NP-MRD: Showing NP-Card for iso-brianthein X (NP0035151)

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Record Information

Version

2.0

Created at

2021-06-20 18:40:37 UTC

Updated at

2021-06-30 00:05:58 UTC

NP-MRD ID

NP0035151

Secondary Accession Numbers

None

Natural Product Identification

Common Name

iso-brianthein X

Provided By

JEOL Database JEOL Logo

Description

iso-brianthein X is found in B. polyanthes. iso-brianthein X was first documented in 2010 (Cronan, J. M., et al.). Based on a literature review very few articles have been published on (1S,2S,3R,4R,7R,8E,10Z,12S,13S,14R,16S,17S,18R)-2-(acetyloxy)-8-chloro-3,12-dihydroxy-4,9,13,18-tetramethyl-5-oxo-6,15-dioxatetracyclo[11.5.0.0³,⁷.0¹⁴,¹⁶]Octadeca-8,10-dien-17-yl acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202120403D          

 65 68  0  0  0  0            999 V2000
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   -2.6714   -1.4737   -4.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4122   -2.2201   -1.5348 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306202120403D          

 65 68  0  0  0  0            999 V2000
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    0.1660   -2.0029    0.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
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  6  7  1  0  0  0  0
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  9  8  1  0  0  0  0
 17 18  1  0  0  0  0
  8  6  1  0  0  0  0
 25 26  1  6  0  0  0
  6  5  1  0  0  0  0
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  2  1  1  0  0  0  0
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  2  3  2  0  0  0  0
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M  END
> <DATABASE_ID>
NP0035151

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])\C([H])=C(\[H])/C(=C(Cl)\[C@]2([H])OC(=O)[C@]([H])(C([H])([H])[H])[C@@]2(O[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]2([H])[C@@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]3([H])O[C@]3([H])[C@]12C([H])([H])[H])/C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C24H31ClO9/c1-9-7-8-14(28)23(6)15(10(2)17(31-12(4)26)18-21(23)33-18)19(32-13(5)27)24(30)11(3)22(29)34-20(24)16(9)25/h7-8,10-11,14-15,17-21,28,30H,1-6H3/b8-7-,16-9+/t10-,11+,14+,15-,17+,18+,19+,20+,21+,23-,24-/m1/s1

> <INCHI_KEY>
FPZPIZCQVKAMBA-MHOGYMENSA-N

> <FORMULA>
C24H31ClO9

> <MOLECULAR_WEIGHT>
498.95

> <EXACT_MASS>
498.1656603

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
48.16145944630141

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,3R,4R,7R,8E,10Z,12S,13S,14R,16S,17S,18R)-2-(acetyloxy)-8-chloro-3,12-dihydroxy-4,9,13,18-tetramethyl-5-oxo-6,15-dioxatetracyclo[11.5.0.0^{3,7}.0^{14,16}]octadeca-8,10-dien-17-yl acetate

> <ALOGPS_LOGP>
1.90

> <JCHEM_LOGP>
0.9984273890000004

> <ALOGPS_LOGS>
-3.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.229567274404129

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.304724991567202

> <JCHEM_PKA_STRONGEST_BASIC>
-3.138184060552181

> <JCHEM_POLAR_SURFACE_AREA>
131.89000000000001

> <JCHEM_REFRACTIVITY>
118.99539999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,3R,4R,7R,8E,10Z,12S,13S,14R,16S,17S,18R)-2-(acetyloxy)-8-chloro-3,12-dihydroxy-4,9,13,18-tetramethyl-5-oxo-6,15-dioxatetracyclo[11.5.0.0^{3,7}.0^{14,16}]octadeca-8,10-dien-17-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 65 68  0  0  0  0  0  0  0  0999 V2000
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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      -2.768  -0.067  -4.711  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.671  -1.474  -4.205  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.963  -2.467  -4.857  0.00  0.00           O+0
HETATM    4  O   UNK     0      -2.210  -1.473  -2.926  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.114  -2.767  -2.301  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.459  -3.238  -1.856  0.00  0.00           C+0
HETATM    7  O   UNK     0      -4.412  -2.220  -1.535  0.00  0.00           O+0
HETATM    8  C   UNK     0      -3.920  -3.006  -0.434  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.135  -2.180   0.621  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.958  -3.104   1.851  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.083  -0.963   0.991  0.00  0.00           C+0
HETATM   12  O   UNK     0      -5.350  -1.468   1.441  0.00  0.00           O+0
HETATM   13  C   UNK     0      -3.678  -0.004   2.074  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.260   1.265   1.927  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.979   1.908   0.654  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.196   2.535   0.016  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.726   1.911   0.143  0.00  0.00           C+0
HETATM   18 Cl   UNK     0      -1.412   2.588  -1.435  0.00  0.00          Cl+0
HETATM   19  C   UNK     0      -0.490   1.420   0.879  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.572   2.386   0.742  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.767   1.752   0.923  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.837   2.334   0.980  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.550   0.269   1.072  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.671  -0.533   0.426  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.160   0.093   0.433  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.339   0.026  -0.992  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.577  -1.202   0.944  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.989  -1.001   2.309  0.00  0.00           O+0
HETATM   29  C   UNK     0      -0.241  -1.577   3.294  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.790  -1.212   4.639  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.750  -2.268   3.116  0.00  0.00           O+0
HETATM   32  C   UNK     0      -1.758  -1.668   0.002  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.168  -2.651  -1.091  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.788  -4.049  -0.581  0.00  0.00           C+0
HETATM   35  H   UNK     0      -3.454   0.506  -4.083  0.00  0.00           H+0
HETATM   36  H   UNK     0      -3.156  -0.075  -5.733  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.776   0.393  -4.717  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.680  -3.479  -3.015  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.814  -4.103  -2.401  0.00  0.00           H+0
HETATM   40  H   UNK     0      -4.621  -3.714  -0.008  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.871  -3.676   2.059  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.158  -3.833   1.709  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.747  -2.553   2.766  0.00  0.00           H+0
HETATM   44  H   UNK     0      -4.292  -0.394   0.079  0.00  0.00           H+0
HETATM   45  H   UNK     0      -5.867  -1.650   0.635  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.833  -0.366   3.090  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.098   1.877   2.814  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.923   1.773  -0.280  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.684   3.214   0.724  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.967   3.127  -0.874  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.694   1.402   1.957  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.528   0.077   2.149  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.609  -0.380   0.971  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.450  -1.604   0.435  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.853  -0.224  -0.610  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.369   0.932  -1.360  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.166  -2.003   0.916  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.810  -1.588   4.745  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.170  -1.665   5.418  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.767  -0.126   4.764  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.044  -0.772  -0.563  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.240  -2.209  -1.472  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.247  -4.595  -1.362  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.660  -4.655  -0.320  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.130  -4.007   0.291  0.00  0.00           H+0
CONECT    1    2   35   36   37                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5    4    6   33   38                                             
CONECT    6    7    8    5   39                                             
CONECT    7    6    8                                                       
CONECT    8    9    6    7   40                                             
CONECT    9   11    8   10   32                                             
CONECT   10    9   41   42   43                                             
CONECT   11   13    9   12   44                                             
CONECT   12   11   45                                                       
CONECT   13   11   14   46                                                  
CONECT   14   15   13   47                                                  
CONECT   15   17   16   14                                                  
CONECT   16   15   48   49   50                                             
CONECT   17   19   15   18                                                  
CONECT   18   17                                                            
CONECT   19   17   25   20   51                                             
CONECT   20   21   19                                                       
CONECT   21   23   20   22                                                  
CONECT   22   21                                                            
CONECT   23   25   21   24   52                                             
CONECT   24   23   53   54   55                                             
CONECT   25   27   19   23   26                                             
CONECT   26   25   56                                                       
CONECT   27   25   32   28   57                                             
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29   58   59   60                                             
CONECT   31   29                                                            
CONECT   32   61   27   33    9                                             
CONECT   33   32    5   34   62                                             
CONECT   34   33   63   64   65                                             
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    5                                                            
CONECT   39    6                                                            
CONECT   40    8                                                            
CONECT   41   10                                                            
CONECT   42   10                                                            
CONECT   43   10                                                            
CONECT   44   11                                                            
CONECT   45   12                                                            
CONECT   46   13                                                            
CONECT   47   14                                                            
CONECT   48   16                                                            
CONECT   49   16                                                            
CONECT   50   16                                                            
CONECT   51   19                                                            
CONECT   52   23                                                            
CONECT   53   24                                                            
CONECT   54   24                                                            
CONECT   55   24                                                            
CONECT   56   26                                                            
CONECT   57   27                                                            
CONECT   58   30                                                            
CONECT   59   30                                                            
CONECT   60   30                                                            
CONECT   61   32                                                            
CONECT   62   33                                                            
CONECT   63   34                                                            
CONECT   64   34                                                            
CONECT   65   34                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  136    0
END

RDKit          3D

65 68  0  0  0  0  0  0  0  0999 V2000
   -2.7676   -0.0671   -4.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6714   -1.4737   -4.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9627   -2.4666   -4.8568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2104   -1.4726   -2.9265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1144   -2.7666   -2.3013 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4593   -3.2381   -1.8560 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4122   -2.2201   -1.5348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9196   -3.0064   -0.4344 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1351   -2.1800    0.6209 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9584   -3.1042    1.8507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0827   -0.9634    0.9913 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3504   -1.4683    1.4410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6777   -0.0036    2.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2602    1.2653    1.9272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9789    1.9084    0.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1956    2.5351    0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7263    1.9110    0.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4122    2.5879   -1.4353 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4902    1.4203    0.8791 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5715    2.3856    0.7423 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7665    1.7523    0.9226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8366    2.3340    0.9798 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5504    0.2689    1.0717 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6709   -0.5326    0.4255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1595    0.0931    0.4327 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3389    0.0263   -0.9922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5769   -1.2016    0.9443 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9889   -1.0008    2.3091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2414   -1.5774    3.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7904   -1.2115    4.6390 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7501   -2.2677    3.1157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7584   -1.6677    0.0021 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1682   -2.6507   -1.0912 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7879   -4.0492   -0.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4541    0.5061   -4.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1558   -0.0751   -5.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7763    0.3930   -4.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6797   -3.4791   -3.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8136   -4.1028   -2.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6214   -3.7142   -0.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8709   -3.6757    2.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1584   -3.8334    1.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7468   -2.5530    2.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2919   -0.3943    0.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8672   -1.6498    0.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8327   -0.3658    3.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0983    1.8774    2.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9230    1.7725   -0.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6845    3.2144    0.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9671    3.1274   -0.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6944    1.4023    1.9567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5276    0.0769    2.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6091   -0.3803    0.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4496   -1.6039    0.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8535   -0.2243   -0.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3693    0.9315   -1.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1660   -2.0029    0.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8100   -1.5881    4.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1701   -1.6645    5.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7671   -0.1259    4.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0440   -0.7721   -0.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2404   -2.2090   -1.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2465   -4.5954   -1.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6600   -4.6546   -0.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1302   -4.0069    0.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0
 25 27  1  0
  5  4  1  0
 19 17  1  0
 32 61  1  6
 19 25  1  0
 17 15  2  0
 13 11  1  0
 32 27  1  0
  9 11  1  0
 32 33  1  0
 25 23  1  0
 23 21  1  0
 21 20  1  0
 19 20  1  0
  9  8  1  0
 17 18  1  0
  8  6  1  0
 25 26  1  6
  6  5  1  0
 23 24  1  0
  5 33  1  0
  9 10  1  1
 21 22  2  0
 15 16  1  0
 27 28  1  0
 15 14  1  0
 28 29  1  0
 33 34  1  0
 29 30  1  0
 13 14  2  0
 29 31  2  0
 11 12  1  0
  4  2  1  0
  8  7  1  0
  2  1  1  0
 32  9  1  0
  2  3  2  0
 27 57  1  1
 13 46  1  0
 11 44  1  6
 14 47  1  0
  8 40  1  1
  6 39  1  6
  5 38  1  6
 33 62  1  6
 16 48  1  0
 16 49  1  0
 16 50  1  0
 34 63  1  0
 34 64  1  0
 34 65  1  0
 12 45  1  0
 19 51  1  1
 23 52  1  1
 26 56  1  0
 24 53  1  0
 24 54  1  0
 24 55  1  0
 10 41  1  0
 10 42  1  0
 10 43  1  0
 30 58  1  0
 30 59  1  0
 30 60  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
M  END

View in JSmol

Synonyms

Value	Source
(1S,2S,3R,4R,7R,8E,10Z,12S,13S,14R,16S,17S,18R)-2-(Acetyloxy)-8-chloro-3,12-dihydroxy-4,9,13,18-tetramethyl-5-oxo-6,15-dioxatetracyclo[11.5.0.0,.0,]octadeca-8,10-dien-17-yl acetic acid	Generator

Chemical Formula

C₂₄H₃₁ClO₉

Average Mass

498.9500 Da

Monoisotopic Mass

498.16566 Da

IUPAC Name

(1S,2S,3R,4R,7R,8E,10Z,12S,13S,14R,16S,17S,18R)-2-(acetyloxy)-8-chloro-3,12-dihydroxy-4,9,13,18-tetramethyl-5-oxo-6,15-dioxatetracyclo[11.5.0.0^{3,7}.0^{14,16}]octadeca-8,10-dien-17-yl acetate

Traditional Name

(1S,2S,3R,4R,7R,8E,10Z,12S,13S,14R,16S,17S,18R)-2-(acetyloxy)-8-chloro-3,12-dihydroxy-4,9,13,18-tetramethyl-5-oxo-6,15-dioxatetracyclo[11.5.0.0^{3,7}.0^{14,16}]octadeca-8,10-dien-17-yl acetate

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])\C([H])=C(\[H])/C(=C(Cl)\[C@]2([H])OC(=O)[C@]([H])(C([H])([H])[H])[C@@]2(O[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]2([H])[C@@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]3([H])O[C@]3([H])[C@]12C([H])([H])[H])/C([H])([H])[H]

InChI Identifier

InChI=1S/C24H31ClO9/c1-9-7-8-14(28)23(6)15(10(2)17(31-12(4)26)18-21(23)33-18)19(32-13(5)27)24(30)11(3)22(29)34-20(24)16(9)25/h7-8,10-11,14-15,17-21,28,30H,1-6H3/b8-7-,16-9+/t10-,11+,14+,15-,17+,18+,19+,20+,21+,23-,24-/m1/s1

InChI Key

FPZPIZCQVKAMBA-MHOGYMENSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Briareum asbestinum	JEOL database	Cronan, J. M., et al, J. Nat. Prod. 73, 346 (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	1.9	ALOGPS
logP	1	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	12.3	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	131.89 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	119 m³·mol⁻¹	ChemAxon
Polarizability	48.16 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

45379382

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Cronan, J. M., et al. (2010). Cronan, J. M., et al, J. Nat. Prod. 73, 346 (2010). J. Nat. Prod..

Showing NP-Card for iso-brianthein X (NP0035151)

MOL for NP0035151 (iso-brianthein X)

3D MOL for NP0035151 (iso-brianthein X)

3D SDF for NP0035151 (iso-brianthein X)

3D-SDF for NP0035151 (iso-brianthein X)

PDB for NP0035151 (iso-brianthein X)

3D PDB for NP0035151 (iso-brianthein X)

SMILES for NP0035151 (iso-brianthein X)

INCHI for NP0035151 (iso-brianthein X)

Structure for NP0035151 (iso-brianthein X)

3D Structure for NP0035151 (iso-brianthein X)