NP-MRD: Showing NP-Card for caesalminaxin D (NP0042986)

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Record Information

Version

2.0

Created at

2021-06-21 00:30:33 UTC

Updated at

2021-06-30 00:18:24 UTC

NP-MRD ID

NP0042986

Secondary Accession Numbers

None

Natural Product Identification

Common Name

caesalminaxin D

Provided By

JEOL Database JEOL Logo

Description

caesalminaxin D is found in Caesalpinia minax. It was first documented in 2013 (Zheng, Y., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102303D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306212102303D          

 56 60  0  0  0  0            999 V2000
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    0.3939   -2.5481    2.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7565   -2.9217    5.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7382   -0.4939    6.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1774    1.3944    2.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5830    1.3476    2.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3783   -0.2759    0.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3711   -1.2993    1.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8234    1.7897    0.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2524    1.5782   -0.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4672    0.2400    0.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5141    1.5613   -0.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6787   -1.8576   -3.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0383   -0.1942   -3.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9435   -0.1522   -4.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5245   -1.6357   -4.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6758   -1.1966   -3.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7206    0.2639   -4.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0526    0.3434   -2.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2650    2.2693   -2.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9668    1.8662   -4.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6225    1.8957   -3.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 10  1  0  0  0  0
 10 11  1  0  0  0  0
 15 16  1  0  0  0  0
 15 11  2  0  0  0  0
 23  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6 18  1  0  0  0  0
 27 25  1  0  0  0  0
 19 20  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 25 24  1  0  0  0  0
 10  8  1  0  0  0  0
  8  7  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  2  0  0  0  0
 28 29  1  6  0  0  0
 17 41  1  6  0  0  0
 28 30  1  0  0  0  0
 19 23  1  0  0  0  0
 19 21  1  6  0  0  0
 18 42  1  1  0  0  0
 21 22  2  0  0  0  0
 17 18  1  0  0  0  0
 21 46  1  0  0  0  0
 23 28  1  0  0  0  0
  5  4  1  0  0  0  0
  4  2  1  0  0  0  0
 28 27  1  0  0  0  0
  2  3  2  0  0  0  0
 19 17  1  0  0  0  0
  2  1  1  0  0  0  0
 17 16  1  0  0  0  0
 25 26  1  0  0  0  0
 23 24  1  6  0  0  0
 27 49  1  0  0  0  0
 27 50  1  0  0  0  0
 25 47  1  1  0  0  0
  5 34  1  1  0  0  0
  6 35  1  6  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 10 36  1  6  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
 30 54  1  0  0  0  0
 30 55  1  0  0  0  0
 30 56  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
 26 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0042986

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])O[C@]2([C@@]([H])(OC(=O)C([H])([H])[H])[C@]3([H])OC(=O)[C@]4([H])C5=C(OC([H])=C5[H])C([H])([H])[C@@]([H])([C@@]34[H])[C@]2(C([H])=O)C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H26O8/c1-10(24)28-18-17-16-12(7-13-11(5-6-27-13)15(16)19(26)29-17)21(4,9-23)22(18)20(2,3)8-14(25)30-22/h5-6,9,12,14-18,25H,7-8H2,1-4H3/t12-,14-,15+,16+,17+,18-,21+,22+/m0/s1

> <INCHI_KEY>
LSWYHGKQCPIPOM-BBHMORCPSA-N

> <FORMULA>
C22H26O8

> <MOLECULAR_WEIGHT>
418.442

> <EXACT_MASS>
418.162767797

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
42.36252287101793

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1'S,2R,5S,8'S,9'R,11'S,12'R,15'R)-9'-formyl-5-hydroxy-3,3,9'-trimethyl-14'-oxo-5',13'-dioxaspiro[oxolane-2,10'-tetracyclo[6.6.1.0^{2,6}.0^{12,15}]pentadecane]-2'(6'),3'-dien-11'-yl acetate

> <ALOGPS_LOGP>
1.65

> <JCHEM_LOGP>
1.0978488390000003

> <ALOGPS_LOGS>
-3.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.485653180971394

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.434100877027419

> <JCHEM_PKA_STRONGEST_BASIC>
-2.890732446570535

> <JCHEM_POLAR_SURFACE_AREA>
112.27000000000001

> <JCHEM_REFRACTIVITY>
100.65009999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.83e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1'S,2R,5S,8'S,9'R,11'S,12'R,15'R)-9'-formyl-5-hydroxy-3,3,9'-trimethyl-14'-oxo-5',13'-dioxaspiro[oxolane-2,10'-tetracyclo[6.6.1.0^{2,6}.0^{12,15}]pentadecane]-2'(6'),3'-dien-11'-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 56 60  0  0  0  0  0  0  0  0999 V2000
   -2.6795   -4.7299   -3.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9752   -3.7112   -2.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9980   -3.6803   -1.4583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9524   -2.8121   -2.0463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0494   -1.8273   -0.9898 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2888   -2.4175    0.2006 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8356   -3.5949    0.8217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4587   -3.5750    2.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7101   -4.4626    2.9622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6528   -2.3246    2.4024 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6988   -1.5709    3.6660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7299   -1.9288    5.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7211   -0.7398    5.7292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6840    0.3274    4.8819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6654   -0.1883    3.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6903    0.7259    2.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6829   -0.1037    1.0996 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3203   -1.4635    1.3420 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3684    0.5732   -0.1571 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7991    1.0593    0.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4685    1.7787   -0.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7510    2.9290   -0.1061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3789   -0.4290   -1.4200 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0213   -0.7497   -1.6881 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2465   -0.8770   -3.0896 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1653    0.1276   -3.4665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0703   -0.6682   -3.8124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9256    0.1169   -2.8054 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4218   -0.1349   -3.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6749    1.6166   -3.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7253   -5.2188   -2.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6552   -4.2485   -4.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4644   -5.4915   -3.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1006   -1.6564   -0.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2714   -2.6852   -0.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3939   -2.5481    2.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7565   -2.9217    5.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7382   -0.4939    6.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1774    1.3944    2.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5830    1.3476    2.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3783   -0.2759    0.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3711   -1.2993    1.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8234    1.7897    0.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2524    1.5782   -0.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4672    0.2400    0.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5141    1.5613   -0.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6787   -1.8576   -3.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0383   -0.1942   -3.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9435   -0.1522   -4.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5245   -1.6357   -4.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6758   -1.1966   -3.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7206    0.2639   -4.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0526    0.3434   -2.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2650    2.2693   -2.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9668    1.8662   -4.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6225    1.8957   -3.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 10  1  0
 10 11  1  0
 15 16  1  0
 15 11  2  0
 23  5  1  0
  5  6  1  0
  6 18  1  0
 27 25  1  0
 19 20  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 25 24  1  0
 10  8  1  0
  8  7  1  0
  6  7  1  0
  8  9  2  0
 28 29  1  6
 17 41  1  6
 28 30  1  0
 19 23  1  0
 19 21  1  6
 18 42  1  1
 21 22  2  0
 17 18  1  0
 21 46  1  0
 23 28  1  0
  5  4  1  0
  4  2  1  0
 28 27  1  0
  2  3  2  0
 19 17  1  0
  2  1  1  0
 17 16  1  0
 25 26  1  0
 23 24  1  6
 27 49  1  0
 27 50  1  0
 25 47  1  1
  5 34  1  1
  6 35  1  6
 20 43  1  0
 20 44  1  0
 20 45  1  0
 10 36  1  6
 16 39  1  0
 16 40  1  0
 12 37  1  0
 13 38  1  0
 29 51  1  0
 29 52  1  0
 29 53  1  0
 30 54  1  0
 30 55  1  0
 30 56  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
 26 48  1  0
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      -2.680  -4.730  -3.182  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.975  -3.711  -2.125  0.00  0.00           C+0
HETATM    3  O   UNK     0      -3.998  -3.680  -1.458  0.00  0.00           O+0
HETATM    4  O   UNK     0      -1.952  -2.812  -2.046  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.049  -1.827  -0.990  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.289  -2.418   0.201  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.836  -3.595   0.822  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.459  -3.575   2.167  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.710  -4.463   2.962  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.653  -2.325   2.402  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.699  -1.571   3.666  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.730  -1.929   5.029  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.721  -0.740   5.729  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.684   0.327   4.882  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.665  -0.188   3.631  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.690   0.726   2.442  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.683  -0.104   1.100  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.320  -1.464   1.342  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.368   0.573  -0.157  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.799   1.059   0.163  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.469   1.779  -0.431  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.751   2.929  -0.106  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.379  -0.429  -1.420  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.021  -0.750  -1.688  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.247  -0.877  -3.090  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.165   0.128  -3.466  0.00  0.00           O+0
HETATM   27  C   UNK     0      -1.070  -0.668  -3.812  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.926   0.117  -2.805  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.422  -0.135  -3.064  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.675   1.617  -3.093  0.00  0.00           C+0
HETATM   31  H   UNK     0      -1.725  -5.219  -2.969  0.00  0.00           H+0
HETATM   32  H   UNK     0      -2.655  -4.248  -4.163  0.00  0.00           H+0
HETATM   33  H   UNK     0      -3.464  -5.492  -3.181  0.00  0.00           H+0
HETATM   34  H   UNK     0      -3.101  -1.656  -0.733  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.271  -2.685  -0.117  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.394  -2.548   2.155  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.757  -2.922   5.458  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.738  -0.494   6.782  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.177   1.394   2.464  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.583   1.348   2.532  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.378  -0.276   0.861  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.371  -1.299   1.640  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.823   1.790   0.976  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.252   1.578  -0.684  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.467   0.240   0.439  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.514   1.561  -0.885  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.679  -1.858  -3.314  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.038  -0.194  -3.187  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.944  -0.152  -4.771  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.525  -1.636  -4.047  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.676  -1.197  -3.082  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.721   0.264  -4.041  0.00  0.00           H+0
HETATM   53  H   UNK     0      -4.053   0.343  -2.311  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.265   2.269  -2.446  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.967   1.866  -4.122  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.623   1.896  -3.001  0.00  0.00           H+0
CONECT    1    2   31   32   33                                             
CONECT    2    4    3    1                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5   23    6    4   34                                             
CONECT    6    5   18    7   35                                             
CONECT    7    8    6                                                       
CONECT    8   10    7    9                                                  
CONECT    9    8                                                            
CONECT   10   18   11    8   36                                             
CONECT   11   10   15   12                                                  
CONECT   12   11   13   37                                                  
CONECT   13   12   14   38                                                  
CONECT   14   13   15                                                       
CONECT   15   16   11   14                                                  
CONECT   16   15   17   39   40                                             
CONECT   17   41   18   19   16                                             
CONECT   18   10    6   42   17                                             
CONECT   19   20   23   21   17                                             
CONECT   20   19   43   44   45                                             
CONECT   21   19   22   46                                                  
CONECT   22   21                                                            
CONECT   23    5   19   28   24                                             
CONECT   24   25   23                                                       
CONECT   25   27   24   26   47                                             
CONECT   26   25   48                                                       
CONECT   27   25   28   49   50                                             
CONECT   28   29   30   23   27                                             
CONECT   29   28   51   52   53                                             
CONECT   30   28   54   55   56                                             
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    5                                                            
CONECT   35    6                                                            
CONECT   36   10                                                            
CONECT   37   12                                                            
CONECT   38   13                                                            
CONECT   39   16                                                            
CONECT   40   16                                                            
CONECT   41   17                                                            
CONECT   42   18                                                            
CONECT   43   20                                                            
CONECT   44   20                                                            
CONECT   45   20                                                            
CONECT   46   21                                                            
CONECT   47   25                                                            
CONECT   48   26                                                            
CONECT   49   27                                                            
CONECT   50   27                                                            
CONECT   51   29                                                            
CONECT   52   29                                                            
CONECT   53   29                                                            
CONECT   54   30                                                            
CONECT   55   30                                                            
CONECT   56   30                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  120    0
END

RDKit          3D

56 60  0  0  0  0  0  0  0  0999 V2000
   -2.6795   -4.7299   -3.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9752   -3.7112   -2.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9980   -3.6803   -1.4583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9524   -2.8121   -2.0463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0494   -1.8273   -0.9898 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2888   -2.4175    0.2006 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8356   -3.5949    0.8217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4587   -3.5750    2.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7101   -4.4626    2.9622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6528   -2.3246    2.4024 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6988   -1.5709    3.6660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7299   -1.9288    5.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7211   -0.7398    5.7292 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6903    0.7259    2.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6829   -0.1037    1.0996 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3203   -1.4635    1.3420 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3684    0.5732   -0.1571 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7991    1.0593    0.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4685    1.7787   -0.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7510    2.9290   -0.1061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3789   -0.4290   -1.4200 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0213   -0.7497   -1.6881 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2465   -0.8770   -3.0896 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1653    0.1276   -3.4665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0703   -0.6682   -3.8124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9256    0.1169   -2.8054 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4218   -0.1349   -3.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6749    1.6166   -3.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7253   -5.2188   -2.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6552   -4.2485   -4.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4644   -5.4915   -3.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1006   -1.6564   -0.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2714   -2.6852   -0.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3939   -2.5481    2.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7565   -2.9217    5.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7382   -0.4939    6.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1774    1.3944    2.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5830    1.3476    2.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3783   -0.2759    0.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3711   -1.2993    1.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8234    1.7897    0.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2524    1.5782   -0.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4672    0.2400    0.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5141    1.5613   -0.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6787   -1.8576   -3.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0383   -0.1942   -3.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9435   -0.1522   -4.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5245   -1.6357   -4.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6758   -1.1966   -3.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7206    0.2639   -4.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0526    0.3434   -2.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2650    2.2693   -2.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9668    1.8662   -4.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6225    1.8957   -3.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 10  1  0
 10 11  1  0
 15 16  1  0
 15 11  2  0
 23  5  1  0
  5  6  1  0
  6 18  1  0
 27 25  1  0
 19 20  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 25 24  1  0
 10  8  1  0
  8  7  1  0
  6  7  1  0
  8  9  2  0
 28 29  1  6
 17 41  1  6
 28 30  1  0
 19 23  1  0
 19 21  1  6
 18 42  1  1
 21 22  2  0
 17 18  1  0
 21 46  1  0
 23 28  1  0
  5  4  1  0
  4  2  1  0
 28 27  1  0
  2  3  2  0
 19 17  1  0
  2  1  1  0
 17 16  1  0
 25 26  1  0
 23 24  1  6
 27 49  1  0
 27 50  1  0
 25 47  1  1
  5 34  1  1
  6 35  1  6
 20 43  1  0
 20 44  1  0
 20 45  1  0
 10 36  1  6
 16 39  1  0
 16 40  1  0
 12 37  1  0
 13 38  1  0
 29 51  1  0
 29 52  1  0
 29 53  1  0
 30 54  1  0
 30 55  1  0
 30 56  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
 26 48  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₂₆O₈

Average Mass

418.4420 Da

Monoisotopic Mass

418.16277 Da

IUPAC Name

(1'S,2R,5S,8'S,9'R,11'S,12'R,15'R)-9'-formyl-5-hydroxy-3,3,9'-trimethyl-14'-oxo-5',13'-dioxaspiro[oxolane-2,10'-tetracyclo[6.6.1.0^{2,6}.0^{12,15}]pentadecane]-2'(6'),3'-dien-11'-yl acetate

Traditional Name

(1'S,2R,5S,8'S,9'R,11'S,12'R,15'R)-9'-formyl-5-hydroxy-3,3,9'-trimethyl-14'-oxo-5',13'-dioxaspiro[oxolane-2,10'-tetracyclo[6.6.1.0^{2,6}.0^{12,15}]pentadecane]-2'(6'),3'-dien-11'-yl acetate

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])O[C@]2([C@@]([H])(OC(=O)C([H])([H])[H])[C@]3([H])OC(=O)[C@]4([H])C5=C(OC([H])=C5[H])C([H])([H])[C@@]([H])([C@@]34[H])[C@]2(C([H])=O)C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C1([H])[H]

InChI Identifier

InChI=1S/C22H26O8/c1-10(24)28-18-17-16-12(7-13-11(5-6-27-13)15(16)19(26)29-17)21(4,9-23)22(18)20(2,3)8-14(25)30-22/h5-6,9,12,14-18,25H,7-8H2,1-4H3/t12-,14-,15+,16+,17+,18-,21+,22+/m0/s1

InChI Key

LSWYHGKQCPIPOM-BBHMORCPSA-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
Caesalpinia minax	JEOL database	Zheng, Y., et al, J. Nat. Prod. 76, 2210 (2013)

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	1.65	ALOGPS
logP	1.1	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	12.43	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	112.27 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	100.65 m³·mol⁻¹	ChemAxon
Polarizability	42.36 Å³	ChemAxon
Number of Rings	5	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

Not Available

References

General References

Zheng, Y., et al. (2013). Zheng, Y., et al, J. Nat. Prod. 76, 2210 (2013). J. Nat. Prod..

Showing NP-Card for caesalminaxin D (NP0042986)

MOL for NP0042986 (caesalminaxin D)

3D MOL for NP0042986 (caesalminaxin D)

3D SDF for NP0042986 (caesalminaxin D)

3D-SDF for NP0042986 (caesalminaxin D)

PDB for NP0042986 (caesalminaxin D)

3D PDB for NP0042986 (caesalminaxin D)

SMILES for NP0042986 (caesalminaxin D)

INCHI for NP0042986 (caesalminaxin D)

Structure for NP0042986 (caesalminaxin D)

3D Structure for NP0042986 (caesalminaxin D)