NP-MRD: Showing NP-Card for caesalminaxin J (NP0042991)

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Record Information

Version

2.0

Created at

2021-06-21 00:30:45 UTC

Updated at

2021-06-30 00:18:25 UTC

NP-MRD ID

NP0042991

Secondary Accession Numbers

None

Natural Product Identification

Common Name

caesalminaxin J

Provided By

JEOL Database JEOL Logo

Description

caesalminaxin J 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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 23 56  1  0
 26 60  1  0
 26 61  1  0
 26 62  1  0
 32 68  1  0
 32 69  1  0
 32 70  1  0
 12 46  1  0
 12 47  1  0
  1 36  1  0
  1 37  1  0
 20 53  1  0
 20 54  1  0
 20 55  1  0
  4 38  1  0
  5 39  1  6
 11 43  1  0
 11 44  1  0
 11 45  1  0
  7 40  1  0
  7 41  1  0
  7 42  1  0
M  END


  Mrv1652306212102303D          

 73 76  0  0  0  0            999 V2000
   -0.7235   -1.2811    3.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0394   -1.5773    1.8363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4116   -1.8596    1.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2468   -2.7538    2.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4851   -2.8133    1.1995 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5688   -2.3716    2.0029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8119   -2.5286    1.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2626   -1.9582    0.0643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0455   -1.2330    0.2917 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2500    0.1762    0.4254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2245    0.5531    1.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1045   -1.4304   -0.9054 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6743   -0.8825   -0.5971 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0702   -1.6474    0.6308 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3874   -1.2197    0.9474 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9375   -2.1914    1.8664 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3115   -1.0726   -0.2927 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5543   -0.4737    0.1645 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5063   -1.3153    0.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7118   -0.5472    1.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3947   -2.5333    0.6992 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6675   -0.1886   -1.4117 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3310    1.0672   -0.7637 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6553    0.2110   -2.6054 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4378   -0.9780   -3.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7414    1.2424   -2.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8717    0.9295   -3.7391 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6070    0.2116   -4.1851 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3548   -0.0345   -3.0217 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7807    1.2452   -2.4982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8958    1.7910   -3.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2678    3.0480   -2.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5041    1.3332   -4.0184 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2916   -0.8671   -1.8608 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4510   -2.3240   -2.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4764   -1.2456    3.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2934   -1.0703    3.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6062   -2.1892    2.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5429   -2.0605   -0.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1950   -0.0849    0.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8167   -1.6638   -3.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9649   -1.5505   -2.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2022   -0.6214   -3.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2700    1.6413   -3.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3153    2.1028   -1.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5116    0.7990   -1.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5998    1.9435   -3.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8592   -0.7274   -4.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2202   -0.5812   -3.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1683    3.4736   -2.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4574    3.7765   -2.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4779    2.8223   -1.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5143   -2.7413   -2.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8618   -3.0037   -1.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0807   -2.4021   -3.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
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 31 32  1  0  0  0  0
 15 14  1  0  0  0  0
 31 33  2  0  0  0  0
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 34 29  1  0  0  0  0
 34 35  1  6  0  0  0
 13 12  1  0  0  0  0
 14  2  1  0  0  0  0
  9 12  1  0  0  0  0
  3  2  1  0  0  0  0
 34 22  1  0  0  0  0
 15 16  1  0  0  0  0
  2  1  2  3  0  0  0
 18 19  1  0  0  0  0
 22 23  1  1  0  0  0
 19 20  1  0  0  0  0
 28 27  1  0  0  0  0
 19 21  2  0  0  0  0
  9  3  1  0  0  0  0
 24 26  1  0  0  0  0
 28 29  1  0  0  0  0
 17 18  1  0  0  0  0
 27 24  1  0  0  0  0
 13 48  1  1  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  8  9  1  0  0  0  0
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 29 30  1  0  0  0  0
 10 11  1  0  0  0  0
 22 17  1  0  0  0  0
  5  6  1  0  0  0  0
 30 31  1  0  0  0  0
  6  7  1  0  0  0  0
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  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
 20 53  1  0  0  0  0
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  4 38  1  0  0  0  0
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 11 45  1  0  0  0  0
  7 40  1  0  0  0  0
  7 41  1  0  0  0  0
  7 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0042991

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]2(O[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]2(C([H])([H])[H])[C@@]2([H])C([H])([H])[C@@]3(OC([H])([H])[H])O[C@]([H])(OC([H])([H])[H])C([H])=C3C(=C([H])[H])[C@]12[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H38O9/c1-13-16-11-19(31-7)35-25(16,32-8)12-17-20(13)21(29)22(34-15(3)28)26(30)23(4,5)10-9-18(24(17,26)6)33-14(2)27/h11,17-22,29-30H,1,9-10,12H2,2-8H3/t17-,18-,19-,20-,21+,22-,24-,25+,26+/m0/s1

> <INCHI_KEY>
QGOYYGHFRBOLGP-DEPBQUIUSA-N

> <FORMULA>
C26H38O9

> <MOLECULAR_WEIGHT>
494.581

> <EXACT_MASS>
494.251582804

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
52.39285471229927

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,3S,7R,8S,9R,10R,14S,16R)-3-(acetyloxy)-7,9-dihydroxy-14,16-dimethoxy-2,6,6-trimethyl-11-methylidene-15-oxatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadec-12-en-8-yl acetate

> <ALOGPS_LOGP>
2.41

> <JCHEM_LOGP>
1.548765002999997

> <ALOGPS_LOGS>
-3.15

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.922269493035053

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.938757372809043

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3459903960508948

> <JCHEM_POLAR_SURFACE_AREA>
120.75

> <JCHEM_REFRACTIVITY>
124.15319999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.47e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,3S,7R,8S,9R,10R,14S,16R)-3-(acetyloxy)-7,9-dihydroxy-14,16-dimethoxy-2,6,6-trimethyl-11-methylidene-15-oxatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadec-12-en-8-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 73 76  0  0  0  0  0  0  0  0999 V2000
   -0.7235   -1.2811    3.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0394   -1.5773    1.8363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4116   -1.8596    1.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2468   -2.7538    2.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4851   -2.8133    1.1995 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5688   -2.3716    2.0029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8119   -2.5286    1.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2626   -1.9582    0.0643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0455   -1.2330    0.2917 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2500    0.1762    0.4254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2245    0.5531    1.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1045   -1.4304   -0.9054 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3310    1.0672   -0.7637 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1950   -0.0849    0.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7103    1.5546   -1.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8167   -1.6638   -3.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9649   -1.5505   -2.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2022   -0.6214   -3.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2700    1.6413   -3.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3153    2.1028   -1.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5116    0.7990   -1.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5998    1.9435   -3.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5199    1.0662   -4.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8592   -0.7274   -4.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1150    0.8379   -4.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2202   -0.5812   -3.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1683    3.4736   -2.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4574    3.7765   -2.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4779    2.8223   -1.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5143   -2.7413   -2.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8618   -3.0037   -1.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0807   -2.4021   -3.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 15  1  0
 31 32  1  0
 15 14  1  0
 31 33  2  0
 24 22  1  0
 14 49  1  6
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 34 35  1  6
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 14  2  1  0
  9 12  1  0
  3  2  1  0
 34 22  1  0
 15 16  1  0
  2  1  2  3
 18 19  1  0
 22 23  1  1
 19 20  1  0
 28 27  1  0
 19 21  2  0
  9  3  1  0
 24 26  1  0
 28 29  1  0
 17 18  1  0
 27 24  1  0
 13 48  1  1
  3  4  2  0
  4  5  1  0
  5  8  1  0
  8  9  1  0
 34 13  1  0
  9 10  1  1
 29 30  1  0
 10 11  1  0
 22 17  1  0
  5  6  1  0
 30 31  1  0
  6  7  1  0
 28 65  1  0
 28 66  1  0
 27 63  1  0
 27 64  1  0
 29 67  1  6
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 25 58  1  0
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  5 39  1  6
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 11 44  1  0
 11 45  1  0
  7 40  1  0
  7 41  1  0
  7 42  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      -0.724  -1.281   3.108  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.039  -1.577   1.836  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.412  -1.860   1.488  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.247  -2.754   2.016  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.485  -2.813   1.200  0.00  0.00           C+0
HETATM    6  O   UNK     0      -5.569  -2.372   2.003  0.00  0.00           O+0
HETATM    7  C   UNK     0      -6.812  -2.529   1.334  0.00  0.00           C+0
HETATM    8  O   UNK     0      -4.263  -1.958   0.064  0.00  0.00           O+0
HETATM    9  C   UNK     0      -3.046  -1.233   0.292  0.00  0.00           C+0
HETATM   10  O   UNK     0      -3.250   0.176   0.425  0.00  0.00           O+0
HETATM   11  C   UNK     0      -4.224   0.553   1.385  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.104  -1.430  -0.905  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.674  -0.883  -0.597  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.070  -1.647   0.631  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.387  -1.220   0.947  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.938  -2.191   1.866  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.312  -1.073  -0.293  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.554  -0.474   0.165  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.506  -1.315   0.643  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.712  -0.547   1.086  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.395  -2.533   0.699  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.668  -0.189  -1.412  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.331   1.067  -0.764  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.655   0.211  -2.605  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.438  -0.978  -3.205  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.741   1.242  -2.169  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.872   0.930  -3.739  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.607   0.212  -4.185  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.355  -0.035  -3.022  0.00  0.00           C+0
HETATM   30  O   UNK     0      -0.781   1.245  -2.498  0.00  0.00           O+0
HETATM   31  C   UNK     0      -1.896   1.791  -3.063  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.268   3.048  -2.339  0.00  0.00           C+0
HETATM   33  O   UNK     0      -2.504   1.333  -4.018  0.00  0.00           O+0
HETATM   34  C   UNK     0       0.292  -0.867  -1.861  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.451  -2.324  -2.376  0.00  0.00           C+0
HETATM   36  H   UNK     0      -1.476  -1.246   3.890  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.293  -1.070   3.421  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.052  -3.388   2.865  0.00  0.00           H+0
HETATM   39  H   UNK     0      -4.658  -3.835   0.843  0.00  0.00           H+0
HETATM   40  H   UNK     0      -7.606  -2.189   2.004  0.00  0.00           H+0
HETATM   41  H   UNK     0      -6.989  -3.581   1.092  0.00  0.00           H+0
HETATM   42  H   UNK     0      -6.845  -1.921   0.425  0.00  0.00           H+0
HETATM   43  H   UNK     0      -4.247   1.646   1.428  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.975   0.183   2.383  0.00  0.00           H+0
HETATM   45  H   UNK     0      -5.218   0.213   1.083  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.543  -0.913  -1.764  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.065  -2.494  -1.170  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.813   0.158  -0.273  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.031  -2.717   0.376  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.388  -0.266   1.490  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.664  -2.683   1.434  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.543  -2.061  -0.704  0.00  0.00           H+0
HETATM   53  H   UNK     0       6.420  -1.230   1.563  0.00  0.00           H+0
HETATM   54  H   UNK     0       6.195  -0.085   0.222  0.00  0.00           H+0
HETATM   55  H   UNK     0       5.421   0.212   1.816  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.710   1.555  -1.338  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.817  -1.664  -3.777  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.965  -1.551  -2.436  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.202  -0.621  -3.907  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.270   1.641  -3.045  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.315   2.103  -1.644  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.512   0.799  -1.535  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.600   1.944  -3.416  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.520   1.066  -4.615  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.859  -0.727  -4.687  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.115   0.838  -4.939  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.220  -0.581  -3.415  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.168   3.474  -2.791  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.457   3.777  -2.421  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.478   2.822  -1.290  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.514  -2.741  -2.683  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.862  -3.004  -1.627  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.081  -2.402  -3.258  0.00  0.00           H+0
CONECT    1    2   36   37                                                  
CONECT    2   14    3    1                                                  
CONECT    3    2    9    4                                                  
CONECT    4    3    5   38                                                  
CONECT    5    4    8    6   39                                             
CONECT    6    5    7                                                       
CONECT    7    6   40   41   42                                             
CONECT    8    5    9                                                       
CONECT    9   12    3    8   10                                             
CONECT   10    9   11                                                       
CONECT   11   10   43   44   45                                             
CONECT   12   13    9   46   47                                             
CONECT   13   14   12   48   34                                             
CONECT   14   15   49   13    2                                             
CONECT   15   17   14   16   50                                             
CONECT   16   15   51                                                       
CONECT   17   15   18   22   52                                             
CONECT   18   19   17                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19   53   54   55                                             
CONECT   21   19                                                            
CONECT   22   24   34   23   17                                             
CONECT   23   22   56                                                       
CONECT   24   22   25   26   27                                             
CONECT   25   24   57   58   59                                             
CONECT   26   24   60   61   62                                             
CONECT   27   28   24   63   64                                             
CONECT   28   27   29   65   66                                             
CONECT   29   34   28   30   67                                             
CONECT   30   29   31                                                       
CONECT   31   32   33   30                                                  
CONECT   32   31   68   69   70                                             
CONECT   33   31                                                            
CONECT   34   29   35   22   13                                             
CONECT   35   34   71   72   73                                             
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    4                                                            
CONECT   39    5                                                            
CONECT   40    7                                                            
CONECT   41    7                                                            
CONECT   42    7                                                            
CONECT   43   11                                                            
CONECT   44   11                                                            
CONECT   45   11                                                            
CONECT   46   12                                                            
CONECT   47   12                                                            
CONECT   48   13                                                            
CONECT   49   14                                                            
CONECT   50   15                                                            
CONECT   51   16                                                            
CONECT   52   17                                                            
CONECT   53   20                                                            
CONECT   54   20                                                            
CONECT   55   20                                                            
CONECT   56   23                                                            
CONECT   57   25                                                            
CONECT   58   25                                                            
CONECT   59   25                                                            
CONECT   60   26                                                            
CONECT   61   26                                                            
CONECT   62   26                                                            
CONECT   63   27                                                            
CONECT   64   27                                                            
CONECT   65   28                                                            
CONECT   66   28                                                            
CONECT   67   29                                                            
CONECT   68   32                                                            
CONECT   69   32                                                            
CONECT   70   32                                                            
CONECT   71   35                                                            
CONECT   72   35                                                            
CONECT   73   35                                                            
MASTER        0    0    0    0    0    0    0    0   73    0  152    0
END

RDKit          3D

73 76  0  0  0  0  0  0  0  0999 V2000
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   -5.5688   -2.3716    2.0029 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2626   -1.9582    0.0643 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2500    0.1762    0.4254 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1045   -1.4304   -0.9054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6743   -0.8825   -0.5971 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.2678    3.0480   -2.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4510   -2.3240   -2.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9894   -3.5810    1.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2022   -0.6214   -3.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2700    1.6413   -3.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3153    2.1028   -1.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5116    0.7990   -1.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5998    1.9435   -3.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5199    1.0662   -4.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8592   -0.7274   -4.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1150    0.8379   -4.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2202   -0.5812   -3.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1683    3.4736   -2.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4574    3.7765   -2.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4779    2.8223   -1.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5143   -2.7413   -2.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8618   -3.0037   -1.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0807   -2.4021   -3.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 15  1  0
 31 32  1  0
 15 14  1  0
 31 33  2  0
 24 22  1  0
 14 49  1  6
 13 14  1  0
 24 25  1  6
 34 29  1  0
 34 35  1  6
 13 12  1  0
 14  2  1  0
  9 12  1  0
  3  2  1  0
 34 22  1  0
 15 16  1  0
  2  1  2  3
 18 19  1  0
 22 23  1  1
 19 20  1  0
 28 27  1  0
 19 21  2  0
  9  3  1  0
 24 26  1  0
 28 29  1  0
 17 18  1  0
 27 24  1  0
 13 48  1  1
  3  4  2  0
  4  5  1  0
  5  8  1  0
  8  9  1  0
 34 13  1  0
  9 10  1  1
 29 30  1  0
 10 11  1  0
 22 17  1  0
  5  6  1  0
 30 31  1  0
  6  7  1  0
 28 65  1  0
 28 66  1  0
 27 63  1  0
 27 64  1  0
 29 67  1  6
 17 52  1  6
 15 50  1  1
 25 57  1  0
 25 58  1  0
 25 59  1  0
 35 71  1  0
 35 72  1  0
 35 73  1  0
 16 51  1  0
 23 56  1  0
 26 60  1  0
 26 61  1  0
 26 62  1  0
 32 68  1  0
 32 69  1  0
 32 70  1  0
 12 46  1  0
 12 47  1  0
  1 36  1  0
  1 37  1  0
 20 53  1  0
 20 54  1  0
 20 55  1  0
  4 38  1  0
  5 39  1  6
 11 43  1  0
 11 44  1  0
 11 45  1  0
  7 40  1  0
  7 41  1  0
  7 42  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₃₈O₉

Average Mass

494.5810 Da

Monoisotopic Mass

494.25158 Da

IUPAC Name

(1S,2S,3S,7R,8S,9R,10R,14S,16R)-3-(acetyloxy)-7,9-dihydroxy-14,16-dimethoxy-2,6,6-trimethyl-11-methylidene-15-oxatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadec-12-en-8-yl acetate

Traditional Name

(1S,2S,3S,7R,8S,9R,10R,14S,16R)-3-(acetyloxy)-7,9-dihydroxy-14,16-dimethoxy-2,6,6-trimethyl-11-methylidene-15-oxatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadec-12-en-8-yl acetate

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]2(O[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]2(C([H])([H])[H])[C@@]2([H])C([H])([H])[C@@]3(OC([H])([H])[H])O[C@]([H])(OC([H])([H])[H])C([H])=C3C(=C([H])[H])[C@]12[H]

InChI Identifier

InChI=1S/C26H38O9/c1-13-16-11-19(31-7)35-25(16,32-8)12-17-20(13)21(29)22(34-15(3)28)26(30)23(4,5)10-9-18(24(17,26)6)33-14(2)27/h11,17-22,29-30H,1,9-10,12H2,2-8H3/t17-,18-,19-,20-,21+,22-,24-,25+,26+/m0/s1

InChI Key

QGOYYGHFRBOLGP-DEPBQUIUSA-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	2.41	ALOGPS
logP	1.55	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	12.94	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	120.75 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	124.15 m³·mol⁻¹	ChemAxon
Polarizability	52.39 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	Yes	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..

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SMILES for NP0042991 (caesalminaxin J)

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Structure for NP0042991 (caesalminaxin J)

3D Structure for NP0042991 (caesalminaxin J)