NP-MRD: Showing NP-Card for caesalpinin MI (NP0027901)

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Record Information

Version

2.0

Created at

2021-06-19 19:55:59 UTC

Updated at

2021-06-29 23:54:20 UTC

NP-MRD ID

NP0027901

Secondary Accession Numbers

None

Natural Product Identification

Common Name

caesalpinin MI

Provided By

JEOL Database JEOL Logo

Description

caesalpinin MI is found in Caesalpinia crista. caesalpinin MI was first documented in 2005 (Kalauni, S. K., et al.). Based on a literature review very few articles have been published on Caesalpinin MI.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192121563D          

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     RDKit          3D

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    0.8760   -4.4775    1.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7558   -3.9112    1.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2203   -2.6548    3.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6349   -2.2331    2.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0883   -0.3431    2.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2462   -1.3152    1.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3696   -0.9925    0.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9519    0.1251   -0.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7882    0.5746    0.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 19  1  0  0  0  0
 19 16  1  0  0  0  0
 11 10  1  0  0  0  0
 16 17  1  6  0  0  0
  9 10  1  0  0  0  0
 16 18  1  0  0  0  0
 22 23  1  1  0  0  0
  3  2  1  0  0  0  0
 22  9  1  0  0  0  0
 14 15  1  6  0  0  0
 14 22  1  0  0  0  0
  9 32  1  6  0  0  0
 14 13  1  0  0  0  0
  2  1  1  0  0  0  0
  7  3  2  0  0  0  0
 13 11  1  0  0  0  0
  9  8  1  0  0  0  0
 10  2  1  0  0  0  0
  7  8  1  0  0  0  0
 14 16  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
 22 21  1  0  0  0  0
 10 33  1  1  0  0  0
 21 20  1  0  0  0  0
 11 12  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 11 34  1  6  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
  2 27  1  6  0  0  0
 15 38  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  4 28  1  0  0  0  0
  5 29  1  0  0  0  0
 12 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0027901

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])([H])[C@@]2(O[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]2([H])C([H])([H])C3=C(C([H])=C([H])O3)[C@]([H])(C([H])([H])[H])[C@]12[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O3/c1-12-13-6-9-23-16(13)10-14-17(12)15(21)11-20(22)18(2,3)7-5-8-19(14,20)4/h6,9,12,14-15,17,21-22H,5,7-8,10-11H2,1-4H3/t12-,14-,15-,17-,19+,20+/m0/s1

> <INCHI_KEY>
ZSFVRSNKAULQMO-VDHPAURBSA-N

> <FORMULA>
C20H30O3

> <MOLECULAR_WEIGHT>
318.457

> <EXACT_MASS>
318.219494826

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
36.816247440840904

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,7R,9S,10S,11R)-2,6,6,11-tetramethyl-15-oxatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadeca-12(16),13-diene-7,9-diol

> <ALOGPS_LOGP>
3.31

> <JCHEM_LOGP>
3.117919770666666

> <ALOGPS_LOGS>
-4.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.983349246834369

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.909591334979083

> <JCHEM_PKA_STRONGEST_BASIC>
-2.745185546615457

> <JCHEM_POLAR_SURFACE_AREA>
53.60000000000001

> <JCHEM_REFRACTIVITY>
90.04949999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.93e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,7R,9S,10S,11R)-2,6,6,11-tetramethyl-15-oxatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadeca-12(16),13-diene-7,9-diol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 53 56  0  0  0  0  0  0  0  0999 V2000
   -3.0007    1.2657   -2.7073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6067    1.8267   -2.3915 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7298    2.9443   -1.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2077    4.2705   -1.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1017    4.8434   -0.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5825    3.9576    0.6028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3643    2.8143   -0.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7429    1.6587    0.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7936    0.3942   -0.3300 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5796    0.7505   -1.8527 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5496   -0.4983   -2.7579 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0747   -0.1114   -4.0500 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3263   -1.6414   -2.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0387   -2.0254   -0.7860 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.0290   -4.5973   -1.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1501   -3.4788   -0.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2977   -3.6240    1.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5588   -2.4189    2.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1649   -1.1619    1.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1797   -0.7696    0.1544 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6426   -0.2446    0.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6997    2.0700   -2.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4243    0.7276   -1.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9756    0.5884   -3.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1996    2.2436   -3.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5869    4.7506   -2.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2826    1.9446    0.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8245    0.0211   -0.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4045    1.2360   -1.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5620   -0.8900   -2.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1488   -0.8905   -4.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3846   -1.3809   -2.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1729   -2.4917   -2.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7753   -2.5369    0.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0591   -4.6649   -0.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2676   -4.5505   -2.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4365   -5.5425   -0.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4968   -4.5097   -0.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4446   -3.1948   -1.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7244   -2.8852    0.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8760   -4.4775    1.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7558   -3.9112    1.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2203   -2.6548    3.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6349   -2.2331    2.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0883   -0.3431    2.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2462   -1.3152    1.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3696   -0.9925    0.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9519    0.1251   -0.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7882    0.5746    0.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 19  1  0
 19 16  1  0
 11 10  1  0
 16 17  1  6
  9 10  1  0
 16 18  1  0
 22 23  1  1
  3  2  1  0
 22  9  1  0
 14 15  1  6
 14 22  1  0
  9 32  1  6
 14 13  1  0
  2  1  1  0
  7  3  2  0
 13 11  1  0
  9  8  1  0
 10  2  1  0
  7  8  1  0
 14 16  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
 22 21  1  0
 10 33  1  1
 21 20  1  0
 11 12  1  0
 13 36  1  0
 13 37  1  0
 11 34  1  6
  8 30  1  0
  8 31  1  0
 21 49  1  0
 21 50  1  0
 20 47  1  0
 20 48  1  0
 19 45  1  0
 19 46  1  0
 17 39  1  0
 17 40  1  0
 17 41  1  0
 18 42  1  0
 18 43  1  0
 18 44  1  0
 23 51  1  0
 23 52  1  0
 23 53  1  0
  2 27  1  6
 15 38  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  4 28  1  0
  5 29  1  0
 12 35  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.001   1.266  -2.707  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.607   1.827  -2.392  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.730   2.944  -1.405  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.208   4.271  -1.540  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.102   4.843  -0.291  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.583   3.958   0.603  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.364   2.814  -0.089  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.743   1.659   0.586  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.794   0.394  -0.330  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.580   0.751  -1.853  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.550  -0.498  -2.758  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.075  -0.111  -4.050  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.326  -1.641  -2.233  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.039  -2.025  -0.786  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.468  -2.277  -0.832  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.622  -3.384  -0.300  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.029  -4.597  -1.077  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.150  -3.479  -0.509  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.298  -3.624   1.201  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.559  -2.419   2.098  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.165  -1.162   1.618  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.180  -0.770   0.154  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.643  -0.245   0.137  0.00  0.00           C+0
HETATM   24  H   UNK     0      -3.700   2.070  -2.966  0.00  0.00           H+0
HETATM   25  H   UNK     0      -3.424   0.728  -1.853  0.00  0.00           H+0
HETATM   26  H   UNK     0      -2.976   0.588  -3.566  0.00  0.00           H+0
HETATM   27  H   UNK     0      -1.200   2.244  -3.323  0.00  0.00           H+0
HETATM   28  H   UNK     0      -2.587   4.751  -2.431  0.00  0.00           H+0
HETATM   29  H   UNK     0      -2.337   5.821   0.107  0.00  0.00           H+0
HETATM   30  H   UNK     0      -1.262   1.457   1.530  0.00  0.00           H+0
HETATM   31  H   UNK     0       0.283   1.945   0.830  0.00  0.00           H+0
HETATM   32  H   UNK     0      -1.825   0.021  -0.245  0.00  0.00           H+0
HETATM   33  H   UNK     0       0.405   1.236  -1.934  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.562  -0.890  -2.896  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.149  -0.891  -4.628  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.385  -1.381  -2.339  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.173  -2.492  -2.909  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.775  -2.537   0.052  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.059  -4.665  -0.976  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.268  -4.551  -2.144  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.437  -5.543  -0.698  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.497  -4.510  -0.361  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.445  -3.195  -1.524  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.724  -2.885   0.200  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.876  -4.478   1.579  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.756  -3.911   1.315  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.220  -2.655   3.114  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.635  -2.233   2.178  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.088  -0.343   2.303  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.246  -1.315   1.723  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.370  -0.993   0.438  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.952   0.125  -0.843  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.788   0.575   0.847  0.00  0.00           H+0
CONECT    1    2   24   25   26                                             
CONECT    2    3    1   10   27                                             
CONECT    3    2    7    4                                                  
CONECT    4    3    5   28                                                  
CONECT    5    4    6   29                                                  
CONECT    6    5    7                                                       
CONECT    7    3    8    6                                                  
CONECT    8    9    7   30   31                                             
CONECT    9   10   22   32    8                                             
CONECT   10   11    9    2   33                                             
CONECT   11   10   13   12   34                                             
CONECT   12   11   35                                                       
CONECT   13   14   11   36   37                                             
CONECT   14   15   22   13   16                                             
CONECT   15   14   38                                                       
CONECT   16   19   17   18   14                                             
CONECT   17   16   39   40   41                                             
CONECT   18   16   42   43   44                                             
CONECT   19   20   16   45   46                                             
CONECT   20   19   21   47   48                                             
CONECT   21   22   20   49   50                                             
CONECT   22   23    9   14   21                                             
CONECT   23   22   51   52   53                                             
CONECT   24    1                                                            
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    2                                                            
CONECT   28    4                                                            
CONECT   29    5                                                            
CONECT   30    8                                                            
CONECT   31    8                                                            
CONECT   32    9                                                            
CONECT   33   10                                                            
CONECT   34   11                                                            
CONECT   35   12                                                            
CONECT   36   13                                                            
CONECT   37   13                                                            
CONECT   38   15                                                            
CONECT   39   17                                                            
CONECT   40   17                                                            
CONECT   41   17                                                            
CONECT   42   18                                                            
CONECT   43   18                                                            
CONECT   44   18                                                            
CONECT   45   19                                                            
CONECT   46   19                                                            
CONECT   47   20                                                            
CONECT   48   20                                                            
CONECT   49   21                                                            
CONECT   50   21                                                            
CONECT   51   23                                                            
CONECT   52   23                                                            
CONECT   53   23                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  112    0
END

RDKit          3D

53 56  0  0  0  0  0  0  0  0999 V2000
   -3.0007    1.2657   -2.7073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6067    1.8267   -2.3915 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7298    2.9443   -1.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2077    4.2705   -1.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1017    4.8434   -0.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5825    3.9576    0.6028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3643    2.8143   -0.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7429    1.6587    0.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7936    0.3942   -0.3300 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5796    0.7505   -1.8527 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5496   -0.4983   -2.7579 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0747   -0.1114   -4.0500 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3263   -1.6414   -2.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0387   -2.0254   -0.7860 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4679   -2.2771   -0.8320 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6223   -3.3843   -0.2996 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0290   -4.5973   -1.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1501   -3.4788   -0.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2977   -3.6240    1.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5588   -2.4189    2.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1649   -1.1619    1.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1797   -0.7696    0.1544 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6426   -0.2446    0.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6997    2.0700   -2.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4243    0.7276   -1.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9756    0.5884   -3.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1996    2.2436   -3.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5869    4.7506   -2.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3371    5.8205    0.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2624    1.4568    1.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2826    1.9446    0.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8245    0.0211   -0.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4045    1.2360   -1.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5620   -0.8900   -2.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1488   -0.8905   -4.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3846   -1.3809   -2.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1729   -2.4917   -2.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7753   -2.5369    0.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0591   -4.6649   -0.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2676   -4.5505   -2.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4365   -5.5425   -0.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4968   -4.5097   -0.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4446   -3.1948   -1.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7244   -2.8852    0.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8760   -4.4775    1.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7558   -3.9112    1.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2203   -2.6548    3.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6349   -2.2331    2.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0883   -0.3431    2.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2462   -1.3152    1.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3696   -0.9925    0.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9519    0.1251   -0.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7882    0.5746    0.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 19  1  0
 19 16  1  0
 11 10  1  0
 16 17  1  6
  9 10  1  0
 16 18  1  0
 22 23  1  1
  3  2  1  0
 22  9  1  0
 14 15  1  6
 14 22  1  0
  9 32  1  6
 14 13  1  0
  2  1  1  0
  7  3  2  0
 13 11  1  0
  9  8  1  0
 10  2  1  0
  7  8  1  0
 14 16  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
 22 21  1  0
 10 33  1  1
 21 20  1  0
 11 12  1  0
 13 36  1  0
 13 37  1  0
 11 34  1  6
  8 30  1  0
  8 31  1  0
 21 49  1  0
 21 50  1  0
 20 47  1  0
 20 48  1  0
 19 45  1  0
 19 46  1  0
 17 39  1  0
 17 40  1  0
 17 41  1  0
 18 42  1  0
 18 43  1  0
 18 44  1  0
 23 51  1  0
 23 52  1  0
 23 53  1  0
  2 27  1  6
 15 38  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  4 28  1  0
  5 29  1  0
 12 35  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₀H₃₀O₃

Average Mass

318.4570 Da

Monoisotopic Mass

318.21949 Da

IUPAC Name

(1S,2R,7R,9S,10S,11R)-2,6,6,11-tetramethyl-15-oxatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadeca-12(16),13-diene-7,9-diol

Traditional Name

(1S,2R,7R,9S,10S,11R)-2,6,6,11-tetramethyl-15-oxatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadeca-12(16),13-diene-7,9-diol

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])C([H])([H])[C@@]2(O[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]2([H])C([H])([H])C3=C(C([H])=C([H])O3)[C@]([H])(C([H])([H])[H])[C@]12[H]

InChI Identifier

InChI=1S/C20H30O3/c1-12-13-6-9-23-16(13)10-14-17(12)15(21)11-20(22)18(2,3)7-5-8-19(14,20)4/h6,9,12,14-15,17,21-22H,5,7-8,10-11H2,1-4H3/t12-,14-,15-,17-,19+,20+/m0/s1

InChI Key

ZSFVRSNKAULQMO-VDHPAURBSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Guilandina crista	JEOL database	Kalauni, S. K., et al, Chem. Pharm. Bull. 53, 214 (2005)

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Diterpenoid
Naphthofuran
Benzofuran
Heteroaromatic compound
Tertiary alcohol
Furan
Cyclic alcohol
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	3.31	ALOGPS
logP	3.12	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	13.91	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	53.6 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	90.05 m³·mol⁻¹	ChemAxon
Polarizability	36.82 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

9545496

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11370579

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kalauni, S. K., et al. (2005). Kalauni, S. K., et al, Chem. Pharm. Bull. 53, 214 (2005). Chem. Pharm. Bull..

Showing NP-Card for caesalpinin MI (NP0027901)

MOL for NP0027901 (caesalpinin MI)

3D MOL for NP0027901 (caesalpinin MI)

3D SDF for NP0027901 (caesalpinin MI)

3D-SDF for NP0027901 (caesalpinin MI)

PDB for NP0027901 (caesalpinin MI)

3D PDB for NP0027901 (caesalpinin MI)

SMILES for NP0027901 (caesalpinin MI)

INCHI for NP0027901 (caesalpinin MI)

Structure for NP0027901 (caesalpinin MI)

3D Structure for NP0027901 (caesalpinin MI)