NP-MRD: Showing NP-Card for phanginin G (NP0025342)

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Record Information

Version

2.0

Created at

2021-06-19 17:29:19 UTC

Updated at

2021-06-29 23:50:14 UTC

NP-MRD ID

NP0025342

Secondary Accession Numbers

None

Natural Product Identification

Common Name

phanginin G

Provided By

JEOL Database JEOL Logo

Description

Phanginin G belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. phanginin G is found in Caesalpinia sappan Linn. phanginin G was first documented in 2008 (Yodsaoue, O., et al.). Based on a literature review very few articles have been published on Phanginin G.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119293D          

 54 58  0  0  0  0            999 V2000
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   -2.0783    1.0077   -4.5113 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0274   -0.7512   -2.4226 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306192119293D          

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    3.6146    3.0075   -3.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3702    1.4735    1.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0193    5.0512    2.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7281    6.5850    2.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4536    5.9758    0.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4456    5.0024    1.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6272    3.8006    2.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8351    5.5142    2.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9398    4.3024   -1.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8801    3.7175   -0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3773    5.0834   -1.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3932    3.5749   -2.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2739    3.2536   -2.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6217    1.4488   -0.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0479    2.1605    0.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 54  1  1  0  0  0
 15 19  2  0  0  0  0
 24 23  1  0  0  0  0
 23 22  1  0  0  0  0
 26 10  1  0  0  0  0
 26 22  1  0  0  0  0
  7  5  1  0  0  0  0
 19 18  1  0  0  0  0
 18 17  2  0  0  0  0
 17 16  1  0  0  0  0
 16 15  1  0  0  0  0
  5 25  1  0  0  0  0
 20 21  1  0  0  0  0
 10 25  1  0  0  0  0
  5  3  1  6  0  0  0
 26 14  1  0  0  0  0
 11 10  1  0  0  0  0
 22 20  1  0  0  0  0
 11 13  1  0  0  0  0
 15 14  1  0  0  0  0
 25 53  1  1  0  0  0
 10  9  1  1  0  0  0
  3  2  1  0  0  0  0
  8  7  1  0  0  0  0
  2  1  1  0  0  0  0
 19 20  1  0  0  0  0
  3  4  2  0  0  0  0
 22 48  1  6  0  0  0
 14 13  1  0  0  0  0
  9  8  1  0  0  0  0
 11 12  1  0  0  0  0
 25 24  1  0  0  0  0
  5  6  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 14 41  1  1  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
 20 44  1  6  0  0  0
 11 39  1  6  0  0  0
 18 43  1  0  0  0  0
 17 42  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
 12 40  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0025342

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])O[C@@]2([H])C3=C(C([H])=C([H])O3)[C@]([H])(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])([H])[C@]4([H])[C@]1(C([H])([H])C([H])([H])C([H])([H])[C@]4(C(=O)OC([H])([H])[H])C([H])([H])[H])[C@@]23[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H28O5/c1-11-12-5-6-14-20(2,18(22)24-3)8-4-9-21(14)15(12)17(26-19(21)23)16-13(11)7-10-25-16/h7,10-12,14-15,17,19,23H,4-6,8-9H2,1-3H3/t11-,12+,14+,15-,17-,19+,20-,21-/m1/s1

> <INCHI_KEY>
QHXCPQZUMLSNGR-PZHYZCFKSA-N

> <FORMULA>
C21H28O5

> <MOLECULAR_WEIGHT>
360.45

> <EXACT_MASS>
360.193674002

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
39.32876458610063

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (1R,2S,4R,10R,11S,14R,15R,19S)-2-hydroxy-10,15-dimethyl-3,6-dioxapentacyclo[9.7.1.0^{1,14}.0^{4,19}.0^{5,9}]nonadeca-5(9),7-diene-15-carboxylate

> <ALOGPS_LOGP>
2.96

> <JCHEM_LOGP>
3.360216130666667

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.91954510817979

> <JCHEM_PKA_STRONGEST_BASIC>
-2.839972227279024

> <JCHEM_POLAR_SURFACE_AREA>
68.9

> <JCHEM_REFRACTIVITY>
94.19179999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1R,2S,4R,10R,11S,14R,15R,19S)-2-hydroxy-10,15-dimethyl-3,6-dioxapentacyclo[9.7.1.0^{1,14}.0^{4,19}.0^{5,9}]nonadeca-5(9),7-diene-15-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 54 58  0  0  0  0  0  0  0  0999 V2000
   -3.9235    0.8184   -2.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5385    0.7064   -2.2926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6975    0.8296   -3.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0783    1.0077   -4.5113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2189    0.7015   -2.9287 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6467    0.9285   -4.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0274   -0.7512   -2.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2939   -0.9895   -1.7004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5382    0.0254   -0.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4898    1.5034   -1.0818 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8160    1.8014   -1.8310 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7007    2.8460   -2.7686 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7929    2.2035   -0.8580 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1498    2.3570    0.4163 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6518    3.5741    1.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9127    3.6186    1.5889 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0514    4.8493    2.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8874    5.5797    2.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9716    4.7457    1.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5506    4.9524    0.9219 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5864    4.8023    2.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2705    3.9620   -0.2562 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1374    4.0460   -0.8349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2460    3.1737   -2.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0987    1.7052   -1.7694 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6491    2.4778    0.1063 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2194    0.0201   -3.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5006    0.7119   -1.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1368    1.8021   -3.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7040    0.7242   -4.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5513    1.9524   -4.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3376    0.2634   -4.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1191   -1.4589   -3.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8344   -1.0162   -1.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1195   -0.9761   -2.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2869   -1.9982   -1.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5015   -0.2128   -0.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7791   -0.1212    0.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2170    0.9302   -2.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6146    3.0075   -3.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3702    1.4735    1.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0193    5.0512    2.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7281    6.5850    2.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4536    5.9758    0.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4456    5.0024    1.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6272    3.8006    2.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8351    5.5142    2.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9398    4.3024   -1.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8801    3.7175   -0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3773    5.0834   -1.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3932    3.5749   -2.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2739    3.2536   -2.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6217    1.4488   -0.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0479    2.1605    0.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 54  1  1
 15 19  2  0
 24 23  1  0
 23 22  1  0
 26 10  1  0
 26 22  1  0
  7  5  1  0
 19 18  1  0
 18 17  2  0
 17 16  1  0
 16 15  1  0
  5 25  1  0
 20 21  1  0
 10 25  1  0
  5  3  1  6
 26 14  1  0
 11 10  1  0
 22 20  1  0
 11 13  1  0
 15 14  1  0
 25 53  1  1
 10  9  1  1
  3  2  1  0
  8  7  1  0
  2  1  1  0
 19 20  1  0
  3  4  2  0
 22 48  1  6
 14 13  1  0
  9  8  1  0
 11 12  1  0
 25 24  1  0
  5  6  1  0
  9 37  1  0
  9 38  1  0
  8 35  1  0
  8 36  1  0
 24 51  1  0
 24 52  1  0
 23 49  1  0
 23 50  1  0
 14 41  1  1
  7 33  1  0
  7 34  1  0
 20 44  1  6
 11 39  1  6
 18 43  1  0
 17 42  1  0
 21 45  1  0
 21 46  1  0
 21 47  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
 12 40  1  0
  6 30  1  0
  6 31  1  0
  6 32  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      -3.924   0.818  -2.623  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.539   0.706  -2.293  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.698   0.830  -3.361  0.00  0.00           C+0
HETATM    4  O   UNK     0      -2.078   1.008  -4.511  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.219   0.702  -2.929  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.647   0.929  -4.182  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.027  -0.751  -2.423  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.294  -0.990  -1.700  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.538   0.025  -0.582  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.490   1.503  -1.082  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.816   1.801  -1.831  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.701   2.846  -2.769  0.00  0.00           O+0
HETATM   13  O   UNK     0       3.793   2.204  -0.858  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.150   2.357   0.416  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.652   3.574   1.093  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.913   3.619   1.589  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.051   4.849   2.155  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.887   5.580   2.037  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.972   4.746   1.355  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.551   4.952   0.922  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.586   4.802   2.100  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.270   3.962  -0.256  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.137   4.046  -0.835  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.246   3.174  -2.088  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.099   1.705  -1.769  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.649   2.478   0.106  0.00  0.00           C+0
HETATM   27  H   UNK     0      -4.219   0.020  -3.310  0.00  0.00           H+0
HETATM   28  H   UNK     0      -4.501   0.712  -1.700  0.00  0.00           H+0
HETATM   29  H   UNK     0      -4.137   1.802  -3.052  0.00  0.00           H+0
HETATM   30  H   UNK     0       1.704   0.724  -4.010  0.00  0.00           H+0
HETATM   31  H   UNK     0       0.551   1.952  -4.558  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.338   0.263  -4.998  0.00  0.00           H+0
HETATM   33  H   UNK     0      -0.119  -1.459  -3.257  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.834  -1.016  -1.726  0.00  0.00           H+0
HETATM   35  H   UNK     0       2.119  -0.976  -2.419  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.287  -1.998  -1.270  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.502  -0.213  -0.117  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.779  -0.121   0.199  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.217   0.930  -2.354  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.615   3.007  -3.061  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.370   1.474   1.025  0.00  0.00           H+0
HETATM   42  H   UNK     0       6.019   5.051   2.592  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.728   6.585   2.401  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.454   5.976   0.535  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.446   5.002   1.797  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.627   3.801   2.540  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.835   5.514   2.895  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.940   4.302  -1.059  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.880   3.717  -0.099  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.377   5.083  -1.095  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.393   3.575  -2.880  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.274   3.254  -2.460  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.622   1.449  -0.974  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.048   2.160   0.967  0.00  0.00           H+0
CONECT    1    2   27   28   29                                             
CONECT    2    3    1                                                       
CONECT    3    5    2    4                                                  
CONECT    4    3                                                            
CONECT    5    7   25    3    6                                             
CONECT    6    5   30   31   32                                             
CONECT    7    5    8   33   34                                             
CONECT    8    7    9   35   36                                             
CONECT    9   10    8   37   38                                             
CONECT   10   26   25   11    9                                             
CONECT   11   10   13   12   39                                             
CONECT   12   11   40                                                       
CONECT   13   11   14                                                       
CONECT   14   26   15   13   41                                             
CONECT   15   19   16   14                                                  
CONECT   16   17   15                                                       
CONECT   17   18   16   42                                                  
CONECT   18   19   17   43                                                  
CONECT   19   15   18   20                                                  
CONECT   20   21   22   19   44                                             
CONECT   21   20   45   46   47                                             
CONECT   22   23   26   20   48                                             
CONECT   23   24   22   49   50                                             
CONECT   24   23   25   51   52                                             
CONECT   25    5   10   53   24                                             
CONECT   26   54   10   22   14                                             
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    6                                                            
CONECT   31    6                                                            
CONECT   32    6                                                            
CONECT   33    7                                                            
CONECT   34    7                                                            
CONECT   35    8                                                            
CONECT   36    8                                                            
CONECT   37    9                                                            
CONECT   38    9                                                            
CONECT   39   11                                                            
CONECT   40   12                                                            
CONECT   41   14                                                            
CONECT   42   17                                                            
CONECT   43   18                                                            
CONECT   44   20                                                            
CONECT   45   21                                                            
CONECT   46   21                                                            
CONECT   47   21                                                            
CONECT   48   22                                                            
CONECT   49   23                                                            
CONECT   50   23                                                            
CONECT   51   24                                                            
CONECT   52   24                                                            
CONECT   53   25                                                            
CONECT   54   26                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  116    0
END

RDKit          3D

54 58  0  0  0  0  0  0  0  0999 V2000
   -3.9235    0.8184   -2.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5385    0.7064   -2.2926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6975    0.8296   -3.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0783    1.0077   -4.5113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2189    0.7015   -2.9287 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6467    0.9285   -4.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0274   -0.7512   -2.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2939   -0.9895   -1.7004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5382    0.0254   -0.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4898    1.5034   -1.0818 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8160    1.8014   -1.8310 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7007    2.8460   -2.7686 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7929    2.2035   -0.8580 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1498    2.3570    0.4163 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6518    3.5741    1.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9127    3.6186    1.5889 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0514    4.8493    2.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8874    5.5797    2.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9716    4.7457    1.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5506    4.9524    0.9219 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5864    4.8023    2.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2705    3.9620   -0.2562 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1374    4.0460   -0.8349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2460    3.1737   -2.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0987    1.7052   -1.7694 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6491    2.4778    0.1063 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2194    0.0201   -3.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5006    0.7119   -1.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1368    1.8021   -3.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7040    0.7242   -4.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5513    1.9524   -4.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3376    0.2634   -4.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1191   -1.4589   -3.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8344   -1.0162   -1.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1195   -0.9761   -2.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2869   -1.9982   -1.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5015   -0.2128   -0.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7791   -0.1212    0.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2170    0.9302   -2.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6146    3.0075   -3.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3702    1.4735    1.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0193    5.0512    2.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7281    6.5850    2.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4536    5.9758    0.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4456    5.0024    1.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6272    3.8006    2.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8351    5.5142    2.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9398    4.3024   -1.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8801    3.7175   -0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3773    5.0834   -1.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3932    3.5749   -2.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2739    3.2536   -2.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6217    1.4488   -0.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0479    2.1605    0.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 54  1  1
 15 19  2  0
 24 23  1  0
 23 22  1  0
 26 10  1  0
 26 22  1  0
  7  5  1  0
 19 18  1  0
 18 17  2  0
 17 16  1  0
 16 15  1  0
  5 25  1  0
 20 21  1  0
 10 25  1  0
  5  3  1  6
 26 14  1  0
 11 10  1  0
 22 20  1  0
 11 13  1  0
 15 14  1  0
 25 53  1  1
 10  9  1  1
  3  2  1  0
  8  7  1  0
  2  1  1  0
 19 20  1  0
  3  4  2  0
 22 48  1  6
 14 13  1  0
  9  8  1  0
 11 12  1  0
 25 24  1  0
  5  6  1  0
  9 37  1  0
  9 38  1  0
  8 35  1  0
  8 36  1  0
 24 51  1  0
 24 52  1  0
 23 49  1  0
 23 50  1  0
 14 41  1  1
  7 33  1  0
  7 34  1  0
 20 44  1  6
 11 39  1  6
 18 43  1  0
 17 42  1  0
 21 45  1  0
 21 46  1  0
 21 47  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
 12 40  1  0
  6 30  1  0
  6 31  1  0
  6 32  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₈O₅

Average Mass

360.4500 Da

Monoisotopic Mass

360.19367 Da

IUPAC Name

methyl (1R,2S,4R,10R,11S,14R,15R,19S)-2-hydroxy-10,15-dimethyl-3,6-dioxapentacyclo[9.7.1.0^{1,14}.0^{4,19}.0^{5,9}]nonadeca-5(9),7-diene-15-carboxylate

Traditional Name

methyl (1R,2S,4R,10R,11S,14R,15R,19S)-2-hydroxy-10,15-dimethyl-3,6-dioxapentacyclo[9.7.1.0^{1,14}.0^{4,19}.0^{5,9}]nonadeca-5(9),7-diene-15-carboxylate

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])O[C@@]2([H])C3=C(C([H])=C([H])O3)[C@]([H])(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])([H])[C@]4([H])[C@]1(C([H])([H])C([H])([H])C([H])([H])[C@]4(C(=O)OC([H])([H])[H])C([H])([H])[H])[C@@]23[H]

InChI Identifier

InChI=1S/C21H28O5/c1-11-12-5-6-14-20(2,18(22)24-3)8-4-9-21(14)15(12)17(26-19(21)23)16-13(11)7-10-25-16/h7,10-12,14-15,17,19,23H,4-6,8-9H2,1-3H3/t11-,12+,14+,15-,17-,19+,20-,21-/m1/s1

InChI Key

QHXCPQZUMLSNGR-PZHYZCFKSA-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
Caesalpinia sappan Linn.	JEOL database	Yodsaoue, O., et al, Phytochem. 69, 1242 (2008)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthofurans

Sub Class

Not Available

Direct Parent

Naphthofurans

Alternative Parents

Substituents

Naphthofuran
Benzofuran
Furan
Heteroaromatic compound
Oxolane
Methyl ester
Carboxylic acid ester
Hemiacetal
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Oxacycle
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Carbonyl group
Organooxygen compound
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	2.96	ALOGPS
logP	3.36	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	11.92	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	68.9 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	94.19 m³·mol⁻¹	ChemAxon
Polarizability	39.33 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00034127

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24854300

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Yodsaoue, O., et al. (2008). Yodsaoue, O., et al, Phytochem. 69, 1242 (2008). Phytochem..

Showing NP-Card for phanginin G (NP0025342)

MOL for NP0025342 (phanginin G)

3D MOL for NP0025342 (phanginin G)

3D SDF for NP0025342 (phanginin G)

3D-SDF for NP0025342 (phanginin G)

PDB for NP0025342 (phanginin G)

3D PDB for NP0025342 (phanginin G)

SMILES for NP0025342 (phanginin G)

INCHI for NP0025342 (phanginin G)

Structure for NP0025342 (phanginin G)

3D Structure for NP0025342 (phanginin G)