NP-MRD: Showing NP-Card for tianmushanol (NP0033778)

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Record Information

Version

2.0

Created at

2021-06-20 17:42:01 UTC

Updated at

2021-06-30 00:03:46 UTC

NP-MRD ID

NP0033778

Secondary Accession Numbers

None

Natural Product Identification

Common Name

tianmushanol

Provided By

JEOL Database JEOL Logo

Description

tianmushanol is found in Chloranthus tianmushanensis. tianmushanol was first documented in 2008 (Wu, B., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202119423D          

 95104  0  0  0  0            999 V2000
    1.4783    0.3718    0.8800 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7174    1.3086    0.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1667    1.2393   -1.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0984    0.1561   -2.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3483    0.5060   -3.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8064   -0.4996   -4.4811 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2427   -0.8090   -5.3809 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2878   -1.7850   -3.8067 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1960   -2.3955   -2.8927 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6718   -3.6534   -2.0733 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5608   -4.5856   -1.9053 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8364   -4.4746   -2.6493 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1053   -5.9195   -2.2903 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7811   -4.8219   -1.5179 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2239   -4.2542   -0.2230 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4668   -5.2551    0.4557 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3330   -3.7303    0.7099 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7375   -3.1702    1.8890 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6148   -2.6685    2.7872 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205   -2.5675    2.6341 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8813   -2.1668    3.9762 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2682   -0.7820    4.3992 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9733   -2.9052    4.6457 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5688   -4.3297    4.4035 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1495   -4.3564    4.2311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3494   -5.6058    4.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3212   -6.6245    3.9348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8545   -5.5857    3.9877 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3514   -5.1229    2.6281 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5374   -3.6257    2.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5848   -2.8774    3.5322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6673   -3.2439    1.2694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7683   -1.8321    1.0363 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0088   -1.5022   -0.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7344   -1.7214   -0.5496 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2155   -2.6110    0.2056 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2920   -3.1275   -0.7365 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4638   -1.2762   -1.9581 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8294   -1.1068   -2.4457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6936   -1.0278   -1.3992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8644   -0.7070   -1.4740 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9226    0.2279   -5.2181 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6950    1.1736   -6.3656 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7700    1.7183   -4.9559 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5523    1.9113   -4.0348 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6788    2.3265   -4.8831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7953    2.9463   -2.9006 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5411    4.2922   -3.3447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1012    2.6329   -1.6647 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4825    2.8147   -1.8993 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2720    3.4913   -0.5985 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6988    2.7266    0.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0806    3.1552    1.5042 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8982   -0.4439    0.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3383    0.8706    1.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8498   -0.0135    1.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0868   -0.7218   -4.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2034   -1.5991   -3.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5392   -2.4993   -4.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5807   -2.7517   -3.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4744   -4.0451   -1.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4186   -5.3475   -1.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7660   -5.1107   -2.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2517   -4.1372   -3.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7126   -6.5010   -2.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3420   -6.5156   -1.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8373   -4.6440   -1.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0652   -5.9976    0.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9369   -2.9685    0.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9836   -4.5610    1.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1147   -0.0743    3.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6753   -0.4327    5.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3225   -0.7494    4.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4842   -2.4555    5.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8325   -4.9140    5.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0629   -4.7787    3.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1868   -6.6168    4.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2406   -4.9958    4.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6566   -5.4293    1.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3315   -5.5704    2.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3663   -1.2380    1.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8313   -1.5925    0.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3234   -3.4634    0.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6473   -2.0889    1.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9531   -2.2870   -0.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9027   -0.2158   -5.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5326    1.3731   -7.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7529    1.1195   -6.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6460    2.2893   -4.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4873    3.2626   -5.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5793    2.4589   -4.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9470    1.5861   -5.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8503    2.9242   -2.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7439    4.8815   -2.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5457    3.6134   -2.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
 17 15  1  0  0  0  0
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M  END

     RDKit          3D

 95104  0  0  0  0  0  0  0  0999 V2000
    1.4783    0.3718    0.8800 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7174    1.3086    0.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5608   -4.5856   -1.9053 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7811   -4.8219   -1.5179 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202119423D          

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 14 67  1  6  0  0  0
  8 58  1  0  0  0  0
  8 59  1  0  0  0  0
 43 87  1  0  0  0  0
 43 88  1  0  0  0  0
 46 90  1  0  0  0  0
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 46 92  1  0  0  0  0
 48 94  1  0  0  0  0
 50 95  1  0  0  0  0
 11 61  1  0  0  0  0
 11 62  1  0  0  0  0
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 13 65  1  0  0  0  0
 13 66  1  0  0  0  0
 16 68  1  0  0  0  0
 33 81  1  0  0  0  0
 33 82  1  0  0  0  0
 22 71  1  0  0  0  0
 22 72  1  0  0  0  0
 22 73  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0033778

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])[C@]2(O[H])OC(=O)C(=C2C2=C3[C@](O[H])(C([H])([H])[C@]4([H])[C@]22OC(=O)C5=C2C([H])([H])[C@@]2([H])[C@](O[H])(C([H])([H])OC(=O)\C(=C([H])/C([H])([H])OC(=O)C([H])([H])C([H])([H])C(=O)OC5([H])[H])C([H])([H])[H])[C@@]5([H])C([H])([H])[C@@]5([H])[C@]42C([H])([H])[H])[C@@]2([H])C([H])([H])[C@@]2([H])[C@]13C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C39H42O14/c1-15-7-8-49-25(40)5-6-26(41)50-13-17-18-11-23-34(3,19-9-22(19)37(23,47)14-51-30(15)42)24-12-36(46)21-10-20(21)35(4)29(36)28(38(18,24)52-32(17)44)27-16(2)31(43)53-39(27,48)33(35)45/h7,19-24,33,45-48H,5-6,8-14H2,1-4H3/b15-7-/t19-,20-,21+,22+,23-,24+,33-,34+,35+,36+,37+,38+,39-/m1/s1

> <INCHI_KEY>
VAOZXVGMCZGLOH-PJYBZGDQSA-N

> <FORMULA>
C39H42O14

> <MOLECULAR_WEIGHT>
734.751

> <EXACT_MASS>
734.257456032

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
72.5881400524766

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,4S,5S,7R,8S,9R,10R,16R,28Z,33S,34S,36R,37R)-4,9,10,33-tetrahydroxy-1,8,13,29-tetramethyl-11,17,21,26,31-pentaoxadecacyclo[17.17.3.1^{4,8}.0^{2,16}.0^{5,7}.0^{10,14}.0^{16,39}.0^{33,37}.0^{34,36}.0^{15,40}]tetraconta-13,15(40),19(39),28-tetraene-12,18,22,25,30-pentone

> <ALOGPS_LOGP>
1.12

> <JCHEM_LOGP>
0.37001584866666404

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.144163027568005

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.280872425323128

> <JCHEM_PKA_STRONGEST_BASIC>
-3.275099914847819

> <JCHEM_POLAR_SURFACE_AREA>
212.41999999999996

> <JCHEM_REFRACTIVITY>
178.29350000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.42e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,4S,5S,7R,8S,9R,10R,16R,28Z,33S,34S,36R,37R)-4,9,10,33-tetrahydroxy-1,8,13,29-tetramethyl-11,17,21,26,31-pentaoxadecacyclo[17.17.3.1^{4,8}.0^{2,16}.0^{5,7}.0^{10,14}.0^{16,39}.0^{33,37}.0^{34,36}.0^{15,40}]tetraconta-13,15(40),19(39),28-tetraene-12,18,22,25,30-pentone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 95104  0  0  0  0  0  0  0  0999 V2000
    1.4783    0.3718    0.8800 C   0  0  0  0  0  0  0  0  0  0  0  0
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 37 85  1  6
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  1 54  1  0
  1 55  1  0
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 36 83  1  0
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 12 64  1  6
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 22 71  1  0
 22 72  1  0
 22 73  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       1.478   0.372   0.880  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.717   1.309   0.029  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.167   1.239  -1.189  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.098   0.156  -2.167  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.348   0.506  -3.451  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.806  -0.500  -4.481  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.243  -0.809  -5.381  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.288  -1.785  -3.807  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.196  -2.396  -2.893  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.672  -3.653  -2.073  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.561  -4.586  -1.905  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.836  -4.475  -2.649  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.105  -5.920  -2.290  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.781  -4.822  -1.518  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.224  -4.254  -0.223  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.467  -5.255   0.456  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.333  -3.730   0.710  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.737  -3.170   1.889  0.00  0.00           O+0
HETATM   19  C   UNK     0       3.615  -2.668   2.787  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.821  -2.567   2.634  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.881  -2.167   3.976  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.268  -0.782   4.399  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.973  -2.905   4.646  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.569  -4.330   4.404  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.150  -4.356   4.231  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.349  -5.606   4.040  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.321  -6.625   3.935  0.00  0.00           O+0
HETATM   28  C   UNK     0      -1.855  -5.586   3.988  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.351  -5.123   2.628  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.537  -3.626   2.568  0.00  0.00           C+0
HETATM   31  O   UNK     0      -2.585  -2.877   3.532  0.00  0.00           O+0
HETATM   32  O   UNK     0      -2.667  -3.244   1.269  0.00  0.00           O+0
HETATM   33  C   UNK     0      -2.768  -1.832   1.036  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.009  -1.502  -0.197  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.734  -1.721  -0.550  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.216  -2.611   0.206  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.292  -3.127  -0.737  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.464  -1.276  -1.958  0.00  0.00           C+0
HETATM   39  O   UNK     0      -1.829  -1.107  -2.446  0.00  0.00           O+0
HETATM   40  C   UNK     0      -2.694  -1.028  -1.399  0.00  0.00           C+0
HETATM   41  O   UNK     0      -3.864  -0.707  -1.474  0.00  0.00           O+0
HETATM   42  C   UNK     0       1.923   0.228  -5.218  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.695   1.174  -6.366  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.770   1.718  -4.956  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.552   1.911  -4.035  0.00  0.00           C+0
HETATM   46  C   UNK     0      -0.679   2.326  -4.883  0.00  0.00           C+0
HETATM   47  C   UNK     0       0.795   2.946  -2.901  0.00  0.00           C+0
HETATM   48  O   UNK     0       0.541   4.292  -3.345  0.00  0.00           O+0
HETATM   49  C   UNK     0      -0.101   2.633  -1.665  0.00  0.00           C+0
HETATM   50  O   UNK     0      -1.482   2.815  -1.899  0.00  0.00           O+0
HETATM   51  O   UNK     0       0.272   3.491  -0.599  0.00  0.00           O+0
HETATM   52  C   UNK     0       0.699   2.727   0.430  0.00  0.00           C+0
HETATM   53  O   UNK     0       1.081   3.155   1.504  0.00  0.00           O+0
HETATM   54  H   UNK     0       1.898  -0.444   0.292  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.338   0.871   1.341  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.850  -0.014   1.687  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.087  -0.722  -4.903  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.203  -1.599  -3.231  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.539  -2.499  -4.600  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.581  -2.752  -3.587  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.474  -4.045  -1.645  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.419  -5.348  -1.135  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.766  -5.111  -2.846  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.252  -4.137  -3.586  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.713  -6.501  -2.978  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.342  -6.516  -1.807  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.837  -4.644  -1.675  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.065  -5.998   0.650  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.937  -2.969   0.202  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.984  -4.561   1.010  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.115  -0.074   3.579  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.675  -0.433   5.251  0.00  0.00           H+0
HETATM   73  H   UNK     0       4.322  -0.749   4.693  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.484  -2.455   5.509  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.833  -4.914   5.294  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.063  -4.779   3.538  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.187  -6.617   4.161  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.241  -4.996   4.826  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.657  -5.429   1.838  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.332  -5.570   2.428  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.366  -1.238   1.865  0.00  0.00           H+0
HETATM   82  H   UNK     0      -3.831  -1.593   0.933  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.323  -3.463   0.627  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.647  -2.089   1.057  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.953  -2.287  -0.997  0.00  0.00           H+0
HETATM   86  H   UNK     0       2.903  -0.216  -5.105  0.00  0.00           H+0
HETATM   87  H   UNK     0       2.533   1.373  -7.027  0.00  0.00           H+0
HETATM   88  H   UNK     0       0.753   1.119  -6.896  0.00  0.00           H+0
HETATM   89  H   UNK     0       2.646   2.289  -4.678  0.00  0.00           H+0
HETATM   90  H   UNK     0      -0.487   3.263  -5.420  0.00  0.00           H+0
HETATM   91  H   UNK     0      -1.579   2.459  -4.280  0.00  0.00           H+0
HETATM   92  H   UNK     0      -0.947   1.586  -5.642  0.00  0.00           H+0
HETATM   93  H   UNK     0       1.850   2.924  -2.594  0.00  0.00           H+0
HETATM   94  H   UNK     0       0.744   4.882  -2.592  0.00  0.00           H+0
HETATM   95  H   UNK     0      -1.546   3.613  -2.454  0.00  0.00           H+0
CONECT    1    2   54   55   56                                             
CONECT    2    1    3   52                                                  
CONECT    3    4   49    2                                                  
CONECT    4    5    3   38                                                  
CONECT    5    4   45    6                                                  
CONECT    6    7    8   42    5                                             
CONECT    7    6   57                                                       
CONECT    8    6    9   58   59                                             
CONECT    9   10   38    8   60                                             
CONECT   10    9   37   12   11                                             
CONECT   11   10   61   62   63                                             
CONECT   12   10   14   13   64                                             
CONECT   13   12   14   65   66                                             
CONECT   14   12   15   13   67                                             
CONECT   15   17   14   37   16                                             
CONECT   16   15   68                                                       
CONECT   17   15   18   69   70                                             
CONECT   18   17   19                                                       
CONECT   19   21   18   20                                                  
CONECT   20   19                                                            
CONECT   21   19   23   22                                                  
CONECT   22   21   71   72   73                                             
CONECT   23   21   24   74                                                  
CONECT   24   23   25   75   76                                             
CONECT   25   26   24                                                       
CONECT   26   25   28   27                                                  
CONECT   27   26                                                            
CONECT   28   26   29   77   78                                             
CONECT   29   28   30   79   80                                             
CONECT   30   29   32   31                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   34   32   81   82                                             
CONECT   34   35   40   33                                                  
CONECT   35   36   38   34                                                  
CONECT   36   37   35   83   84                                             
CONECT   37   36   10   15   85                                             
CONECT   38    9   35    4   39                                             
CONECT   39   40   38                                                       
CONECT   40   34   39   41                                                  
CONECT   41   40                                                            
CONECT   42   43   44    6   86                                             
CONECT   43   44   42   87   88                                             
CONECT   44   43   45   42   89                                             
CONECT   45   47   46    5   44                                             
CONECT   46   45   90   91   92                                             
CONECT   47   45   49   48   93                                             
CONECT   48   47   94                                                       
CONECT   49   47    3   51   50                                             
CONECT   50   49   95                                                       
CONECT   51   52   49                                                       
CONECT   52    2   51   53                                                  
CONECT   53   52                                                            
CONECT   54    1                                                            
CONECT   55    1                                                            
CONECT   56    1                                                            
CONECT   57    7                                                            
CONECT   58    8                                                            
CONECT   59    8                                                            
CONECT   60    9                                                            
CONECT   61   11                                                            
CONECT   62   11                                                            
CONECT   63   11                                                            
CONECT   64   12                                                            
CONECT   65   13                                                            
CONECT   66   13                                                            
CONECT   67   14                                                            
CONECT   68   16                                                            
CONECT   69   17                                                            
CONECT   70   17                                                            
CONECT   71   22                                                            
CONECT   72   22                                                            
CONECT   73   22                                                            
CONECT   74   23                                                            
CONECT   75   24                                                            
CONECT   76   24                                                            
CONECT   77   28                                                            
CONECT   78   28                                                            
CONECT   79   29                                                            
CONECT   80   29                                                            
CONECT   81   33                                                            
CONECT   82   33                                                            
CONECT   83   36                                                            
CONECT   84   36                                                            
CONECT   85   37                                                            
CONECT   86   42                                                            
CONECT   87   43                                                            
CONECT   88   43                                                            
CONECT   89   44                                                            
CONECT   90   46                                                            
CONECT   91   46                                                            
CONECT   92   46                                                            
CONECT   93   47                                                            
CONECT   94   48                                                            
CONECT   95   50                                                            
MASTER        0    0    0    0    0    0    0    0   95    0  208    0
END

RDKit          3D

95104  0  0  0  0  0  0  0  0999 V2000
    1.4783    0.3718    0.8800 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7174    1.3086    0.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1667    1.2393   -1.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0984    0.1561   -2.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3483    0.5060   -3.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8064   -0.4996   -4.4811 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2427   -0.8090   -5.3809 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2878   -1.7850   -3.8067 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1960   -2.3955   -2.8927 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6718   -3.6534   -2.0733 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5608   -4.5856   -1.9053 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8364   -4.4746   -2.6493 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1053   -5.9195   -2.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7811   -4.8219   -1.5179 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2239   -4.2542   -0.2230 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4668   -5.2551    0.4557 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3330   -3.7303    0.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7375   -3.1702    1.8890 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6148   -2.6685    2.7872 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205   -2.5675    2.6341 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8813   -2.1668    3.9762 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2682   -0.7820    4.3992 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9733   -2.9052    4.6457 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5688   -4.3297    4.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1495   -4.3564    4.2311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3494   -5.6058    4.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3212   -6.6245    3.9348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8545   -5.5857    3.9877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3514   -5.1229    2.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5374   -3.6257    2.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5848   -2.8774    3.5322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6673   -3.2439    1.2694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7683   -1.8321    1.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0088   -1.5022   -0.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7344   -1.7214   -0.5496 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2155   -2.6110    0.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2920   -3.1275   -0.7365 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4638   -1.2762   -1.9581 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8294   -1.1068   -2.4457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6936   -1.0278   -1.3992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8644   -0.7070   -1.4740 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9226    0.2279   -5.2181 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6950    1.1736   -6.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7700    1.7183   -4.9559 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5523    1.9113   -4.0348 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6788    2.3265   -4.8831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7953    2.9463   -2.9006 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5411    4.2922   -3.3447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1012    2.6329   -1.6647 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4825    2.8147   -1.8993 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2720    3.4913   -0.5985 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6988    2.7266    0.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0806    3.1552    1.5042 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8982   -0.4439    0.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3383    0.8706    1.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8498   -0.0135    1.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0868   -0.7218   -4.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2034   -1.5991   -3.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5392   -2.4993   -4.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5807   -2.7517   -3.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4744   -4.0451   -1.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4186   -5.3475   -1.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7660   -5.1107   -2.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2517   -4.1372   -3.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7126   -6.5010   -2.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3420   -6.5156   -1.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8373   -4.6440   -1.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0652   -5.9976    0.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9369   -2.9685    0.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9836   -4.5610    1.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1147   -0.0743    3.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6753   -0.4327    5.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3225   -0.7494    4.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4842   -2.4555    5.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8325   -4.9140    5.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0629   -4.7787    3.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1868   -6.6168    4.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2406   -4.9958    4.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6566   -5.4293    1.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3315   -5.5704    2.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3663   -1.2380    1.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8313   -1.5925    0.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3234   -3.4634    0.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6473   -2.0889    1.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9531   -2.2870   -0.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9027   -0.2158   -5.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5326    1.3731   -7.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7529    1.1195   -6.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6460    2.2893   -4.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4873    3.2626   -5.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5793    2.4589   -4.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9470    1.5861   -5.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8503    2.9242   -2.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7439    4.8815   -2.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5457    3.6134   -2.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
 17 15  1  0
  6  7  1  6
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₉H₄₂O₁₄

Average Mass

734.7510 Da

Monoisotopic Mass

734.25746 Da

IUPAC Name

(1S,2S,4S,5S,7R,8S,9R,10R,16R,28Z,33S,34S,36R,37R)-4,9,10,33-tetrahydroxy-1,8,13,29-tetramethyl-11,17,21,26,31-pentaoxadecacyclo[17.17.3.1^{4,8}.0^{2,16}.0^{5,7}.0^{10,14}.0^{16,39}.0^{33,37}.0^{34,36}.0^{15,40}]tetraconta-13,15(40),19(39),28-tetraene-12,18,22,25,30-pentone

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])[C@]2(O[H])OC(=O)C(=C2C2=C3[C@](O[H])(C([H])([H])[C@]4([H])[C@]22OC(=O)C5=C2C([H])([H])[C@@]2([H])[C@](O[H])(C([H])([H])OC(=O)\C(=C([H])/C([H])([H])OC(=O)C([H])([H])C([H])([H])C(=O)OC5([H])[H])C([H])([H])[H])[C@@]5([H])C([H])([H])[C@@]5([H])[C@]42C([H])([H])[H])[C@@]2([H])C([H])([H])[C@@]2([H])[C@]13C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C39H42O14/c1-15-7-8-49-25(40)5-6-26(41)50-13-17-18-11-23-34(3,19-9-22(19)37(23,47)14-51-30(15)42)24-12-36(46)21-10-20(21)35(4)29(36)28(38(18,24)52-32(17)44)27-16(2)31(43)53-39(27,48)33(35)45/h7,19-24,33,45-48H,5-6,8-14H2,1-4H3/b15-7-/t19-,20-,21+,22+,23-,24+,33-,34+,35+,36+,37+,38+,39-/m1/s1

InChI Key

VAOZXVGMCZGLOH-PJYBZGDQSA-N

Experimental Spectra

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

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Chloranthus tianmushanensis	JEOL database	Wu, B., et al, J. Nat. Prod. 71, 877 (2008)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	1.12	ALOGPS
logP	0.37	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	10.28	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	212.42 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	178.29 m³·mol⁻¹	ChemAxon
Polarizability	72.59 Å³	ChemAxon
Number of Rings	10	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

Not Available

References

General References

Wu, B., et al. (2008). Wu, B., et al, J. Nat. Prod. 71, 877 (2008) . J. Nat. Prod..

Showing NP-Card for tianmushanol (NP0033778)

MOL for NP0033778 (tianmushanol)

3D MOL for NP0033778 (tianmushanol)

3D SDF for NP0033778 (tianmushanol)

3D-SDF for NP0033778 (tianmushanol)

PDB for NP0033778 (tianmushanol)

3D PDB for NP0033778 (tianmushanol)

SMILES for NP0033778 (tianmushanol)

INCHI for NP0033778 (tianmushanol)

Structure for NP0033778 (tianmushanol)

3D Structure for NP0033778 (tianmushanol)