NP-MRD: Showing NP-Card for phanginin S (NP0042498)

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Record Information

Version

2.0

Created at

2021-06-21 00:08:45 UTC

Updated at

2021-06-30 00:17:37 UTC

NP-MRD ID

NP0042498

Secondary Accession Numbers

None

Natural Product Identification

Common Name

phanginin S

Provided By

JEOL Database JEOL Logo

Description

phanginin S is found in Caesalpinia sappan. phanginin S was first documented in 2013 (Zhang, J., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102083D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306212102083D          

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    1.4365   -0.6316   -0.7781 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7988    0.7389   -0.6203 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.0819    0.9044    0.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4832   -0.7592   -2.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1209    1.0319   -3.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3515    3.0080   -3.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8134    2.3482   -2.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0370    3.7992   -1.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7691    6.0634   -2.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1822    4.3557   -2.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9160   -2.0997   -1.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1290   -2.6163   -3.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4081   -5.5660   -5.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4804   -5.0587   -4.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7068   -2.5581   -2.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6009   -3.7856   -0.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2062   -3.1749   -0.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0606   -4.6099   -1.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2408   -0.7557   -2.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5263   -0.5194   -0.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128   -1.2150    0.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1135    1.3614   -1.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2053    1.2072    0.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9159   -0.0791    0.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 46  1  1  0  0  0
 10 18  1  0  0  0  0
 30 60  1  1  0  0  0
 20 24  2  0  0  0  0
 30 29  1  0  0  0  0
 29 28  1  0  0  0  0
 28 27  1  0  0  0  0
  5 30  1  0  0  0  0
 10 11  1  6  0  0  0
 24 23  1  0  0  0  0
 23 22  2  0  0  0  0
 22 21  1  0  0  0  0
 21 20  1  0  0  0  0
 18 27  1  0  0  0  0
  8  7  1  0  0  0  0
 27 25  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  0  0  0  0
 10 30  1  0  0  0  0
 25 26  1  0  0  0  0
 20 19  1  0  0  0  0
 27 55  1  6  0  0  0
 19 18  1  0  0  0  0
  3  4  2  0  0  0  0
 24 25  1  0  0  0  0
  3  2  1  0  0  0  0
  2  1  1  0  0  0  0
 12 13  1  0  0  0  0
  8  9  1  0  0  0  0
 10  8  1  0  0  0  0
 13 14  1  0  0  0  0
 12 11  1  0  0  0  0
 14 15  1  0  0  0  0
  5  3  1  1  0  0  0
 15 16  1  0  0  0  0
 13  5  1  0  0  0  0
 15 17  2  0  0  0  0
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 19 47  1  0  0  0  0
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 25 51  1  6  0  0  0
  8 36  1  1  0  0  0
 23 50  1  0  0  0  0
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  6 34  1  0  0  0  0
  6 35  1  0  0  0  0
 26 52  1  0  0  0  0
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  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  9 37  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0042498

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])OC([H])([H])[C@]2(C(=O)OC([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])C([H])([H])[C@]11[C@@]3([H])C([H])([H])C4=C(C([H])=C([H])O4)[C@]([H])(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])([H])[C@@]21[H]

> <INCHI_IDENTIFIER>
InChI=1S/C23H30O7/c1-12-14-4-5-18-22(16(14)10-17-15(12)7-9-28-17)8-6-19(30-13(2)24)23(18,20(25)27-3)11-29-21(22)26/h7,9,12,14,16,18-19,21,26H,4-6,8,10-11H2,1-3H3/t12-,14+,16+,18-,19+,21-,22-,23-/m1/s1

> <INCHI_KEY>
FPDAFBQOLXOEHH-LDTTYCEYSA-N

> <FORMULA>
C23H30O7

> <MOLECULAR_WEIGHT>
418.486

> <EXACT_MASS>
418.199153306

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
44.502224114624866

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (1R,2S,9R,10S,13R,14S,17R,20S)-20-(acetyloxy)-17-hydroxy-9-methyl-5,16-dioxapentacyclo[12.3.3.0^{1,13}.0^{2,10}.0^{4,8}]icosa-4(8),6-diene-14-carboxylate

> <ALOGPS_LOGP>
2.44

> <JCHEM_LOGP>
2.2867091943333344

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.942646128287153

> <JCHEM_PKA_STRONGEST_BASIC>
-2.732004634481148

> <JCHEM_POLAR_SURFACE_AREA>
95.2

> <JCHEM_REFRACTIVITY>
105.34899999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.84e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1R,2S,9R,10S,13R,14S,17R,20S)-20-(acetyloxy)-17-hydroxy-9-methyl-5,16-dioxapentacyclo[12.3.3.0^{1,13}.0^{2,10}.0^{4,8}]icosa-4(8),6-diene-14-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 60 64  0  0  0  0  0  0  0  0999 V2000
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   -3.5476   -0.7328   -2.6432 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1785    0.9454   -2.9870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7242    2.3592   -2.7419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3655    2.9522   -1.3699 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0042    3.4400   -1.4301 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6322    5.0487   -1.8883 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6391   -1.4428   -2.0730 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1535   -2.1567   -3.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2140   -3.2115   -3.8030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5496   -4.0234   -4.8337 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5173   -4.8458   -5.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5251   -4.5578   -4.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0439   -3.4939   -3.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6528   -2.7525   -2.1927 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6230   -3.6235   -0.9293 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9363   -1.3569   -2.0343 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4365   -0.6316   -0.7781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7988    0.7389   -0.6203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7315    0.6080   -0.5212 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.5637    2.4506    0.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0819    0.9044    0.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9959   -1.0331   -0.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4832   -0.7592   -2.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1209    1.0319   -3.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6770    0.5652   -3.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3515    3.0080   -3.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8134    2.3482   -2.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0370    3.7992   -1.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7691    6.0634   -2.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1822    4.3557   -2.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0120    5.0095   -0.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9160   -2.0997   -1.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1290   -2.6163   -3.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2625   -1.4550   -4.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4081   -5.5660   -5.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4804   -5.0587   -4.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7068   -2.5581   -2.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6009   -3.7856   -0.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2062   -3.1749   -0.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0606   -4.6099   -1.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2408   -0.7557   -2.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5263   -0.5194   -0.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128   -1.2150    0.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1135    1.3614   -1.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2053    1.2072    0.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9159   -0.0791    0.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 46  1  1
 10 18  1  0
 30 60  1  1
 20 24  2  0
 30 29  1  0
 29 28  1  0
 28 27  1  0
  5 30  1  0
 10 11  1  6
 24 23  1  0
 23 22  2  0
 22 21  1  0
 21 20  1  0
 18 27  1  0
  8  7  1  0
 27 25  1  0
  5  6  1  0
  7  6  1  0
 10 30  1  0
 25 26  1  0
 20 19  1  0
 27 55  1  6
 19 18  1  0
  3  4  2  0
 24 25  1  0
  3  2  1  0
  2  1  1  0
 12 13  1  0
  8  9  1  0
 10  8  1  0
 13 14  1  0
 12 11  1  0
 14 15  1  0
  5  3  1  1
 15 16  1  0
 13  5  1  0
 15 17  2  0
 12 40  1  0
 12 41  1  0
 13 42  1  1
 11 38  1  0
 11 39  1  0
 29 58  1  0
 29 59  1  0
 28 56  1  0
 28 57  1  0
 19 47  1  0
 19 48  1  0
 25 51  1  6
  8 36  1  1
 23 50  1  0
 22 49  1  0
  6 34  1  0
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 26 52  1  0
 26 53  1  0
 26 54  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  9 37  1  0
 16 43  1  0
 16 44  1  0
 16 45  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      -0.914   4.457   2.448  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.288   3.856   1.207  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.039   2.521   1.129  0.00  0.00           C+0
HETATM    4  O   UNK     0      -0.582   1.854   2.050  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.489   1.931  -0.207  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.964   1.555   0.027  0.00  0.00           C+0
HETATM    7  O   UNK     0      -3.546   0.906  -1.097  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.871  -0.278  -1.490  0.00  0.00           C+0
HETATM    9  O   UNK     0      -3.548  -0.733  -2.643  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.351  -0.048  -1.793  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.179   0.945  -2.987  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.724   2.359  -2.742  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.365   2.952  -1.370  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.004   3.440  -1.430  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.175   4.705  -1.902  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.632   5.049  -1.888  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.710   5.457  -2.282  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.639  -1.443  -2.073  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.153  -2.157  -3.367  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.214  -3.212  -3.803  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.550  -4.023  -4.834  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.517  -4.846  -5.029  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.525  -4.558  -4.133  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.044  -3.494  -3.333  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.653  -2.753  -2.193  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.623  -3.624  -0.929  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.936  -1.357  -2.034  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.437  -0.632  -0.778  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.799   0.739  -0.620  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.732   0.608  -0.521  0.00  0.00           C+0
HETATM   31  H   UNK     0      -1.131   5.527   2.384  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.158   4.331   2.628  0.00  0.00           H+0
HETATM   33  H   UNK     0      -1.500   4.032   3.269  0.00  0.00           H+0
HETATM   34  H   UNK     0      -3.564   2.451   0.229  0.00  0.00           H+0
HETATM   35  H   UNK     0      -3.082   0.904   0.904  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.996  -1.033  -0.703  0.00  0.00           H+0
HETATM   37  H   UNK     0      -4.483  -0.759  -2.381  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.121   1.032  -3.258  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.677   0.565  -3.885  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.351   3.008  -3.544  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.813   2.348  -2.861  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.037   3.799  -1.176  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.769   6.063  -2.273  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.182   4.356  -2.530  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.012   5.010  -0.864  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.916  -2.100  -1.234  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.129  -2.616  -3.179  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.262  -1.455  -4.197  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.408  -5.566  -5.827  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.480  -5.059  -4.068  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.707  -2.558  -2.434  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.601  -3.786  -0.571  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.206  -3.175  -0.120  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.061  -4.610  -1.123  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.241  -0.756  -2.904  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.526  -0.519  -0.825  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.213  -1.215   0.122  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.113   1.361  -1.461  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.205   1.207   0.282  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.916  -0.079   0.321  0.00  0.00           H+0
CONECT    1    2   31   32   33                                             
CONECT    2    3    1                                                       
CONECT    3    4    2    5                                                  
CONECT    4    3                                                            
CONECT    5   30    6    3   13                                             
CONECT    6    5    7   34   35                                             
CONECT    7    8    6                                                       
CONECT    8    7    9   10   36                                             
CONECT    9    8   37                                                       
CONECT   10   18   11   30    8                                             
CONECT   11   10   12   38   39                                             
CONECT   12   13   11   40   41                                             
CONECT   13   12   14    5   42                                             
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15   43   44   45                                             
CONECT   17   15                                                            
CONECT   18   46   10   27   19                                             
CONECT   19   20   18   47   48                                             
CONECT   20   24   21   19                                                  
CONECT   21   22   20                                                       
CONECT   22   23   21   49                                                  
CONECT   23   24   22   50                                                  
CONECT   24   20   23   25                                                  
CONECT   25   27   26   24   51                                             
CONECT   26   25   52   53   54                                             
CONECT   27   28   18   25   55                                             
CONECT   28   29   27   56   57                                             
CONECT   29   30   28   58   59                                             
CONECT   30   60   29    5   10                                             
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    6                                                            
CONECT   35    6                                                            
CONECT   36    8                                                            
CONECT   37    9                                                            
CONECT   38   11                                                            
CONECT   39   11                                                            
CONECT   40   12                                                            
CONECT   41   12                                                            
CONECT   42   13                                                            
CONECT   43   16                                                            
CONECT   44   16                                                            
CONECT   45   16                                                            
CONECT   46   18                                                            
CONECT   47   19                                                            
CONECT   48   19                                                            
CONECT   49   22                                                            
CONECT   50   23                                                            
CONECT   51   25                                                            
CONECT   52   26                                                            
CONECT   53   26                                                            
CONECT   54   26                                                            
CONECT   55   27                                                            
CONECT   56   28                                                            
CONECT   57   28                                                            
CONECT   58   29                                                            
CONECT   59   29                                                            
CONECT   60   30                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  128    0
END

RDKit          3D

60 64  0  0  0  0  0  0  0  0999 V2000
   -0.9142    4.4571    2.4481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2877    3.8558    1.2069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0386    2.5205    1.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5820    1.8538    2.0500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4886    1.9314   -0.2074 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9644    1.5547    0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5460    0.9064   -1.0967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8711   -0.2784   -1.4897 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5476   -0.7328   -2.6432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3506   -0.0477   -1.7932 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1785    0.9454   -2.9870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7242    2.3592   -2.7419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3655    2.9522   -1.3699 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0042    3.4400   -1.4301 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1746    4.7049   -1.9020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6322    5.0487   -1.8883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7100    5.4570   -2.2823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6391   -1.4428   -2.0730 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1535   -2.1567   -3.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2140   -3.2115   -3.8030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5496   -4.0234   -4.8337 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5173   -4.8458   -5.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5251   -4.5578   -4.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0439   -3.4939   -3.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6528   -2.7525   -2.1927 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6230   -3.6235   -0.9293 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9363   -1.3569   -2.0343 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4365   -0.6316   -0.7781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7988    0.7389   -0.6203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7315    0.6080   -0.5212 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1311    5.5269    2.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1579    4.3309    2.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4997    4.0321    3.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5637    2.4506    0.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0819    0.9044    0.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9959   -1.0331   -0.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4832   -0.7592   -2.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1209    1.0319   -3.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6770    0.5652   -3.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3515    3.0080   -3.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8134    2.3482   -2.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0370    3.7992   -1.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7691    6.0634   -2.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1822    4.3557   -2.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0120    5.0095   -0.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9160   -2.0997   -1.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1290   -2.6163   -3.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2625   -1.4550   -4.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4081   -5.5660   -5.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4804   -5.0587   -4.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7068   -2.5581   -2.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6009   -3.7856   -0.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2062   -3.1749   -0.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0606   -4.6099   -1.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2408   -0.7557   -2.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5263   -0.5194   -0.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128   -1.2150    0.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1135    1.3614   -1.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2053    1.2072    0.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9159   -0.0791    0.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 46  1  1
 10 18  1  0
 30 60  1  1
 20 24  2  0
 30 29  1  0
 29 28  1  0
 28 27  1  0
  5 30  1  0
 10 11  1  6
 24 23  1  0
 23 22  2  0
 22 21  1  0
 21 20  1  0
 18 27  1  0
  8  7  1  0
 27 25  1  0
  5  6  1  0
  7  6  1  0
 10 30  1  0
 25 26  1  0
 20 19  1  0
 27 55  1  6
 19 18  1  0
  3  4  2  0
 24 25  1  0
  3  2  1  0
  2  1  1  0
 12 13  1  0
  8  9  1  0
 10  8  1  0
 13 14  1  0
 12 11  1  0
 14 15  1  0
  5  3  1  1
 15 16  1  0
 13  5  1  0
 15 17  2  0
 12 40  1  0
 12 41  1  0
 13 42  1  1
 11 38  1  0
 11 39  1  0
 29 58  1  0
 29 59  1  0
 28 56  1  0
 28 57  1  0
 19 47  1  0
 19 48  1  0
 25 51  1  6
  8 36  1  1
 23 50  1  0
 22 49  1  0
  6 34  1  0
  6 35  1  0
 26 52  1  0
 26 53  1  0
 26 54  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  9 37  1  0
 16 43  1  0
 16 44  1  0
 16 45  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₃₀O₇

Average Mass

418.4860 Da

Monoisotopic Mass

418.19915 Da

IUPAC Name

methyl (1R,2S,9R,10S,13R,14S,17R,20S)-20-(acetyloxy)-17-hydroxy-9-methyl-5,16-dioxapentacyclo[12.3.3.0^{1,13}.0^{2,10}.0^{4,8}]icosa-4(8),6-diene-14-carboxylate

Traditional Name

methyl (1R,2S,9R,10S,13R,14S,17R,20S)-20-(acetyloxy)-17-hydroxy-9-methyl-5,16-dioxapentacyclo[12.3.3.0^{1,13}.0^{2,10}.0^{4,8}]icosa-4(8),6-diene-14-carboxylate

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])OC([H])([H])[C@]2(C(=O)OC([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])C([H])([H])[C@]11[C@@]3([H])C([H])([H])C4=C(C([H])=C([H])O4)[C@]([H])(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])([H])[C@@]21[H]

InChI Identifier

InChI=1S/C23H30O7/c1-12-14-4-5-18-22(16(14)10-17-15(12)7-9-28-17)8-6-19(30-13(2)24)23(18,20(25)27-3)11-29-21(22)26/h7,9,12,14,16,18-19,21,26H,4-6,8,10-11H2,1-3H3/t12-,14+,16+,18-,19+,21-,22-,23-/m1/s1

InChI Key

FPDAFBQOLXOEHH-LDTTYCEYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Biancaea sappan	JEOL database	Zhang, J., et al, Org. Lett. 15, 4726 (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	2.44	ALOGPS
logP	2.29	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	11.94	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	95.2 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	105.35 m³·mol⁻¹	ChemAxon
Polarizability	44.5 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

Zhang, J., et al. (2013). Zhang, J., et al, Org. Lett. 15, 4726 (2013). Org. Lett..

Showing NP-Card for phanginin S (NP0042498)

MOL for NP0042498 (phanginin S)

3D MOL for NP0042498 (phanginin S)

3D SDF for NP0042498 (phanginin S)

3D-SDF for NP0042498 (phanginin S)

PDB for NP0042498 (phanginin S)

3D PDB for NP0042498 (phanginin S)

SMILES for NP0042498 (phanginin S)

INCHI for NP0042498 (phanginin S)

Structure for NP0042498 (phanginin S)

3D Structure for NP0042498 (phanginin S)