NP-MRD: Showing NP-Card for (-)-O-methylfumarophycine (NP0030593)

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Record Information

Version

2.0

Created at

2021-06-19 21:54:34 UTC

Updated at

2021-06-29 23:58:40 UTC

NP-MRD ID

NP0030593

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-O-methylfumarophycine

Provided By

JEOL Database JEOL Logo

Description

O-Methylfumarophycine belongs to the class of organic compounds known as tetrahydroisoquinolines. These are tetrahydrogenated isoquinoline derivatives. (-)-O-methylfumarophycine is found in Fumaria agraria, Fumaria bastardii, Fumaria capreolate, Fumaria densiflora, Fumaria muralis, Fumaria officinalis, Fumaria parviflora and Fumaria vaillantii . (-)-O-methylfumarophycine was first documented in 2004 (PMID: 15366062). Based on a literature review very few articles have been published on O-Methylfumarophycine.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192123543D          

 55 59  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306192123543D          

 55 59  0  0  0  0            999 V2000
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   -0.3889    3.2032    3.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5333    4.3664    2.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3618    3.5790    1.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0839   -1.7753   -1.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2463   -2.0470   -2.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1790   -0.8859   -2.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9848    1.2105   -3.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6686    0.1792   -3.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4662    4.1275   -1.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7198    3.0866   -0.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0558    3.9373   -2.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7190    4.1425   -5.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1045    4.8982   -3.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5780   -0.5457   -2.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0571   -1.9692   -1.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4397   -0.5678   -0.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2195   -3.3178   -0.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4885   -3.6185   -0.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3234   -3.2424    1.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7838   -2.2781    1.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  6  2  0  0  0  0
 18 19  1  0  0  0  0
 18 13  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 16 26  1  0  0  0  0
  5 30  1  0  0  0  0
  6 11  1  0  0  0  0
 11 27  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 26 25  1  0  0  0  0
  8  9  1  0  0  0  0
 25 24  1  0  0  0  0
  3  2  1  0  0  0  0
 24 17  1  0  0  0  0
  2  1  1  0  0  0  0
 14 15  2  0  0  0  0
 27 28  1  0  0  0  0
 11 12  1  0  0  0  0
 15 16  1  0  0  0  0
 11 19  1  0  0  0  0
  3  8  1  0  0  0  0
 19 20  1  0  0  0  0
 17 18  1  0  0  0  0
 20 21  1  0  0  0  0
  8  7  2  0  0  0  0
 21 22  1  0  0  0  0
  7  6  1  0  0  0  0
 19 43  1  6  0  0  0
 17 16  2  0  0  0  0
 21 23  2  0  0  0  0
  5  4  1  0  0  0  0
  9 10  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
  7 35  1  0  0  0  0
  4 34  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
 30 54  1  0  0  0  0
 30 55  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0030593

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C([H])C2=C(C3=C1OC([H])([H])O3)[C@@]([H])(OC(=O)C([H])([H])[H])[C@]1(N(C([H])([H])[H])C([H])([H])C([H])([H])C3=C1C([H])=C(OC([H])([H])[H])C(OC([H])([H])[H])=C3[H])C2([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C23H25NO6/c1-13(25)30-22-20-15(5-6-17-21(20)29-12-28-17)11-23(22)16-10-19(27-4)18(26-3)9-14(16)7-8-24(23)2/h5-6,9-10,22H,7-8,11-12H2,1-4H3/t22-,23+/m1/s1

> <INCHI_KEY>
HTLXWDJBTOCUFB-PKTZIBPZSA-N

> <FORMULA>
C23H25NO6

> <MOLECULAR_WEIGHT>
411.454

> <EXACT_MASS>
411.168187529

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
43.13928602981777

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(7S,8R)-6',7'-dimethoxy-2'-methyl-3',4',6,8-tetrahydro-2H,2'H-spiro[indeno[4,5-d][1,3]dioxole-7,1'-isoquinoline]-8-yl acetate

> <ALOGPS_LOGP>
2.76

> <JCHEM_LOGP>
2.821109901333333

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.170364965920444

> <JCHEM_POLAR_SURFACE_AREA>
66.46000000000001

> <JCHEM_REFRACTIVITY>
109.1996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.27e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(7S,8R)-6',7'-dimethoxy-2'-methyl-3',4',6,8-tetrahydro-2H-spiro[indeno[4,5-d][1,3]dioxole-7,1'-isoquinoline]-8-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 55 59  0  0  0  0  0  0  0  0999 V2000
   -2.5309    0.9879    4.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2060    0.5587    4.2401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9875    0.3496    2.9054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2981   -0.8172    2.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0168   -1.1539    1.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4016   -0.2931    0.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0848    0.8881    0.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3433    1.2206    1.8789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9749    2.4133    2.1205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9996    3.4308    2.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1288   -0.6836   -1.2932 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4593   -1.3095   -1.8755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1553   -0.1456   -2.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4962   -0.0612   -2.8980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9497    1.1060   -3.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0398    2.1272   -3.7451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7164    2.0325   -3.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2558    0.9009   -2.7561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1281    0.5398   -2.2975 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7834    1.6400   -1.6560 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7764    2.2481   -2.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2834    3.4252   -1.5757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2196    1.9005   -3.4363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0078    3.1445   -3.6930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0251    3.9435   -4.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3236    3.3156   -4.3456 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9627   -1.7158   -1.4051 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -1.1649   -1.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7377   -2.8356   -0.4814 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7499   -2.4259    0.9887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7617    0.6453    5.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5866    2.0800    4.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2814    0.5583    3.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0135   -1.4802    3.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4249    1.5901   -0.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3889    3.2032    3.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5333    4.3664    2.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3618    3.5790    1.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0839   -1.7753   -1.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2463   -2.0470   -2.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1790   -0.8859   -2.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9848    1.2105   -3.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6686    0.1792   -3.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4662    4.1275   -1.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7198    3.0866   -0.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0558    3.9373   -2.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7190    4.1425   -5.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1045    4.8982   -3.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5780   -0.5457   -2.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0571   -1.9692   -1.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4397   -0.5678   -0.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2195   -3.3178   -0.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4885   -3.6185   -0.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3234   -3.2424    1.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7838   -2.2781    1.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0
  5  6  2  0
 18 19  1  0
 18 13  2  0
 12 13  1  0
 13 14  1  0
 16 26  1  0
  5 30  1  0
  6 11  1  0
 11 27  1  1
 27 29  1  0
 29 30  1  0
 26 25  1  0
  8  9  1  0
 25 24  1  0
  3  2  1  0
 24 17  1  0
  2  1  1  0
 14 15  2  0
 27 28  1  0
 11 12  1  0
 15 16  1  0
 11 19  1  0
  3  8  1  0
 19 20  1  0
 17 18  1  0
 20 21  1  0
  8  7  2  0
 21 22  1  0
  7  6  1  0
 19 43  1  6
 17 16  2  0
 21 23  2  0
  5  4  1  0
  9 10  1  0
 12 39  1  0
 12 40  1  0
 14 41  1  0
 15 42  1  0
 25 47  1  0
 25 48  1  0
  7 35  1  0
  4 34  1  0
 29 52  1  0
 29 53  1  0
 30 54  1  0
 30 55  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
 28 49  1  0
 28 50  1  0
 28 51  1  0
 22 44  1  0
 22 45  1  0
 22 46  1  0
 10 36  1  0
 10 37  1  0
 10 38  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      -2.531   0.988   4.548  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.206   0.559   4.240  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.988   0.350   2.905  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.298  -0.817   2.585  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.017  -1.154   1.247  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.402  -0.293   0.193  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.085   0.888   0.544  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.343   1.221   1.879  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.975   2.413   2.120  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.000   3.431   2.356  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.129  -0.684  -1.293  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.459  -1.310  -1.876  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.155  -0.146  -2.520  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.496  -0.061  -2.898  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.950   1.106  -3.520  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.040   2.127  -3.745  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.716   2.033  -3.376  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.256   0.901  -2.756  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.128   0.540  -2.297  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.783   1.640  -1.656  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.776   2.248  -2.352  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.283   3.425  -1.576  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.220   1.901  -3.436  0.00  0.00           O+0
HETATM   24  O   UNK     0      -1.008   3.144  -3.693  0.00  0.00           O+0
HETATM   25  C   UNK     0      -2.025   3.943  -4.330  0.00  0.00           C+0
HETATM   26  O   UNK     0      -3.324   3.316  -4.346  0.00  0.00           O+0
HETATM   27  N   UNK     0       0.963  -1.716  -1.405  0.00  0.00           N+0
HETATM   28  C   UNK     0       2.312  -1.165  -1.258  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.738  -2.836  -0.481  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.750  -2.426   0.989  0.00  0.00           C+0
HETATM   31  H   UNK     0      -2.762   0.645   5.561  0.00  0.00           H+0
HETATM   32  H   UNK     0      -2.587   2.080   4.550  0.00  0.00           H+0
HETATM   33  H   UNK     0      -3.281   0.558   3.874  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.014  -1.480   3.390  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.425   1.590  -0.212  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.389   3.203   3.237  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.533   4.366   2.548  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.362   3.579   1.478  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.084  -1.775  -1.105  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.246  -2.047  -2.660  0.00  0.00           H+0
HETATM   41  H   UNK     0      -4.179  -0.886  -2.715  0.00  0.00           H+0
HETATM   42  H   UNK     0      -4.985   1.210  -3.827  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.669   0.179  -3.183  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.466   4.128  -1.392  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.720   3.087  -0.633  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.056   3.937  -2.156  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.719   4.143  -5.364  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.104   4.898  -3.798  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.578  -0.546  -2.119  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.057  -1.969  -1.241  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.440  -0.568  -0.349  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.220  -3.318  -0.716  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.488  -3.619  -0.649  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.323  -3.242   1.584  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.784  -2.278   1.325  0.00  0.00           H+0
CONECT    1    2   31   32   33                                             
CONECT    2    3    1                                                       
CONECT    3    4    2    8                                                  
CONECT    4    3    5   34                                                  
CONECT    5    6   30    4                                                  
CONECT    6    5   11    7                                                  
CONECT    7    8    6   35                                                  
CONECT    8    9    3    7                                                  
CONECT    9    8   10                                                       
CONECT   10    9   36   37   38                                             
CONECT   11    6   27   12   19                                             
CONECT   12   13   11   39   40                                             
CONECT   13   18   12   14                                                  
CONECT   14   13   15   41                                                  
CONECT   15   14   16   42                                                  
CONECT   16   26   15   17                                                  
CONECT   17   24   18   16                                                  
CONECT   18   19   13   17                                                  
CONECT   19   18   11   20   43                                             
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21   44   45   46                                             
CONECT   23   21                                                            
CONECT   24   25   17                                                       
CONECT   25   26   24   47   48                                             
CONECT   26   16   25                                                       
CONECT   27   11   29   28                                                  
CONECT   28   27   49   50   51                                             
CONECT   29   27   30   52   53                                             
CONECT   30    5   29   54   55                                             
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    4                                                            
CONECT   35    7                                                            
CONECT   36   10                                                            
CONECT   37   10                                                            
CONECT   38   10                                                            
CONECT   39   12                                                            
CONECT   40   12                                                            
CONECT   41   14                                                            
CONECT   42   15                                                            
CONECT   43   19                                                            
CONECT   44   22                                                            
CONECT   45   22                                                            
CONECT   46   22                                                            
CONECT   47   25                                                            
CONECT   48   25                                                            
CONECT   49   28                                                            
CONECT   50   28                                                            
CONECT   51   28                                                            
CONECT   52   29                                                            
CONECT   53   29                                                            
CONECT   54   30                                                            
CONECT   55   30                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  118    0
END

RDKit          3D

55 59  0  0  0  0  0  0  0  0999 V2000
   -2.5309    0.9879    4.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2060    0.5587    4.2401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9875    0.3496    2.9054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2981   -0.8172    2.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0168   -1.1539    1.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4016   -0.2931    0.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0848    0.8881    0.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3433    1.2206    1.8789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9749    2.4133    2.1205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9996    3.4308    2.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1288   -0.6836   -1.2932 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4593   -1.3095   -1.8755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1553   -0.1456   -2.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4962   -0.0612   -2.8980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9497    1.1060   -3.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0398    2.1272   -3.7451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7164    2.0325   -3.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2558    0.9009   -2.7561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1281    0.5398   -2.2975 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7834    1.6400   -1.6560 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7764    2.2481   -2.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2834    3.4252   -1.5757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2196    1.9005   -3.4363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0078    3.1445   -3.6930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0251    3.9435   -4.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3236    3.3156   -4.3456 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9627   -1.7158   -1.4051 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -1.1649   -1.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7377   -2.8356   -0.4814 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7499   -2.4259    0.9887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7617    0.6453    5.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5866    2.0800    4.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2814    0.5583    3.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0135   -1.4802    3.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4249    1.5901   -0.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3889    3.2032    3.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5333    4.3664    2.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3618    3.5790    1.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0839   -1.7753   -1.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2463   -2.0470   -2.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1790   -0.8859   -2.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9848    1.2105   -3.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6686    0.1792   -3.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4662    4.1275   -1.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7198    3.0866   -0.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0558    3.9373   -2.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7190    4.1425   -5.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1045    4.8982   -3.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5780   -0.5457   -2.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0571   -1.9692   -1.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4397   -0.5678   -0.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2195   -3.3178   -0.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4885   -3.6185   -0.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3234   -3.2424    1.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7838   -2.2781    1.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0
  5  6  2  0
 18 19  1  0
 18 13  2  0
 12 13  1  0
 13 14  1  0
 16 26  1  0
  5 30  1  0
  6 11  1  0
 11 27  1  1
 27 29  1  0
 29 30  1  0
 26 25  1  0
  8  9  1  0
 25 24  1  0
  3  2  1  0
 24 17  1  0
  2  1  1  0
 14 15  2  0
 27 28  1  0
 11 12  1  0
 15 16  1  0
 11 19  1  0
  3  8  1  0
 19 20  1  0
 17 18  1  0
 20 21  1  0
  8  7  2  0
 21 22  1  0
  7  6  1  0
 19 43  1  6
 17 16  2  0
 21 23  2  0
  5  4  1  0
  9 10  1  0
 12 39  1  0
 12 40  1  0
 14 41  1  0
 15 42  1  0
 25 47  1  0
 25 48  1  0
  7 35  1  0
  4 34  1  0
 29 52  1  0
 29 53  1  0
 30 54  1  0
 30 55  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
 28 49  1  0
 28 50  1  0
 28 51  1  0
 22 44  1  0
 22 45  1  0
 22 46  1  0
 10 36  1  0
 10 37  1  0
 10 38  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₃H₂₅NO₆

Average Mass

411.4540 Da

Monoisotopic Mass

411.16819 Da

IUPAC Name

(7S,8R)-6',7'-dimethoxy-2'-methyl-3',4',6,8-tetrahydro-2H,2'H-spiro[indeno[4,5-d][1,3]dioxole-7,1'-isoquinoline]-8-yl acetate

Traditional Name

(7S,8R)-6',7'-dimethoxy-2'-methyl-3',4',6,8-tetrahydro-2H-spiro[indeno[4,5-d][1,3]dioxole-7,1'-isoquinoline]-8-yl acetate

CAS Registry Number

Not Available

SMILES

[H]C1=C([H])C2=C(C3=C1OC([H])([H])O3)[C@@]([H])(OC(=O)C([H])([H])[H])[C@]1(N(C([H])([H])[H])C([H])([H])C([H])([H])C3=C1C([H])=C(OC([H])([H])[H])C(OC([H])([H])[H])=C3[H])C2([H])[H]

InChI Identifier

InChI=1S/C23H25NO6/c1-13(25)30-22-20-15(5-6-17-21(20)29-12-28-17)11-23(22)16-10-19(27-4)18(26-3)9-14(16)7-8-24(23)2/h5-6,9-10,22H,7-8,11-12H2,1-4H3/t22-,23+/m1/s1

InChI Key

HTLXWDJBTOCUFB-PKTZIBPZSA-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

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Fumaria agraria	Plant	KNApSAcK
Fumaria bastardii	Plant	KNApSAcK
Fumaria capreolate	Plant	KNApSAcK
Fumaria densiflora	Plant	KNApSAcK
Fumaria muralis	Plant	KNApSAcK
Fumaria officinalis	JEOL database	Seger, C., et al, Magn. Reson. Chem. 42, 882 (2004)
Fumaria parviflora	Plant	KNApSAcK
Fumaria vaillantii	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetrahydroisoquinolines. These are tetrahydrogenated isoquinoline derivatives.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Tetrahydroisoquinolines

Sub Class

Not Available

Direct Parent

Tetrahydroisoquinolines

Alternative Parents

Substituents

Tetrahydroisoquinoline
Benzodioxole
Indane
Anisole
Alkyl aryl ether
Aralkylamine
Benzenoid
Amino acid or derivatives
Carboxylic acid ester
Tertiary aliphatic amine
Tertiary amine
Oxacycle
Azacycle
Carboxylic acid derivative
Acetal
Ether
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Amine
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Organic oxide
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	2.76	ALOGPS
logP	2.82	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Basic)	7.17	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	66.46 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	109.2 m³·mol⁻¹	ChemAxon
Polarizability	43.14 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

Not Available

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

102181853

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Seger C, Sturm S, Strasser EM, Ellmerer E, Stuppner H: 1H and 13C NMR signal assignment of benzylisoquinoline alkaloids from Fumaria officinalis L. (Papaveraceae). Magn Reson Chem. 2004 Oct;42(10):882-6. doi: 10.1002/mrc.1417. [PubMed:15366062 ]
Seger, C., et al. (2004). Seger, C., et al, Magn. Reson. Chem. 42, 882 (2004). Mag. Reson. Chem..

Showing NP-Card for (-)-O-methylfumarophycine (NP0030593)

MOL for NP0030593 ((-)-O-methylfumarophycine)

3D MOL for NP0030593 ((-)-O-methylfumarophycine)

3D SDF for NP0030593 ((-)-O-methylfumarophycine)

3D-SDF for NP0030593 ((-)-O-methylfumarophycine)

PDB for NP0030593 ((-)-O-methylfumarophycine)

3D PDB for NP0030593 ((-)-O-methylfumarophycine)

SMILES for NP0030593 ((-)-O-methylfumarophycine)

INCHI for NP0030593 ((-)-O-methylfumarophycine)

Structure for NP0030593 ((-)-O-methylfumarophycine)

3D Structure for NP0030593 ((-)-O-methylfumarophycine)