass

466.10525 Da

IUPAC Name

(14R,15R)-14-(4-hydroxyphenyl)-23-oxahexacyclo[11.8.1.1^{2,20}.0^{3,8}.0^{9,22}.0^{16,21}]tricosa-1,3(8),4,6,9,11,13(22),16,18,20-decaene-6,10,12,15,18-pentol

Traditional Name

(14R,15R)-14-(4-hydroxyphenyl)-23-oxahexacyclo[11.8.1.1^{2,20}.0^{3,8}.0^{9,22}.0^{16,21}]tricosa-1,3(8),4,6,9,11,13(22),16,18,20-decaene-6,10,12,15,18-pentol

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(C([H])=C1[H])[C@]1([H])C2=C3C4=C(OC5=C4C(=C([H])C(O[H])=C5[H])[C@]1([H])O[H])C1=C(C([H])=C(O[H])C([H])=C1[H])C3=C(O[H])C([H])=C2O[H]

InChI Identifier

InChI=1S/C28H18O7/c29-12-3-1-11(2-4-12)21-24-19(33)10-18(32)22-16-7-13(30)5-6-15(16)28-26(25(22)24)23-17(27(21)34)8-14(31)9-20(23)35-28/h1-10,21,27,29-34H/t21-,27+/m1/s1

InChI Key

UCLCGNPHSGDGAW-ZBLYBZFDSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, acetone-d6 , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, acetone-d6 , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, acetone-d6 , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, acetone-d6 , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, acetone-d6 , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, acetone-d6 , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, acetone-d6 , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, acetone-d6 , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, acetone-d6 , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, acetone-d6 , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, acetone-d6 , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, acetone-d6 , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, acetone-d6 , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, acetone-d6 , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, acetone-d6 , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, acetone-d6 , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, acetone-d6 , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, acetone-d6 , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, acetone-d6 , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, acetone-d6 , 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
Vatica albiramis	JEOL database	Abe, N., et al., Chem. Pharm. Bull., 59, 452 (2011)

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	3.75	ALOGPS
logP	4.44	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	8.37	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	134.52 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	128.39 m³·mol⁻¹	ChemAxon
Polarizability	48.09 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53236061

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Abe, N., et al. (2011). Abe, N., et al., Chem. Pharm. Bull., 59, 452 (2011). Chem. Pharm. Bull..

Showing NP-Card for albiraminol B (NP0040416)

MOL for NP0040416 (albiraminol B)

3D MOL for NP0040416 (albiraminol B)

3D SDF for NP0040416 (albiraminol B)

3D-SDF for NP0040416 (albiraminol B)

PDB for NP0040416 (albiraminol B)

3D PDB for NP0040416 (albiraminol B)

SMILES for NP0040416 (albiraminol B)

INCHI for NP0040416 (albiraminol B)

Structure for NP0040416 (albiraminol B)

3D Structure for NP0040416 (albiraminol B)