NP-MRD: Showing NP-Card for Orthosiphol K (NP0025624)

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Record Information

Version

1.0

Created at

2021-06-19 17:42:13 UTC

Updated at

2021-06-29 23:50:41 UTC

NP-MRD ID

NP0025624

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Orthosiphol K

Provided By

JEOL Database JEOL Logo

Description

Orthosiphol K is found in Orthosiphon aristatus and Orthosiphon stamineus. It was first documented in 2001 (PMID: 11374950). Based on a literature review very few articles have been published on Orthosiphol K.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119423D          

 88 92  0  0  0  0            999 V2000
    3.6421   -1.7369   -0.6713 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9532   -2.6571   -1.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3597   -2.5294   -2.7546 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1753   -3.4438   -3.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8906   -2.9941   -2.8013 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0691   -2.1304   -1.9671 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0101   -2.5829   -0.5915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7705   -3.6449   -0.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6092   -4.1650   -0.9768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4526   -4.1252    1.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3550   -4.9968    1.7342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0865   -5.4915    3.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0869   -5.1247    3.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9935   -4.2637    3.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7263   -3.7632    1.7762 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2610   -0.6069   -2.0016 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.5300    1.8419   -1.8119 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3544    2.1882   -3.0338 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5767    1.2648   -3.1374 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4111    1.4628   -1.9718 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2664    2.5218   -2.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0710    2.5828   -0.7578 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3697    3.3132   -2.9449 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1524   -0.2233   -3.2140 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4494   -0.4642   -4.4425 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234   -1.0943   -3.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4382   -0.6650   -3.8697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6175    2.9398   -1.4887 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.1500    1.8792   -0.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
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 17 18  1  6  0  0  0
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M  END

     RDKit          3D

 88 92  0  0  0  0  0  0  0  0999 V2000
    3.6421   -1.7369   -0.6713 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2156    2.1481   -3.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1337    1.5297   -4.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2126    0.8153    1.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9188    1.0515    3.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
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 17 18  1  6
  3  4  1  0
 35 33  1  0
 26 27  1  6
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 19 65  1  1
 16  6  1  0
  2  1  2  3
 26 28  1  0
 28 29  2  0
 28  3  1  0
 38 39  1  0
  3  5  1  0
  7  8  1  0
  5  6  1  0
 39 41  1  0
 33 30  1  0
  8 10  1  0
  3  2  1  1
 41 42  2  0
 17 16  1  0
 42 43  1  0
 21 22  1  0
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 19 20  1  0
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 22 23  1  0
 30 19  1  0
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 23 25  2  0
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  8  9  2  0
 30 32  1  0
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  5 53  1  0
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 24 69  1  0
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 24 71  1  0
M  END


  Mrv1652306192119423D          

 88 92  0  0  0  0            999 V2000
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    2.9532   -2.6571   -1.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3597   -2.5294   -2.7546 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1753   -3.4438   -3.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8906   -2.9941   -2.8013 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.0101   -2.5829   -0.5915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7705   -3.6449   -0.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3550   -4.9968    1.7342 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
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 16  6  1  0  0  0  0
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 35 36  1  0  0  0  0
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 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 37 38  1  0  0  0  0
 22 23  1  0  0  0  0
 30 19  1  0  0  0  0
 23 24  1  0  0  0  0
  6  7  1  0  0  0  0
 23 25  2  0  0  0  0
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  8  9  2  0  0  0  0
 30 32  1  0  0  0  0
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 27 72  1  0  0  0  0
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 42 84  1  0  0  0  0
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 24 69  1  0  0  0  0
 24 70  1  0  0  0  0
 24 71  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0025624

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])[C@@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]2([H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]3(O[H])C(=O)[C@](C([H])=C([H])[H])(C([H])([H])[H])C([H])([H])[C@@]([H])(OC(=O)C4=C([H])C([H])=C([H])C([H])=C4[H])[C@]3([H])[C@@]2(C([H])([H])[H])[C@@]1([H])OC(=O)C1=C([H])C([H])=C([H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C36H42O10/c1-7-34(5)19-23(45-30(40)21-14-10-8-11-15-21)27-35(6)24(18-25(44-20(2)37)36(27,43)32(34)42)33(3,4)28(39)26(38)29(35)46-31(41)22-16-12-9-13-17-22/h7-17,23-29,38-39,43H,1,18-19H2,2-6H3/t23-,24+,25-,26+,27-,28-,29+,34+,35+,36+/m1/s1

> <INCHI_KEY>
XZOHHNDEJRVJSL-KXWDHPLKSA-N

> <FORMULA>
C36H42O10

> <MOLECULAR_WEIGHT>
634.722

> <EXACT_MASS>
634.277797552

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
64.85212350127433

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4R,4aS,4bS,5R,6S,7S,8aS,10R,10aR)-10-(acetyloxy)-5-(benzoyloxy)-2-ethenyl-6,7,10a-trihydroxy-2,4b,8,8-tetramethyl-1-oxo-tetradecahydrophenanthren-4-yl benzoate

> <ALOGPS_LOGP>
3.34

> <JCHEM_LOGP>
4.831325308666667

> <ALOGPS_LOGS>
-4.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.078043016251097

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.793237442809778

> <JCHEM_PKA_STRONGEST_BASIC>
-3.373038398272704

> <JCHEM_POLAR_SURFACE_AREA>
156.66

> <JCHEM_REFRACTIVITY>
165.77589999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.77e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4R,4aS,4bS,5R,6S,7S,8aS,10R,10aR)-10-(acetyloxy)-5-(benzoyloxy)-2-ethenyl-6,7,10a-trihydroxy-2,4b,8,8-tetramethyl-1-oxo-octahydro-3H-phenanthren-4-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 88 92  0  0  0  0  0  0  0  0999 V2000
    3.6421   -1.7369   -0.6713 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9532   -2.6571   -1.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0101   -2.5829   -0.5915 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9935   -4.2637    3.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5888    3.2245   -2.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0213    0.4688    3.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4440   -3.0898    1.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8696   -0.4104   -1.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0462   -0.9473   -3.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7226    0.6681   -3.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0364    0.3582   -2.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1500    1.8792   -0.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7168    3.2160   -2.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2156    2.1481   -3.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1337    1.5297   -4.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4033    2.6204    0.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1892   -1.5911    4.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  6
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M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       3.642  -1.737  -0.671  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.953  -2.657  -1.361  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.360  -2.529  -2.755  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.175  -3.444  -3.692  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.891  -2.994  -2.801  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.069  -2.130  -1.967  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.010  -2.583  -0.592  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.771  -3.645  -0.258  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.609  -4.165  -0.977  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.453  -4.125   1.111  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.355  -4.997   1.734  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.087  -5.492   3.012  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.087  -5.125   3.670  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.994  -4.264   3.053  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.726  -3.763   1.776  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.261  -0.607  -2.002  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.039   0.340  -1.871  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.001   0.099  -3.071  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.530   1.842  -1.812  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.354   2.188  -3.034  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.577   1.265  -3.137  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.411   1.463  -1.972  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.266   2.522  -2.020  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.071   2.583  -0.758  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.370   3.313  -2.945  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.152  -0.223  -3.214  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.449  -0.464  -4.442  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.423  -1.094  -3.309  0.00  0.00           C+0
HETATM   29  O   UNK     0       3.438  -0.665  -3.870  0.00  0.00           O+0
HETATM   30  C   UNK     0      -1.617   2.940  -1.489  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.589   3.224  -2.653  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.914   4.293  -1.185  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.430   2.528  -0.231  0.00  0.00           C+0
HETATM   34  O   UNK     0      -1.639   2.706   0.956  0.00  0.00           O+0
HETATM   35  C   UNK     0      -2.942   1.077  -0.260  0.00  0.00           C+0
HETATM   36  O   UNK     0      -3.603   0.849   1.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -1.813   0.040  -0.537  0.00  0.00           C+0
HETATM   38  O   UNK     0      -0.846   0.059   0.543  0.00  0.00           O+0
HETATM   39  C   UNK     0      -1.167  -0.600   1.680  0.00  0.00           C+0
HETATM   40  O   UNK     0      -2.190  -1.246   1.852  0.00  0.00           O+0
HETATM   41  C   UNK     0      -0.110  -0.413   2.708  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.053   0.331   2.460  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.021   0.469   3.457  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.834  -0.131   4.702  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.678  -0.868   4.956  0.00  0.00           C+0
HETATM   46  C   UNK     0      -0.293  -1.008   3.962  0.00  0.00           C+0
HETATM   47  H   UNK     0       4.026  -1.964   0.320  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.870  -0.754  -1.068  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.810  -3.629  -0.885  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.830  -3.357  -4.729  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.241  -3.183  -3.684  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.091  -4.497  -3.399  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.826  -4.042  -2.479  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.543  -2.978  -3.843  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.081  -2.316  -2.330  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.272  -5.290   1.228  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.794  -6.163   3.492  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.295  -5.511   4.665  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.906  -3.975   3.568  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.444  -3.090   1.317  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.870  -0.410  -1.107  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.046  -0.947  -3.378  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.723   0.668  -3.960  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.036   0.358  -2.849  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.150   1.879  -0.947  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.717   3.216  -2.944  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.216   2.148  -3.966  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.134   1.530  -4.046  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.403   2.620   0.107  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.731   1.714  -0.697  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.682   3.490  -0.761  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.033  -0.177  -5.173  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.057   3.447  -3.583  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.211   4.100  -2.428  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.284   2.409  -2.846  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.516   4.761  -2.092  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.618   5.010  -0.745  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.082   4.171  -0.482  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.287   3.202  -0.105  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.185   2.320   1.671  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.724   0.985  -1.017  0.00  0.00           H+0
HETATM   82  H   UNK     0      -3.538  -0.107   1.211  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.258  -0.961  -0.590  0.00  0.00           H+0
HETATM   84  H   UNK     0       1.213   0.815   1.500  0.00  0.00           H+0
HETATM   85  H   UNK     0       2.919   1.052   3.264  0.00  0.00           H+0
HETATM   86  H   UNK     0       2.587  -0.018   5.478  0.00  0.00           H+0
HETATM   87  H   UNK     0       0.530  -1.333   5.928  0.00  0.00           H+0
HETATM   88  H   UNK     0      -1.189  -1.591   4.168  0.00  0.00           H+0
CONECT    1    2   47   48                                                  
CONECT    2    1    3   49                                                  
CONECT    3    4   28    5    2                                             
CONECT    4    3   50   51   52                                             
CONECT    5    3    6   53   54                                             
CONECT    6   16    5    7   55                                             
CONECT    7    8    6                                                       
CONECT    8    7   10    9                                                  
CONECT    9    8                                                            
CONECT   10    8   11   15                                                  
CONECT   11   10   12   56                                                  
CONECT   12   11   13   57                                                  
CONECT   13   12   14   58                                                  
CONECT   14   13   15   59                                                  
CONECT   15   14   10   60                                                  
CONECT   16    6   17   26   61                                             
CONECT   17   18   16   37   19                                             
CONECT   18   17   62   63   64                                             
CONECT   19   65   20   30   17                                             
CONECT   20   19   21   66   67                                             
CONECT   21   22   20   26   68                                             
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23   69   70   71                                             
CONECT   25   23                                                            
CONECT   26   27   28   21   16                                             
CONECT   27   26   72                                                       
CONECT   28   26   29    3                                                  
CONECT   29   28                                                            
CONECT   30   33   31   19   32                                             
CONECT   31   30   73   74   75                                             
CONECT   32   30   76   77   78                                             
CONECT   33   35   30   34   79                                             
CONECT   34   33   80                                                       
CONECT   35   33   37   36   81                                             
CONECT   36   35   82                                                       
CONECT   37   35   38   17   83                                             
CONECT   38   39   37                                                       
CONECT   39   38   41   40                                                  
CONECT   40   39                                                            
CONECT   41   39   42   46                                                  
CONECT   42   41   43   84                                                  
CONECT   43   42   44   85                                                  
CONECT   44   43   45   86                                                  
CONECT   45   44   46   87                                                  
CONECT   46   45   41   88                                                  
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    2                                                            
CONECT   50    4                                                            
CONECT   51    4                                                            
CONECT   52    4                                                            
CONECT   53    5                                                            
CONECT   54    5                                                            
CONECT   55    6                                                            
CONECT   56   11                                                            
CONECT   57   12                                                            
CONECT   58   13                                                            
CONECT   59   14                                                            
CONECT   60   15                                                            
CONECT   61   16                                                            
CONECT   62   18                                                            
CONECT   63   18                                                            
CONECT   64   18                                                            
CONECT   65   19                                                            
CONECT   66   20                                                            
CONECT   67   20                                                            
CONECT   68   21                                                            
CONECT   69   24                                                            
CONECT   70   24                                                            
CONECT   71   24                                                            
CONECT   72   27                                                            
CONECT   73   31                                                            
CONECT   74   31                                                            
CONECT   75   31                                                            
CONECT   76   32                                                            
CONECT   77   32                                                            
CONECT   78   32                                                            
CONECT   79   33                                                            
CONECT   80   34                                                            
CONECT   81   35                                                            
CONECT   82   36                                                            
CONECT   83   37                                                            
CONECT   84   42                                                            
CONECT   85   43                                                            
CONECT   86   44                                                            
CONECT   87   45                                                            
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

C₃₆H₄₂O₁₀

Average Mass

634.7220 Da

Monoisotopic Mass

634.27780 Da

IUPAC Name

(2R,4R,4aS,4bS,5R,6S,7S,8aS,10R,10aR)-10-(acetyloxy)-5-(benzoyloxy)-2-ethenyl-6,7,10a-trihydroxy-2,4b,8,8-tetramethyl-1-oxo-tetradecahydrophenanthren-4-yl benzoate

Traditional Name

(2R,4R,4aS,4bS,5R,6S,7S,8aS,10R,10aR)-10-(acetyloxy)-5-(benzoyloxy)-2-ethenyl-6,7,10a-trihydroxy-2,4b,8,8-tetramethyl-1-oxo-octahydro-3H-phenanthren-4-yl benzoate

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])[C@@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]2([H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]3(O[H])C(=O)[C@](C([H])=C([H])[H])(C([H])([H])[H])C([H])([H])[C@@]([H])(OC(=O)C4=C([H])C([H])=C([H])C([H])=C4[H])[C@]3([H])[C@@]2(C([H])([H])[H])[C@@]1([H])OC(=O)C1=C([H])C([H])=C([H])C([H])=C1[H]

InChI Identifier

InChI=1S/C36H42O10/c1-7-34(5)19-23(45-30(40)21-14-10-8-11-15-21)27-35(6)24(18-25(44-20(2)37)36(27,43)32(34)42)33(3,4)28(39)26(38)29(35)46-31(41)22-16-12-9-13-17-22/h7-17,23-29,38-39,43H,1,18-19H2,2-6H3/t23-,24+,25-,26+,27-,28-,29+,34+,35+,36+/m1/s1

InChI Key

XZOHHNDEJRVJSL-KXWDHPLKSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, 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
Orthosiphon aristatus	LOTUS Database	35616633
Orthosiphon stamineus	JEOL database	Awale, S., et al, J. Nat. Prod. 64, 592 (2001)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Diterpenoid
Pimarane diterpenoid
Hydrophenanthrene
Phenanthrene
Benzoate ester
Benzoic acid or derivatives
Tricarboxylic acid or derivatives
Benzoyl
Cyclitol or derivatives
Benzenoid
Monocyclic benzene moiety
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Ketone
Carboxylic acid ester
Polyol
Carboxylic acid derivative
Alcohol
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.34	ALOGPS
logP	4.83	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	11.79	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	156.66 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	165.78 m³·mol⁻¹	ChemAxon
Polarizability	64.85 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

8230384

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10054824

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Awale S, Tezuka Y, Banskota AH, Kouda K, Tun KM, Kadota S: Five novel highly oxygenated diterpenes of Orthosiphon stamineus from Myanmar. J Nat Prod. 2001 May;64(5):592-6. doi: 10.1021/np000607t. [PubMed:11374950 ]
Awale, S., et al. (2001). Awale, S., et al, J. Nat. Prod. 64, 592 (2001). J. Nat. Prod..

Showing NP-Card for Orthosiphol K (NP0025624)

MOL for NP0025624 (Orthosiphol K)

3D MOL for NP0025624 (Orthosiphol K)

3D SDF for NP0025624 (Orthosiphol K)

3D-SDF for NP0025624 (Orthosiphol K)

PDB for NP0025624 (Orthosiphol K)

3D PDB for NP0025624 (Orthosiphol K)

SMILES for NP0025624 (Orthosiphol K)

INCHI for NP0025624 (Orthosiphol K)

Structure for NP0025624 (Orthosiphol K)

3D Structure for NP0025624 (Orthosiphol K)