NP-MRD: Showing NP-Card for lobophytone J (NP0040022)

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Record Information

Version

2.0

Created at

2021-06-20 22:17:23 UTC

Updated at

2021-06-30 00:13:41 UTC

NP-MRD ID

NP0040022

Secondary Accession Numbers

None

Natural Product Identification

Common Name

lobophytone J

Provided By

JEOL Database JEOL Logo

Description

lobophytone J is found in Chinese soft coral Lobophytum pauciflorum. lobophytone J was first documented in 2010 (Yan, P., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100173D          

119122  0  0  0  0            999 V2000
    2.0116    2.4316   -3.9260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0451    1.8179   -3.0723 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7067    0.4506   -2.3181 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1247   -2.9253   -3.0962 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

119122  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306212100173D          

119122  0  0  0  0            999 V2000
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    1.7626   -4.9164   -4.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3436   -3.9105   -4.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1199   -3.8842   -2.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0040022

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2([H])O[C@@]1([H])C([H])([H])C([H])([H])\C(=C([H])/[C@]1([H])C(=C(C([H])([H])[H])C([H])([H])[C@]3([H])C(=O)C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C(=O)C([H])([H])[C@]([H])(C(=O)C([H])([H])[C@]13C(=O)OC([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@@]2(O[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C43H66O10/c1-24(2)30-21-33(45)27(5)13-11-12-25(3)19-34(46)31-20-28(6)39-32(43(31,22-35(30)47)40(48)51-10)18-26(4)14-15-37-41(8,49)17-16-38(53-37)42(9,50)23-36(39)52-29(7)44/h18,24-25,27,30-32,36-38,49-50H,11-17,19-23H2,1-10H3/b26-18-/t25-,27+,30-,31+,32+,36+,37-,38+,41+,42-,43+/m0/s1

> <INCHI_KEY>
CPFUDRIJNBZYSE-NVZPLMKMSA-N

> <FORMULA>
C43H66O10

> <MOLECULAR_WEIGHT>
742.991

> <EXACT_MASS>
742.465598325

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
119

> <JCHEM_AVERAGE_POLARIZABILITY>
82.19031596541726

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1R,2S,4R,8S,11S,15R,18S,21S,22R,23Z,27S,28R)-4-(acetyloxy)-2,28-dihydroxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-(propan-2-yl)-31-oxatetracyclo[25.3.1.0^{5,22}.0^{8,21}]hentriaconta-5,23-diene-21-carboxylate

> <ALOGPS_LOGP>
3.98

> <JCHEM_LOGP>
5.896291448999999

> <ALOGPS_LOGS>
-5.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.303578948365963

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.700092995435835

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2137139739980416

> <JCHEM_POLAR_SURFACE_AREA>
153.5

> <JCHEM_REFRACTIVITY>
202.95700000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.15e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1R,2S,4R,8S,11S,15R,18S,21S,22R,23Z,27S,28R)-4-(acetyloxy)-2,28-dihydroxy-18-isopropyl-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-31-oxatetracyclo[25.3.1.0^{5,22}.0^{8,21}]hentriaconta-5,23-diene-21-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

119122  0  0  0  0  0  0  0  0999 V2000
    2.0116    2.4316   -3.9260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0451    1.8179   -3.0723 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5380    0.8273   -2.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7067    0.4506   -2.3181 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4927    0.2364   -1.3152 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8503   -1.2914   -1.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8236   -2.0373   -2.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1033   -1.6687   -3.5158 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6794   -3.3104   -2.6862 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1247   -2.9253   -3.0962 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1031   -4.0782   -2.8487 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2398   -2.4376   -4.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0177   -4.3483   -3.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2435   -5.3730   -2.8001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7318   -6.4765   -2.5542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1416   -4.9694   -2.3016 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4005   -5.5699   -0.9215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2019   -5.3786   -3.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5966   -4.7637   -3.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6379   -3.2413   -3.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5106   -2.4183   -2.0304 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8362   -2.3895   -1.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0377   -0.9824   -2.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0082   -0.4930   -1.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0734   -0.8292   -0.1387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9546    0.4962   -1.8234 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4869    1.9182   -1.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8684    2.7450   -0.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5478    4.0910   -0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1625    2.3128    0.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7660    3.0973    1.4344 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3522    3.5560    2.2414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2978    3.3572    3.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5770    3.8198    4.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6421    2.8891    4.2092 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6229    4.3204    1.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1096    4.0834    0.6837 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7172    5.4446    0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1758    3.2860   -0.5080 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9923    3.4177    1.7934 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8285    4.0362    3.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7395    3.3670    4.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479    1.8395    4.0109 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2726    1.4849    3.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6734    1.2221    5.2951 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7546    1.3242    3.0267 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8341   -0.1975    2.7897 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8521   -0.7599    1.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3737   -0.6111    2.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8882   -1.3655    3.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4931    0.0735    1.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7942    0.9272    0.0645 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7801    1.9945    1.7587 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5115    3.2268   -4.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8189    2.8782   -3.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4079    1.7022   -4.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8641   -1.4105   -0.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1869   -1.8431   -0.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       2.012   2.432  -3.926  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.045   1.818  -3.072  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.538   0.827  -2.287  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.707   0.451  -2.318  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.493   0.236  -1.315  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.850  -1.291  -1.259  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.824  -2.037  -2.588  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.103  -1.669  -3.516  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.679  -3.310  -2.686  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.125  -2.925  -3.096  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.103  -4.078  -2.849  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.240  -2.438  -4.544  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.018  -4.348  -3.613  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.244  -5.373  -2.800  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.732  -6.476  -2.554  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.142  -4.969  -2.302  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.401  -5.570  -0.922  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.202  -5.379  -3.331  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.597  -4.764  -3.123  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.638  -3.241  -3.332  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.511  -2.418  -2.030  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.836  -2.389  -1.262  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.038  -0.982  -2.338  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.008  -0.493  -1.321  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.073  -0.829  -0.139  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.955   0.496  -1.823  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.487   1.918  -1.608  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.868   2.745  -0.509  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.548   4.091  -0.384  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.163   2.313   0.258  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.766   3.097   1.434  0.00  0.00           C+0
HETATM   32  O   UNK     0      -0.352   3.556   2.241  0.00  0.00           O+0
HETATM   33  C   UNK     0      -0.298   3.357   3.582  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.577   3.820   4.211  0.00  0.00           C+0
HETATM   35  O   UNK     0       0.642   2.889   4.209  0.00  0.00           O+0
HETATM   36  C   UNK     0       1.623   4.320   1.052  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.110   4.083   0.684  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.717   5.445   0.296  0.00  0.00           C+0
HETATM   39  O   UNK     0       3.176   3.286  -0.508  0.00  0.00           O+0
HETATM   40  C   UNK     0       3.992   3.418   1.793  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.829   4.036   3.181  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.739   3.367   4.204  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.848   1.839   4.011  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.273   1.485   3.559  0.00  0.00           C+0
HETATM   45  O   UNK     0       4.673   1.222   5.295  0.00  0.00           O+0
HETATM   46  C   UNK     0       3.755   1.324   3.027  0.00  0.00           C+0
HETATM   47  C   UNK     0       3.834  -0.198   2.790  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.852  -0.760   1.753  0.00  0.00           C+0
HETATM   49  C   UNK     0       1.374  -0.611   2.055  0.00  0.00           C+0
HETATM   50  C   UNK     0       0.888  -1.365   3.267  0.00  0.00           C+0
HETATM   51  C   UNK     0       0.493   0.074   1.291  0.00  0.00           C+0
HETATM   52  C   UNK     0       0.794   0.927   0.065  0.00  0.00           C+0
HETATM   53  O   UNK     0       3.780   1.994   1.759  0.00  0.00           O+0
HETATM   54  H   UNK     0       1.512   3.227  -4.486  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.819   2.878  -3.338  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.408   1.702  -4.639  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.864  -1.411  -0.861  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.187  -1.843  -0.585  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.716  -3.725  -1.669  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.454  -2.099  -2.454  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.905  -4.934  -3.501  0.00  0.00           H+0
HETATM   62  H   UNK     0       5.133  -3.753  -3.034  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.046  -4.420  -1.810  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.586  -1.579  -4.728  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.266  -2.117  -4.758  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.984  -3.222  -5.263  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.763  -4.916  -4.180  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.344  -3.910  -4.356  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.120  -3.884  -2.194  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.467  -6.662  -0.966  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.332  -5.192  -0.490  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.587  -5.318  -0.232  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.302  -6.472  -3.328  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.856  -5.121  -4.341  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.257  -5.218  -3.873  0.00  0.00           H+0
HETATM   76  H   UNK     0      -4.004  -5.049  -2.148  0.00  0.00           H+0
HETATM   77  H   UNK     0      -4.585  -2.979  -3.820  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.847  -2.967  -4.040  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.780  -2.902  -1.377  0.00  0.00           H+0
HETATM   80  H   UNK     0      -5.157  -3.399  -0.985  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.737  -1.810  -0.338  0.00  0.00           H+0
HETATM   82  H   UNK     0      -5.633  -1.935  -1.860  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.567  -0.949  -3.325  0.00  0.00           H+0
HETATM   84  H   UNK     0      -3.869  -0.269  -2.352  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.947   0.360  -2.912  0.00  0.00           H+0
HETATM   86  H   UNK     0      -2.572   1.886  -1.442  0.00  0.00           H+0
HETATM   87  H   UNK     0      -1.357   2.476  -2.546  0.00  0.00           H+0
HETATM   88  H   UNK     0      -1.558   4.596  -1.356  0.00  0.00           H+0
HETATM   89  H   UNK     0      -2.584   3.956  -0.057  0.00  0.00           H+0
HETATM   90  H   UNK     0      -1.071   4.779   0.315  0.00  0.00           H+0
HETATM   91  H   UNK     0       1.362   2.425   2.045  0.00  0.00           H+0
HETATM   92  H   UNK     0      -1.545   3.623   5.286  0.00  0.00           H+0
HETATM   93  H   UNK     0      -2.420   3.270   3.784  0.00  0.00           H+0
HETATM   94  H   UNK     0      -1.699   4.894   4.054  0.00  0.00           H+0
HETATM   95  H   UNK     0       1.573   5.051   1.871  0.00  0.00           H+0
HETATM   96  H   UNK     0       1.146   4.823   0.200  0.00  0.00           H+0
HETATM   97  H   UNK     0       3.684   6.162   1.121  0.00  0.00           H+0
HETATM   98  H   UNK     0       4.759   5.330  -0.024  0.00  0.00           H+0
HETATM   99  H   UNK     0       3.185   5.880  -0.558  0.00  0.00           H+0
HETATM  100  H   UNK     0       3.531   2.414  -0.237  0.00  0.00           H+0
HETATM  101  H   UNK     0       5.041   3.537   1.490  0.00  0.00           H+0
HETATM  102  H   UNK     0       4.036   5.111   3.163  0.00  0.00           H+0
HETATM  103  H   UNK     0       2.799   3.922   3.528  0.00  0.00           H+0
HETATM  104  H   UNK     0       4.375   3.612   5.210  0.00  0.00           H+0
HETATM  105  H   UNK     0       5.731   3.832   4.135  0.00  0.00           H+0
HETATM  106  H   UNK     0       6.486   1.845   2.549  0.00  0.00           H+0
HETATM  107  H   UNK     0       7.014   1.918   4.242  0.00  0.00           H+0
HETATM  108  H   UNK     0       6.450   0.405   3.594  0.00  0.00           H+0
HETATM  109  H   UNK     0       3.771   1.426   5.602  0.00  0.00           H+0
HETATM  110  H   UNK     0       2.777   1.511   3.485  0.00  0.00           H+0
HETATM  111  H   UNK     0       3.718  -0.729   3.741  0.00  0.00           H+0
HETATM  112  H   UNK     0       4.830  -0.451   2.410  0.00  0.00           H+0
HETATM  113  H   UNK     0       3.055  -1.835   1.652  0.00  0.00           H+0
HETATM  114  H   UNK     0       3.112  -0.345   0.776  0.00  0.00           H+0
HETATM  115  H   UNK     0       1.334  -0.954   4.178  0.00  0.00           H+0
HETATM  116  H   UNK     0      -0.200  -1.313   3.381  0.00  0.00           H+0
HETATM  117  H   UNK     0       1.159  -2.424   3.191  0.00  0.00           H+0
HETATM  118  H   UNK     0      -0.558   0.064   1.586  0.00  0.00           H+0
HETATM  119  H   UNK     0       1.869   1.123   0.074  0.00  0.00           H+0
CONECT    1    2   54   55   56                                             
CONECT    2    3    1                                                       
CONECT    3    5    2    4                                                  
CONECT    4    3                                                            
CONECT    5   26   52    3    6                                             
CONECT    6    7    5   57   58                                             
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9   10   13    7   59                                             
CONECT   10    9   11   12   60                                             
CONECT   11   10   61   62   63                                             
CONECT   12   10   64   65   66                                             
CONECT   13   14    9   67   68                                             
CONECT   14   13   16   15                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18   69                                             
CONECT   17   16   70   71   72                                             
CONECT   18   19   16   73   74                                             
CONECT   19   18   20   75   76                                             
CONECT   20   21   19   77   78                                             
CONECT   21   20   23   22   79                                             
CONECT   22   21   80   81   82                                             
CONECT   23   21   24   83   84                                             
CONECT   24   25   23   26                                                  
CONECT   25   24                                                            
CONECT   26    5   27   85   24                                             
CONECT   27   26   28   86   87                                             
CONECT   28   27   30   29                                                  
CONECT   29   28   88   89   90                                             
CONECT   30   28   52   31                                                  
CONECT   31   36   30   32   91                                             
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33   92   93   94                                             
CONECT   35   33                                                            
CONECT   36   31   37   95   96                                             
CONECT   37   40   36   39   38                                             
CONECT   38   37   97   98   99                                             
CONECT   39   37  100                                                       
CONECT   40   53   37  101   41                                             
CONECT   41   40   42  102  103                                             
CONECT   42   41   43  104  105                                             
CONECT   43   44   46   45   42                                             
CONECT   44   43  106  107  108                                             
CONECT   45   43  109                                                       
CONECT   46   47   53  110   43                                             
CONECT   47   46   48  111  112                                             
CONECT   48   49   47  113  114                                             
CONECT   49   51   48   50                                                  
CONECT   50   49  115  116  117                                             
CONECT   51   52   49  118                                                  
CONECT   52    5   30   51  119                                             
CONECT   53   40   46                                                       
CONECT   54    1                                                            
CONECT   55    1                                                            
CONECT   56    1                                                            
CONECT   57    6                                                            
CONECT   58    6                                                            
CONECT   59    9                                                            
CONECT   60   10                                                            
CONECT   61   11                                                            
CONECT   62   11                                                            
CONECT   63   11                                                            
CONECT   64   12                                                            
CONECT   65   12                                                            
CONECT   66   12                                                            
CONECT   67   13                                                            
CONECT   68   13                                                            
CONECT   69   16                                                            
CONECT   70   17                                                            
CONECT   71   17                                                            
CONECT   72   17                                                            
CONECT   73   18                                                            
CONECT   74   18                                                            
CONECT   75   19                                                            
CONECT   76   19                                                            
CONECT   77   20                                                            
CONECT   78   20                                                            
CONECT   79   21                                                            
CONECT   80   22                                                            
CONECT   81   22                                                            
CONECT   82   22                                                            
CONECT   83   23                                                            
CONECT   84   23                                                            
CONECT   85   26                                                            
CONECT   86   27                                                            
CONECT   87   27                                                            
CONECT   88   29                                                            
CONECT   89   29                                                            
CONECT   90   29                                                            
CONECT   91   31                                                            
CONECT   92   34                                                            
CONECT   93   34                                                            
CONECT   94   34                                                            
CONECT   95   36                                                            
CONECT   96   36                                                            
CONECT   97   38                                                            
CONECT   98   38                                                            
CONECT   99   38                                                            
CONECT  100   39                                                            
CONECT  101   40                                                            
CONECT  102   41                                                            
CONECT  103   41                                                            
CONECT  104   42                                                            
CONECT  105   42                                                            
CONECT  106   44                                                            
CONECT  107   44                                                            
CONECT  108   44                                                            
CONECT  109   45                                                            
CONECT  110   46                                                            
CONECT  111   47                                                            
CONECT  112   47                                                            
CONECT  113   48                                                            
CONECT  114   48                                                            
CONECT  115   50                                                            
CONECT  116   50                                                            
CONECT  117   50                                                            
CONECT  118   51                                                            
CONECT  119   52                                                            
MASTER        0    0    0    0    0    0    0    0  119    0  244    0
END

RDKit          3D

119122  0  0  0  0  0  0  0  0999 V2000
    2.0116    2.4316   -3.9260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0451    1.8179   -3.0723 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5380    0.8273   -2.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7067    0.4506   -2.3181 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4927    0.2364   -1.3152 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8503   -1.2914   -1.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8236   -2.0373   -2.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1033   -1.6687   -3.5158 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6794   -3.3104   -2.6862 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1247   -2.9253   -3.0962 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1031   -4.0782   -2.8487 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2398   -2.4376   -4.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0177   -4.3483   -3.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2435   -5.3730   -2.8001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7318   -6.4765   -2.5542 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7395    3.3670    4.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479    1.8395    4.0109 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2726    1.4849    3.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6734    1.2221    5.2951 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7546    1.3242    3.0267 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.8521   -0.7599    1.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3737   -0.6111    2.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7942    0.9272    0.0645 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7801    1.9945    1.7587 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9050   -4.9341   -3.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
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 50116  1  0
 50117  1  0
 38 97  1  0
 38 98  1  0
 38 99  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
 45109  1  0
 34 92  1  0
 34 93  1  0
 34 94  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₃H₆₆O₁₀

Average Mass

742.9910 Da

Monoisotopic Mass

742.46560 Da

IUPAC Name

methyl (1R,2S,4R,8S,11S,15R,18S,21S,22R,23Z,27S,28R)-4-(acetyloxy)-2,28-dihydroxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-(propan-2-yl)-31-oxatetracyclo[25.3.1.0^{5,22}.0^{8,21}]hentriaconta-5,23-diene-21-carboxylate

Traditional Name

methyl (1R,2S,4R,8S,11S,15R,18S,21S,22R,23Z,27S,28R)-4-(acetyloxy)-2,28-dihydroxy-18-isopropyl-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-31-oxatetracyclo[25.3.1.0^{5,22}.0^{8,21}]hentriaconta-5,23-diene-21-carboxylate

CAS Registry Number

Not Available

SMILES

[H]O[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2([H])O[C@@]1([H])C([H])([H])C([H])([H])\C(=C([H])/[C@]1([H])C(=C(C([H])([H])[H])C([H])([H])[C@]3([H])C(=O)C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C(=O)C([H])([H])[C@]([H])(C(=O)C([H])([H])[C@]13C(=O)OC([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@@]2(O[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C43H66O10/c1-24(2)30-21-33(45)27(5)13-11-12-25(3)19-34(46)31-20-28(6)39-32(43(31,22-35(30)47)40(48)51-10)18-26(4)14-15-37-41(8,49)17-16-38(53-37)42(9,50)23-36(39)52-29(7)44/h18,24-25,27,30-32,36-38,49-50H,11-17,19-23H2,1-10H3/b26-18-/t25-,27+,30-,31+,32+,36+,37-,38+,41+,42-,43+/m0/s1

InChI Key

CPFUDRIJNBZYSE-NVZPLMKMSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Chinese soft coral Lobophytum pauciflorum	JEOL database	Yan, P., et al, Chem. Pharm. Bull. 58, 1591 (2010)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	3.98	ALOGPS
logP	5.9	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	13.7	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	153.5 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	202.96 m³·mol⁻¹	ChemAxon
Polarizability	82.19 Å³	ChemAxon
Number of Rings	4	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

Yan, P., et al. (2010). Yan, P., et al, Chem. Pharm. Bull. 58, 1591 (2010). Chem. Pharm. Bull..

Showing NP-Card for lobophytone J (NP0040022)

MOL for NP0040022 (lobophytone J)

3D MOL for NP0040022 (lobophytone J)

3D SDF for NP0040022 (lobophytone J)

3D-SDF for NP0040022 (lobophytone J)

PDB for NP0040022 (lobophytone J)

3D PDB for NP0040022 (lobophytone J)

SMILES for NP0040022 (lobophytone J)

INCHI for NP0040022 (lobophytone J)

Structure for NP0040022 (lobophytone J)

3D Structure for NP0040022 (lobophytone J)