NP-MRD: Showing NP-Card for parvifloranine A (NP0043570)

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Record Information

Version

2.0

Created at

2021-06-21 00:56:28 UTC

Updated at

2021-06-30 00:19:19 UTC

NP-MRD ID

NP0043570

Secondary Accession Numbers

None

Natural Product Identification

Common Name

parvifloranine A

Provided By

JEOL Database JEOL Logo

Description

parvifloranine A is found in Geijera parviflora. parvifloranine A was first documented in 2013 (Shou, Q., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102563D          

 60 63  0  0  0  0            999 V2000
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    1.9676   -0.0125   -0.9465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0348    1.2447   -0.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5757    2.5149   -1.1221 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8548    3.3183   -0.1792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4083    2.9389    0.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2867    1.9676    1.6714 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5880   -1.0268   -2.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3206    4.3798    1.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
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 12 14  1  0  0  0  0
  2  1  1  0  0  0  0
 17 18  2  0  0  0  0
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  9  8  2  0  0  0  0
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 18 19  1  0  0  0  0
  7  8  1  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306212102563D          

 60 63  0  0  0  0            999 V2000
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    2.6157   -2.6604    1.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4297   -3.3003    2.4382 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6657   -2.9287    0.3623 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0690   -2.7811    0.9318 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4460   -4.2794   -0.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4348   -1.8816   -0.6069 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2268    0.4619   -2.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2524   -0.9607   -2.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5880   -1.0268   -2.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4462    1.4035    0.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9973    2.3835   -2.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4657    3.0916   -1.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3206    4.3798    1.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5589    3.8523    2.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6976    2.4851    2.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9613    0.7041    1.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8487    1.4282   -1.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0936   -0.6870    2.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1201   -4.0180    1.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4087   -1.4144    2.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1338   -2.8594    3.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4551   -0.4768    3.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4334   -3.0221    3.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8211   -2.8563    0.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2025   -1.7986    1.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2783   -3.5447    1.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4306   -4.3571   -0.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1325   -4.4144   -1.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5897   -5.1039    0.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 14  1  0  0  0  0
  2  1  1  0  0  0  0
 17 18  2  0  0  0  0
 14 15  1  0  0  0  0
  9  8  2  0  0  0  0
 15 16  2  0  0  0  0
 16  6  1  0  0  0  0
  6  7  2  0  0  0  0
 18 28  1  0  0  0  0
 28 30  1  0  0  0  0
 30 33  1  0  0  0  0
 33 17  1  0  0  0  0
 18 19  1  0  0  0  0
  7  8  1  0  0  0  0
 28 29  2  0  0  0  0
  9 15  1  0  0  0  0
 30 31  1  0  0  0  0
  6  5  1  0  0  0  0
 30 32  1  0  0  0  0
 19 20  1  0  0  0  0
  5  4  1  0  0  0  0
 20 24  1  0  0  0  0
 10 11  2  0  0  0  0
  4  3  1  0  0  0  0
 10  9  1  0  0  0  0
  3  2  2  0  0  0  0
 24 23  1  0  0  0  0
 23 22  1  0  0  0  0
 22 21  1  0  0  0  0
 21 20  1  0  0  0  0
  2 17  1  0  0  0  0
 24 25  1  0  0  0  0
 11 12  1  0  0  0  0
 25 27  1  0  0  0  0
 12 13  2  0  0  0  0
 25 26  2  0  0  0  0
 10 42  1  0  0  0  0
 11 43  1  0  0  0  0
 16 44  1  0  0  0  0
  7 40  1  0  0  0  0
  8 41  1  0  0  0  0
  4 38  1  0  0  0  0
  4 39  1  0  0  0  0
  3 37  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
 31 55  1  0  0  0  0
 31 56  1  0  0  0  0
 31 57  1  0  0  0  0
 32 58  1  0  0  0  0
 32 59  1  0  0  0  0
 32 60  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 24 53  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 27 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043570

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]1([H])N(C([H])([H])C2=C(OC(C2=O)(C([H])([H])[H])C([H])([H])[H])C(=C(/[H])C([H])([H])OC2=C([H])C([H])=C3C([H])=C([H])C(=O)OC3=C2[H])\C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C25H27NO7/c1-15(10-12-31-17-8-6-16-7-9-21(27)32-20(16)13-17)22-18(23(28)25(2,3)33-22)14-26-11-4-5-19(26)24(29)30/h6-10,13,19H,4-5,11-12,14H2,1-3H3,(H,29,30)/b15-10+/t19-/m0/s1

> <INCHI_KEY>
SXRDFTYXEGDCEI-XATQLNLPSA-N

> <FORMULA>
C25H27NO7

> <MOLECULAR_WEIGHT>
453.491

> <EXACT_MASS>
453.178752213

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
45.86560275743939

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-1-({5,5-dimethyl-4-oxo-2-[(2E)-4-[(2-oxo-2H-chromen-7-yl)oxy]but-2-en-2-yl]-4,5-dihydrofuran-3-yl}methyl)pyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
2.94

> <JCHEM_LOGP>
0.21978758710613516

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5406218105392058

> <JCHEM_PKA_STRONGEST_BASIC>
8.97913315790995

> <JCHEM_POLAR_SURFACE_AREA>
102.37000000000002

> <JCHEM_REFRACTIVITY>
123.16289999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-({5,5-dimethyl-4-oxo-2-[(2E)-4-[(2-oxochromen-7-yl)oxy]but-2-en-2-yl]furan-3-yl}methyl)pyrrolidine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 60 63  0  0  0  0  0  0  0  0999 V2000
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   -4.9743    1.0051    1.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6845   -0.9851    1.8427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3649   -1.9977    2.0439 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1317   -2.2695    0.8218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3574   -2.9760    1.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6843   -2.2033    2.6300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3619   -1.5694    3.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9556   -2.0682    4.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5402   -1.7581    5.4807 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1073   -2.9071    4.4387 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6157   -2.6604    1.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4297   -3.3003    2.4382 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6657   -2.9287    0.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0690   -2.7811    0.9318 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4460   -4.2794   -0.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4348   -1.8816   -0.6069 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2268    0.4619   -2.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2524   -0.9607   -2.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5880   -1.0268   -2.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4462    1.4035    0.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9973    2.3835   -2.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4657    3.0916   -1.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5589    3.8523    2.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6976    2.4851    2.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9613    0.7041    1.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8487    1.4282   -1.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2582   -0.0769    1.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0936   -0.6870    2.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4233   -1.3464    0.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5826   -2.9063    0.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1892   -2.9758    0.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1201   -4.0180    1.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4087   -1.4144    2.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1338   -2.8594    3.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4551   -0.4768    3.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4334   -3.0221    3.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2783   -3.5447    1.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4306   -4.3571   -0.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1325   -4.4144   -1.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5897   -5.1039    0.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 14  1  0
  2  1  1  0
 17 18  2  0
 14 15  1  0
  9  8  2  0
 15 16  2  0
 16  6  1  0
  6  7  2  0
 18 28  1  0
 28 30  1  0
 30 33  1  0
 33 17  1  0
 18 19  1  0
  7  8  1  0
 28 29  2  0
  9 15  1  0
 30 31  1  0
  6  5  1  0
 30 32  1  0
 19 20  1  0
  5  4  1  0
 20 24  1  0
 10 11  2  0
  4  3  1  0
 10  9  1  0
  3  2  2  0
 24 23  1  0
 23 22  1  0
 22 21  1  0
 21 20  1  0
  2 17  1  0
 24 25  1  0
 11 12  1  0
 25 27  1  0
 12 13  2  0
 25 26  2  0
 10 42  1  0
 11 43  1  0
 16 44  1  0
  7 40  1  0
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  4 38  1  0
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  3 37  1  0
  1 34  1  0
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 31 55  1  0
 31 56  1  0
 31 57  1  0
 32 58  1  0
 32 59  1  0
 32 60  1  0
 19 45  1  0
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 24 53  1  0
 23 51  1  0
 23 52  1  0
 22 49  1  0
 22 50  1  0
 21 47  1  0
 21 48  1  0
 27 54  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       1.483  -0.399  -2.317  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.968  -0.013  -0.947  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.035   1.245  -0.465  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.576   2.515  -1.122  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.855   3.318  -0.179  0.00  0.00           O+0
HETATM    6  C   UNK     0      -0.408   2.939   0.182  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.922   3.614   1.297  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.192   3.313   1.801  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.965   2.330   1.188  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.287   1.968   1.671  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.974   1.005   1.049  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.440   0.281  -0.117  0.00  0.00           C+0
HETATM   13  O   UNK     0      -5.077  -0.626  -0.640  0.00  0.00           O+0
HETATM   14  O   UNK     0      -3.188   0.664  -0.577  0.00  0.00           O+0
HETATM   15  C   UNK     0      -2.450   1.675   0.073  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.187   1.969  -0.444  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.372  -1.131  -0.117  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.813  -1.503   1.036  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.685  -0.985   1.843  0.00  0.00           C+0
HETATM   20  N   UNK     0      -0.365  -1.998   2.044  0.00  0.00           N+0
HETATM   21  C   UNK     0      -1.132  -2.269   0.822  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.357  -2.976   1.363  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.684  -2.203   2.630  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.362  -1.569   3.063  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.956  -2.068   4.452  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.540  -1.758   5.481  0.00  0.00           O+0
HETATM   27  O   UNK     0       0.107  -2.907   4.439  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.616  -2.660   1.413  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.430  -3.300   2.438  0.00  0.00           O+0
HETATM   30  C   UNK     0       3.666  -2.929   0.362  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.069  -2.781   0.932  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.446  -4.279  -0.304  0.00  0.00           C+0
HETATM   33  O   UNK     0       3.435  -1.882  -0.607  0.00  0.00           O+0
HETATM   34  H   UNK     0       1.227   0.462  -2.939  0.00  0.00           H+0
HETATM   35  H   UNK     0       2.252  -0.961  -2.858  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.588  -1.027  -2.241  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.446   1.403   0.532  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.997   2.384  -2.040  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.466   3.092  -1.398  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.321   4.380   1.783  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.559   3.852   2.671  0.00  0.00           H+0
HETATM   42  H   UNK     0      -4.698   2.485   2.532  0.00  0.00           H+0
HETATM   43  H   UNK     0      -5.961   0.704   1.379  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.849   1.428  -1.319  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.258  -0.077   1.403  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.094  -0.687   2.817  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.423  -1.346   0.308  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.583  -2.906   0.121  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.189  -2.976   0.652  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.120  -4.018   1.611  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.409  -1.414   2.398  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.134  -2.859   3.383  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.455  -0.477   3.100  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.433  -3.022   3.511  0.00  0.00           H+0
HETATM   55  H   UNK     0       5.821  -2.856   0.139  0.00  0.00           H+0
HETATM   56  H   UNK     0       5.202  -1.799   1.399  0.00  0.00           H+0
HETATM   57  H   UNK     0       5.278  -3.545   1.688  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.431  -4.357  -0.710  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.133  -4.414  -1.147  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.590  -5.104   0.402  0.00  0.00           H+0
CONECT    1    2   34   35   36                                             
CONECT    2    1    3   17                                                  
CONECT    3    4    2   37                                                  
CONECT    4    5    3   38   39                                             
CONECT    5    6    4                                                       
CONECT    6   16    7    5                                                  
CONECT    7    6    8   40                                                  
CONECT    8    9    7   41                                                  
CONECT    9    8   15   10                                                  
CONECT   10   11    9   42                                                  
CONECT   11   10   12   43                                                  
CONECT   12   14   11   13                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16    9                                                  
CONECT   16   15    6   44                                                  
CONECT   17   18   33    2                                                  
CONECT   18   17   28   19                                                  
CONECT   19   18   20   45   46                                             
CONECT   20   19   24   21                                                  
CONECT   21   22   20   47   48                                             
CONECT   22   23   21   49   50                                             
CONECT   23   24   22   51   52                                             
CONECT   24   20   23   25   53                                             
CONECT   25   24   27   26                                                  
CONECT   26   25                                                            
CONECT   27   25   54                                                       
CONECT   28   18   30   29                                                  
CONECT   29   28                                                            
CONECT   30   28   33   31   32                                             
CONECT   31   30   55   56   57                                             
CONECT   32   30   58   59   60                                             
CONECT   33   30   17                                                       
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    3                                                            
CONECT   38    4                                                            
CONECT   39    4                                                            
CONECT   40    7                                                            
CONECT   41    8                                                            
CONECT   42   10                                                            
CONECT   43   11                                                            
CONECT   44   16                                                            
CONECT   45   19                                                            
CONECT   46   19                                                            
CONECT   47   21                                                            
CONECT   48   21                                                            
CONECT   49   22                                                            
CONECT   50   22                                                            
CONECT   51   23                                                            
CONECT   52   23                                                            
CONECT   53   24                                                            
CONECT   54   27                                                            
CONECT   55   31                                                            
CONECT   56   31                                                            
CONECT   57   31                                                            
CONECT   58   32                                                            
CONECT   59   32                                                            
CONECT   60   32                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  126    0
END

RDKit          3D

60 63  0  0  0  0  0  0  0  0999 V2000
    1.4827   -0.3990   -2.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9676   -0.0125   -0.9465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0348    1.2447   -0.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5757    2.5149   -1.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8548    3.3183   -0.1792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4083    2.9389    0.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9219    3.6143    1.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1923    3.3132    1.8012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9650    2.3296    1.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2867    1.9676    1.6714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9743    1.0051    1.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4403    0.2806   -0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0770   -0.6262   -0.6399 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4497    1.6745    0.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1871    1.9694   -0.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3722   -1.1306   -0.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8127   -1.5026    1.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6845   -0.9851    1.8427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3649   -1.9977    2.0439 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1317   -2.2695    0.8218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3574   -2.9760    1.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6843   -2.2033    2.6300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3619   -1.5694    3.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9556   -2.0682    4.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5402   -1.7581    5.4807 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1073   -2.9071    4.4387 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6157   -2.6604    1.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4297   -3.3003    2.4382 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6657   -2.9287    0.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0690   -2.7811    0.9318 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4460   -4.2794   -0.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4348   -1.8816   -0.6069 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2268    0.4619   -2.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2524   -0.9607   -2.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5880   -1.0268   -2.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4462    1.4035    0.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9973    2.3835   -2.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4657    3.0916   -1.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3206    4.3798    1.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5589    3.8523    2.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6976    2.4851    2.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9613    0.7041    1.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8487    1.4282   -1.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2582   -0.0769    1.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0936   -0.6870    2.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4233   -1.3464    0.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5826   -2.9063    0.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1892   -2.9758    0.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1201   -4.0180    1.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4087   -1.4144    2.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1338   -2.8594    3.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4551   -0.4768    3.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4334   -3.0221    3.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8211   -2.8563    0.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2025   -1.7986    1.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2783   -3.5447    1.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4306   -4.3571   -0.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1325   -4.4144   -1.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5897   -5.1039    0.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 14  1  0
  2  1  1  0
 17 18  2  0
 14 15  1  0
  9  8  2  0
 15 16  2  0
 16  6  1  0
  6  7  2  0
 18 28  1  0
 28 30  1  0
 30 33  1  0
 33 17  1  0
 18 19  1  0
  7  8  1  0
 28 29  2  0
  9 15  1  0
 30 31  1  0
  6  5  1  0
 30 32  1  0
 19 20  1  0
  5  4  1  0
 20 24  1  0
 10 11  2  0
  4  3  1  0
 10  9  1  0
  3  2  2  0
 24 23  1  0
 23 22  1  0
 22 21  1  0
 21 20  1  0
  2 17  1  0
 24 25  1  0
 11 12  1  0
 25 27  1  0
 12 13  2  0
 25 26  2  0
 10 42  1  0
 11 43  1  0
 16 44  1  0
  7 40  1  0
  8 41  1  0
  4 38  1  0
  4 39  1  0
  3 37  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
 31 55  1  0
 31 56  1  0
 31 57  1  0
 32 58  1  0
 32 59  1  0
 32 60  1  0
 19 45  1  0
 19 46  1  0
 24 53  1  0
 23 51  1  0
 23 52  1  0
 22 49  1  0
 22 50  1  0
 21 47  1  0
 21 48  1  0
 27 54  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₂₇NO₇

Average Mass

453.4910 Da

Monoisotopic Mass

453.17875 Da

IUPAC Name

(2S)-1-({5,5-dimethyl-4-oxo-2-[(2E)-4-[(2-oxo-2H-chromen-7-yl)oxy]but-2-en-2-yl]-4,5-dihydrofuran-3-yl}methyl)pyrrolidine-2-carboxylic acid

Traditional Name

(2S)-1-({5,5-dimethyl-4-oxo-2-[(2E)-4-[(2-oxochromen-7-yl)oxy]but-2-en-2-yl]furan-3-yl}methyl)pyrrolidine-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)[C@@]1([H])N(C([H])([H])C2=C(OC(C2=O)(C([H])([H])[H])C([H])([H])[H])C(=C(/[H])C([H])([H])OC2=C([H])C([H])=C3C([H])=C([H])C(=O)OC3=C2[H])\C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H]

InChI Identifier

InChI=1S/C25H27NO7/c1-15(10-12-31-17-8-6-16-7-9-21(27)32-20(16)13-17)22-18(23(28)25(2,3)33-22)14-26-11-4-5-19(26)24(29)30/h6-10,13,19H,4-5,11-12,14H2,1-3H3,(H,29,30)/b15-10+/t19-/m0/s1

InChI Key

SXRDFTYXEGDCEI-XATQLNLPSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, 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
Geijera parviflora	JEOL database	Shou, Q., et al, J. Nat. Prod. 76, 1384 (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	2.94	ALOGPS
logP	0.22	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	1.54	ChemAxon
pKa (Strongest Basic)	8.98	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	102.37 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	123.16 m³·mol⁻¹	ChemAxon
Polarizability	45.87 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Shou, Q., et al. (2013). Shou, Q., et al, J. Nat. Prod. 76, 1384 (2013). J. Nat. Prod..

Showing NP-Card for parvifloranine A (NP0043570)

MOL for NP0043570 (parvifloranine A)

3D MOL for NP0043570 (parvifloranine A)

3D SDF for NP0043570 (parvifloranine A)

3D-SDF for NP0043570 (parvifloranine A)

PDB for NP0043570 (parvifloranine A)

3D PDB for NP0043570 (parvifloranine A)

SMILES for NP0043570 (parvifloranine A)

INCHI for NP0043570 (parvifloranine A)

Structure for NP0043570 (parvifloranine A)

3D Structure for NP0043570 (parvifloranine A)