NP-MRD: Showing NP-Card for Hongencaotone (NP0025806)

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Record Information

Version

1.0

Created at

2021-06-19 17:49:50 UTC

Updated at

2021-06-29 23:50:58 UTC

NP-MRD ID

NP0025806

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Hongencaotone

Provided By

JEOL Database JEOL Logo

Description

Hongencaotone is found in Salvia prionitis. It was first documented in 2001 (PMID: 11473439). Based on a literature review very few articles have been published on hongencaotone (PMID: 33651529) (PMID: 33079503) (PMID: 26389513) (PMID: 26389498).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119493D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306192119493D          

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 14 57  1  0  0  0  0
 14 58  1  0  0  0  0
 14 59  1  0  0  0  0
 15 60  1  0  0  0  0
 15 61  1  0  0  0  0
 15 62  1  0  0  0  0
 25 73  1  0  0  0  0
 25 74  1  0  0  0  0
 25 75  1  0  0  0  0
 26 76  1  0  0  0  0
 26 77  1  0  0  0  0
 26 78  1  0  0  0  0
 20 64  1  0  0  0  0
 20 65  1  0  0  0  0
 20 66  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0025806

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(C([H])=C(C1=O)C([H])(C([H])([H])[H])C([H])([H])[H])=C([H])[C@@]1([H])OC3=C(O[C@@]11[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])[H])C(=C([H])C1=C3[C@]2(C(=C([H])C1=O)C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C40H50O5/c1-21(2)24-17-23-18-29-40(37(7,8)14-12-16-39(40,10)30(23)33(43)32(24)42)45-34-25(22(3)4)19-26-27(41)20-28-36(5,6)13-11-15-38(28,9)31(26)35(34)44-29/h17-22,29,43H,11-16H2,1-10H3/t29-,38-,39+,40+/m1/s1

> <INCHI_KEY>
FDZOSTAWHXJLCT-TURKYLLISA-N

> <FORMULA>
C40H50O5

> <MOLECULAR_WEIGHT>
610.835

> <EXACT_MASS>
610.36582471

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
70.33918907318754

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,14R,18R,26S)-24-hydroxy-10,10,14,26,30,30-hexamethyl-4,22-bis(propan-2-yl)-2,17-dioxaheptacyclo[16.12.0.0^{1,26}.0^{3,16}.0^{6,15}.0^{9,14}.0^{20,25}]triaconta-3(16),4,6(15),8,19,21,24-heptaene-7,23-dione

> <ALOGPS_LOGP>
8.01

> <JCHEM_LOGP>
8.695382678

> <ALOGPS_LOGS>
-6.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.263802842933277

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.230653753570204

> <JCHEM_PKA_STRONGEST_BASIC>
-3.690772030458665

> <JCHEM_POLAR_SURFACE_AREA>
72.83000000000001

> <JCHEM_REFRACTIVITY>
181.30970000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.85e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,14R,18R,26S)-24-hydroxy-4,22-diisopropyl-10,10,14,26,30,30-hexamethyl-2,17-dioxaheptacyclo[16.12.0.0^{1,26}.0^{3,16}.0^{6,15}.0^{9,14}.0^{20,25}]triaconta-3(16),4,6(15),8,19,21,24-heptaene-7,23-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 95101  0  0  0  0  0  0  0  0999 V2000
   -4.6057   -4.8116    1.7620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1142   -5.1501    1.6456 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4505   -5.0385    3.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3599   -4.3173    0.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6913   -3.0834    0.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8785   -2.3427   -0.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1304   -1.0321   -0.8945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2914   -0.0900   -1.7228 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0702    1.0991   -0.9545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1424    0.9428    0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8294   -0.0712   -0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7159   -0.3230    1.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7363   -1.4511    0.9319 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2791   -2.6388    1.7823 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1455   -1.0026    1.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5990    0.4698    2.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6693    1.5237    2.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2055    1.8166    1.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2244    2.9910    1.2795 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6058    2.3317    1.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2138    3.8302   -0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0323    5.1141    0.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5446    6.0199    1.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5812    5.3575    2.5260 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0299    5.2828    3.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8416    6.3515    3.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9233    3.9467    2.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0881    3.5712    3.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6545    2.3066    3.4638 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2693    1.9586    4.4651 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9883   -0.8440   -1.1705 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0322   -0.6898   -2.2630 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7663    0.2162   -3.3660 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2988    1.5679   -2.8109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1334    0.6142   -4.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0252   -0.5259   -3.8888 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7523   -1.9382   -4.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2413   -2.1993   -2.7315 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.7239   -6.0423    0.3709 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7679   -3.8162    2.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0696   -6.2009    1.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2888   -2.9879    1.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2191   -2.3781    2.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4622   -0.1342    0.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8669   -1.8080    1.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2100   -0.7342    2.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4281    3.0462    1.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6392    1.8029    2.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1770    4.0849   -0.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0977    4.8902    0.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9322    5.6390   -0.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5162    6.3283    0.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1458    6.9385    1.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4092    6.2820    3.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0889    4.6769    3.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7324    4.8714    2.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2485    7.3656    3.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9516    6.0741    4.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2280    6.4090    3.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1194    4.1749    4.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4892    2.2279   -2.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9955    1.2064   -4.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5010   -0.2313   -5.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4223    1.2379   -5.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7823   -0.5748   -3.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7033   -2.4071   -4.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8098   -2.9339   -2.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9587   -2.1506   -4.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2100   -1.7458   -3.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6740   -3.4069   -3.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5799   -5.8254   -1.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  0
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  2  3  1  0
 10 18  1  0
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 33 34  1  1
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 24 25  1  1
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 37 88  1  0
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  8 55  1  6
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 28 79  1  0
 23 71  1  0
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 21 67  1  0
 21 68  1  0
  2 49  1  6
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  1 48  1  0
  3 50  1  0
  3 51  1  0
  3 52  1  0
 43 95  1  0
 34 80  1  0
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 35 83  1  0
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 25 73  1  0
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 20 65  1  0
 20 66  1  0
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      -4.606  -4.812   1.762  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.114  -5.150   1.646  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.450  -5.038   3.022  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.360  -4.317   0.627  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.691  -3.083   0.213  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.879  -2.343  -0.739  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.130  -1.032  -0.895  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.291  -0.090  -1.723  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.070   1.099  -0.955  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.142   0.943   0.046  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.829  -0.071  -0.053  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.716  -0.323   1.001  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.736  -1.451   0.932  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.279  -2.639   1.782  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.146  -1.003   1.334  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.599   0.470   2.146  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.669   1.524   2.218  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.206   1.817   1.161  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.224   2.991   1.280  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.606   2.332   1.509  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.214   3.830  -0.031  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.032   5.114   0.019  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.545   6.020   1.132  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.581   5.357   2.526  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.030   5.283   3.055  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.842   6.351   3.470  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.923   3.947   2.478  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.088   3.571   3.464  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.655   2.307   3.464  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.269   1.959   4.465  0.00  0.00           O+0
HETATM   31  O   UNK     0       0.988  -0.844  -1.171  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.032  -0.690  -2.263  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.766   0.216  -3.366  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.299   1.568  -2.811  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.133   0.614  -4.558  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.025  -0.526  -3.889  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.752  -1.938  -4.372  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.085  -2.790  -3.297  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.241  -2.199  -2.732  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.325  -2.366  -3.834  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.814  -3.006  -1.511  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.456  -4.249  -1.119  0.00  0.00           C+0
HETATM   43  O   UNK     0       0.529  -4.997  -1.735  0.00  0.00           O+0
HETATM   44  C   UNK     0      -1.151  -4.944   0.016  0.00  0.00           C+0
HETATM   45  O   UNK     0      -0.724  -6.042   0.371  0.00  0.00           O+0
HETATM   46  H   UNK     0      -5.110  -5.533   2.414  0.00  0.00           H+0
HETATM   47  H   UNK     0      -5.097  -4.852   0.784  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.768  -3.816   2.189  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.070  -6.201   1.330  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.400  -5.348   2.986  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.485  -4.010   3.399  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.959  -5.680   3.749  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.560  -2.582   0.630  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.945  -0.560  -0.350  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.931   0.214  -2.557  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.822  -1.806  -0.102  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.977  -3.477   1.682  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.289  -2.988   1.469  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.219  -2.378   2.845  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.462  -0.134   0.746  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.867  -1.808   1.157  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.210  -0.734   2.393  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.245   0.279   3.003  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.850   1.599   0.735  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.428   3.046   1.498  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.639   1.803   2.470  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.612   3.264  -0.877  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.177   4.085  -0.293  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.098   4.890   0.133  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.932   5.639  -0.939  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.516   6.328   0.897  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.146   6.939   1.131  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.409   6.282   3.303  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.089   4.677   3.966  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.732   4.871   2.329  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.248   7.366   3.370  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.952   6.074   4.525  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.228   6.409   3.236  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.119   4.175   4.339  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.001   1.433  -1.983  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.489   2.228  -2.488  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.848   2.116  -3.587  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.996   1.206  -4.236  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.501  -0.231  -5.133  0.00  0.00           H+0
HETATM   85  H   UNK     0       0.422   1.238  -5.270  0.00  0.00           H+0
HETATM   86  H   UNK     0       2.782  -0.575  -3.094  0.00  0.00           H+0
HETATM   87  H   UNK     0       2.488   0.041  -4.707  0.00  0.00           H+0
HETATM   88  H   UNK     0       2.703  -2.407  -4.654  0.00  0.00           H+0
HETATM   89  H   UNK     0       1.150  -1.918  -5.286  0.00  0.00           H+0
HETATM   90  H   UNK     0       1.810  -2.934  -2.485  0.00  0.00           H+0
HETATM   91  H   UNK     0       0.903  -3.776  -3.744  0.00  0.00           H+0
HETATM   92  H   UNK     0      -0.959  -2.151  -4.838  0.00  0.00           H+0
HETATM   93  H   UNK     0      -2.210  -1.746  -3.666  0.00  0.00           H+0
HETATM   94  H   UNK     0      -1.674  -3.407  -3.882  0.00  0.00           H+0
HETATM   95  H   UNK     0       0.580  -5.825  -1.211  0.00  0.00           H+0
CONECT    1    2   46   47   48                                             
CONECT    2    4    1    3   49                                             
CONECT    3    2   50   51   52                                             
CONECT    4    2    5   44                                                  
CONECT    5    6    4   53                                                  
CONECT    6    7   41    5                                                  
CONECT    7    8    6   54                                                  
CONECT    8    9   32    7   55                                             
CONECT    9    8   10                                                       
CONECT   10   11    9   18                                                  
CONECT   11   31   10   12                                                  
CONECT   12   11   16   13                                                  
CONECT   13   12   14   15   56                                             
CONECT   14   13   57   58   59                                             
CONECT   15   13   60   61   62                                             
CONECT   16   12   17   63                                                  
CONECT   17   18   29   16                                                  
CONECT   18   17   19   10                                                  
CONECT   19   18   27   21   20                                             
CONECT   20   19   64   65   66                                             
CONECT   21   19   22   67   68                                             
CONECT   22   23   21   69   70                                             
CONECT   23   24   22   71   72                                             
CONECT   24   27   23   25   26                                             
CONECT   25   24   73   74   75                                             
CONECT   26   24   76   77   78                                             
CONECT   27   28   19   24                                                  
CONECT   28   29   27   79                                                  
CONECT   29   17   28   30                                                  
CONECT   30   29                                                            
CONECT   31   11   32                                                       
CONECT   32   33   39    8   31                                             
CONECT   33   36   32   34   35                                             
CONECT   34   33   80   81   82                                             
CONECT   35   33   83   84   85                                             
CONECT   36   33   37   86   87                                             
CONECT   37   36   38   88   89                                             
CONECT   38   39   37   90   91                                             
CONECT   39   38   32   41   40                                             
CONECT   40   39   92   93   94                                             
CONECT   41   39    6   42                                                  
CONECT   42   43   41   44                                                  
CONECT   43   42   95                                                       
CONECT   44   45    4   42                                                  
CONECT   45   44                                                            
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    2                                                            
CONECT   50    3                                                            
CONECT   51    3                                                            
CONECT   52    3                                                            
CONECT   53    5                                                            
CONECT   54    7                                                            
CONECT   55    8                                                            
CONECT   56   13                                                            
CONECT   57   14                                                            
CONECT   58   14                                                            
CONECT   59   14                                                            
CONECT   60   15                                                            
CONECT   61   15                                                            
CONECT   62   15                                                            
CONECT   63   16                                                            
CONECT   64   20                                                            
CONECT   65   20                                                            
CONECT   66   20                                                            
CONECT   67   21                                                            
CONECT   68   21                                                            
CONECT   69   22                                                            
CONECT   70   22                                                            
CONECT   71   23                                                            
CONECT   72   23                                                            
CONECT   73   25                                                            
CONECT   74   25                                                            
CONECT   75   25                                                            
CONECT   76   26                                                            
CONECT   77   26                                                            
CONECT   78   26                                                            
CONECT   79   28                                                            
CONECT   80   34                                                            
CONECT   81   34                                                            
CONECT   82   34                                                            
CONECT   83   35                                                            
CONECT   84   35                                                            
CONECT   85   35                                                            
CONECT   86   36                                                            
CONECT   87   36                                                            
CONECT   88   37                                                            
CONECT   89   37                                                            
CONECT   90   38                                                            
CONECT   91   38                                                            
CONECT   92   40                                                            
CONECT   93   40                                                            
CONECT   94   40                                                            
CONECT   95   43                                                            
MASTER        0    0    0    0    0    0    0    0   95    0  202    0
END

RDKit          3D

95101  0  0  0  0  0  0  0  0999 V2000
   -4.6057   -4.8116    1.7620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1142   -5.1501    1.6456 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4505   -5.0385    3.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3599   -4.3173    0.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6913   -3.0834    0.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8785   -2.3427   -0.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1304   -1.0321   -0.8945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2914   -0.0900   -1.7228 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0702    1.0991   -0.9545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1424    0.9428    0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8294   -0.0712   -0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7159   -0.3230    1.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7363   -1.4511    0.9319 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2791   -2.6388    1.7823 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1455   -1.0026    1.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5990    0.4698    2.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6693    1.5237    2.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2055    1.8166    1.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2244    2.9910    1.2795 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6058    2.3317    1.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2138    3.8302   -0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0323    5.1141    0.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5446    6.0199    1.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5812    5.3575    2.5260 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0299    5.2828    3.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8416    6.3515    3.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9233    3.9467    2.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0881    3.5712    3.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6545    2.3066    3.4638 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2693    1.9586    4.4651 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9883   -0.8440   -1.1705 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0322   -0.6898   -2.2630 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7663    0.2162   -3.3660 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2988    1.5679   -2.8109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1334    0.6142   -4.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0252   -0.5259   -3.8888 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7523   -1.9382   -4.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0852   -2.7904   -3.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2413   -2.1993   -2.7315 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3255   -2.3663   -3.8343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8138   -3.0057   -1.5113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4564   -4.2487   -1.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5290   -4.9969   -1.7352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1515   -4.9438    0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7239   -6.0423    0.3709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1101   -5.5332    2.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0968   -4.8519    0.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7679   -3.8162    2.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0696   -6.2009    1.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4847   -4.0100    3.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9587   -5.6804    3.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5599   -2.5819    0.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9447   -0.5599   -0.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9312    0.2138   -2.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8222   -1.8056   -0.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9766   -3.4773    1.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2888   -2.9879    1.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2191   -2.3781    2.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4622   -0.1342    0.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8669   -1.8080    1.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2100   -0.7342    2.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2448    0.2793    3.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8505    1.5989    0.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4281    3.0462    1.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6392    1.8029    2.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6119    3.2644   -0.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1770    4.0849   -0.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0977    4.8902    0.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9322    5.6390   -0.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5162    6.3283    0.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1458    6.9385    1.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4092    6.2820    3.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0889    4.6769    3.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7324    4.8714    2.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2485    7.3656    3.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9516    6.0741    4.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9955    1.2064   -4.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5010   -0.2313   -5.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7823   -0.5748   -3.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4879    0.0412   -4.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7033   -2.4071   -4.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1503   -1.9181   -5.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8098   -2.9339   -2.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9032   -3.7757   -3.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9587   -2.1506   -4.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2100   -1.7458   -3.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6740   -3.4069   -3.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5799   -5.8254   -1.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  0
 18 17  2  0
 36 33  1  0
 33 32  1  0
 39 38  1  0
 39 32  1  0
 18 19  1  0
 17 29  1  0
 29 28  1  0
 28 27  2  0
 19 27  1  0
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 10 11  2  0
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 39 41  1  0
 32  8  1  0
 19 21  1  0
 27 24  1  0
 24 23  1  0
 23 22  1  0
 22 21  1  0
  8  7  1  0
 44 45  2  0
  7  6  2  0
  4  2  1  0
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  2  1  1  0
 37 36  1  0
  2  3  1  0
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 33 34  1  1
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 12 13  1  0
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 20 66  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₅₀O₅

Average Mass

610.8350 Da

Monoisotopic Mass

610.36582 Da

IUPAC Name

(1S,14R,18R,26S)-24-hydroxy-10,10,14,26,30,30-hexamethyl-4,22-bis(propan-2-yl)-2,17-dioxaheptacyclo[16.12.0.0^{1,26}.0^{3,16}.0^{6,15}.0^{9,14}.0^{20,25}]triaconta-3(16),4,6(15),8,19,21,24-heptaene-7,23-dione

Traditional Name

(1S,14R,18R,26S)-24-hydroxy-4,22-diisopropyl-10,10,14,26,30,30-hexamethyl-2,17-dioxaheptacyclo[16.12.0.0^{1,26}.0^{3,16}.0^{6,15}.0^{9,14}.0^{20,25}]triaconta-3(16),4,6(15),8,19,21,24-heptaene-7,23-dione

CAS Registry Number

Not Available

SMILES

[H]OC1=C2C(C([H])=C(C1=O)C([H])(C([H])([H])[H])C([H])([H])[H])=C([H])[C@@]1([H])OC3=C(O[C@@]11[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])[H])C(=C([H])C1=C3[C@]2(C(=C([H])C1=O)C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C40H50O5/c1-21(2)24-17-23-18-29-40(37(7,8)14-12-16-39(40,10)30(23)33(43)32(24)42)45-34-25(22(3)4)19-26-27(41)20-28-36(5,6)13-11-15-38(28,9)31(26)35(34)44-29/h17-22,29,43H,11-16H2,1-10H3/t29-,38-,39+,40+/m1/s1

InChI Key

FDZOSTAWHXJLCT-TURKYLLISA-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
Salvia prionitis	JEOL database	Li, M., et al, J. Nat. Prod. 64, 971 (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
Phenanthrene
Naphthalene
Cumene
Aryl ketone
Alkyl aryl ether
Benzenoid
Para-dioxin
Ketone
Cyclic ketone
Enol
Ether
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	8.01	ALOGPS
logP	8.7	ChemAxon
logS	-6.8	ALOGPS
pKa (Strongest Acidic)	9.23	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.83 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	181.31 m³·mol⁻¹	ChemAxon
Polarizability	70.34 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

8501864

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10326402

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Authors unspecified: Curcumin (Curcuma, Turmeric) and Cancer (PDQ(R)): Health Professional Version. 2002. [PubMed:33651529 ]
Authors unspecified: Cancer Therapy Interactions With Foods and Dietary Supplements (PDQ(R)): Health Professional Version. 2002. [PubMed:33079503 ]
Authors unspecified: Planning the Transition to End-of-Life Care in Advanced Cancer (PDQ(R)): Health Professional Version. 2002. [PubMed:26389513 ]
Authors unspecified: Childhood Central Nervous System Germ Cell Tumors Treatment (PDQ(R)): Health Professional Version. 2002. [PubMed:26389498 ]
Li M, Zhang JS, Chen MQ: A novel dimeric diterpene from Salvia prionitis. J Nat Prod. 2001 Jul;64(7):971-2. doi: 10.1021/np000350z. [PubMed:11473439 ]
Li, M., et al. (2001). Li, M., et al, J. Nat. Prod. 64, 971 (2001). J. Nat. Prod..

Showing NP-Card for Hongencaotone (NP0025806)

MOL for NP0025806 (Hongencaotone)

3D MOL for NP0025806 (Hongencaotone)

3D SDF for NP0025806 (Hongencaotone)

3D-SDF for NP0025806 (Hongencaotone)

PDB for NP0025806 (Hongencaotone)

3D PDB for NP0025806 (Hongencaotone)

SMILES for NP0025806 (Hongencaotone)

INCHI for NP0025806 (Hongencaotone)

Structure for NP0025806 (Hongencaotone)

3D Structure for NP0025806 (Hongencaotone)