NP-MRD: Showing NP-Card for Thalrugosaminine (NP0138819)

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Record Information

Version

1.0

Created at

2022-06-29 19:18:32 UTC

Updated at

2022-06-29 19:18:32 UTC

NP-MRD ID

NP0138819

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Thalrugosaminine

Description

6,19,20,21,25-Pentamethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.2⁹,¹².1³,⁷.1¹⁴,¹⁸.0²⁷,³¹.0²²,³³]Hexatriaconta-3(36),4,6,9,11,18(33),19,21,24,26,31,34-dodecaene belongs to the class of organic compounds known as tannins. These are naturally occurring polyphenols which be categorized into four main classes: Hydrolyzable tannin (based on ellagic acid or gallic acid), condensed tannins (made of oligomeric or polymeric proanthocyanidins), complex tannins (made of a catechin bound to a gallotannin or elagitannin), and phlorotannins (oligomers of phloroglucinol). Thalrugosaminine is found in Thalictrum alpinum, Thalictrum javanicum and Thalictrum revolutum. 6,19,20,21,25-Pentamethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.2⁹,¹².1³,⁷.1¹⁴,¹⁸.0²⁷,³¹.0²²,³³]Hexatriaconta-3(36),4,6,9,11,18(33),19,21,24,26,31,34-dodecaene is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241515472D          

 48 54  0  0  0  0            999 V2000
   -0.8452   -3.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0237   -3.4323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3214   -2.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1695   -2.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1504   -1.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9887   -1.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5581   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4709   -0.3449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0067   -0.9952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1894   -0.8821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2891   -1.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0657   -1.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5188   -1.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1871   -1.7311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8434   -1.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5661   -1.6782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5827   -2.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6766   -1.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4667   -0.3070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0527    0.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0433   -0.7147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2708   -2.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1055   -0.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3495   -0.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
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 13 14  2  0  0  0  0
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 32 33  1  0  0  0  0
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  3 42  1  0  0  0  0
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  6 43  1  0  0  0  0
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 30 46  2  0  0  0  0
 18 47  1  0  0  0  0
 47 48  2  0  0  0  0
  8 48  1  0  0  0  0
 13 48  1  0  0  0  0
M  END

     RDKit          3D

 92 98  0  0  0  0  0  0  0  0999 V2000
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   -5.5236    2.1349   -1.2696 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6469   -0.1929   -1.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4207    0.9807    2.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7519    2.3290    3.9492 C   0  0  0  0  0  0  0  0  0  0  0  0
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 48 91  1  0
 48 92  1  0
 46 88  1  0
 46 89  1  0
 45 86  1  0
 45 87  1  0
 32 71  1  0
M  END


  Mrv1533004241515472D          

 48 54  0  0  0  0            999 V2000
   -0.8452   -3.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0237   -3.4323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3214   -2.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1695   -2.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1504   -1.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9887   -1.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5581   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4709   -0.3449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0067   -0.9952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1894   -0.8821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2891   -1.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0657   -1.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5188   -1.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1871   -1.7311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8434   -1.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5661   -1.6782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5827   -2.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8752   -0.4464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6231   -0.9140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0729   -1.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6766   -1.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4667   -0.3070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0527    0.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4676   -1.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0433   -0.7147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8429   -0.9179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6928   -2.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4914   -2.3129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7114   -3.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1037   -2.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4420   -3.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9506   -4.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1249   -4.0319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6498   -4.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7520   -3.2756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9947   -3.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1879   -4.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5886   -4.7688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7754   -4.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4802   -3.8181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641   -3.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1700   -2.6199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4148   -1.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0587   -3.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8663   -3.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2708   -2.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1055   -0.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3495   -0.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
  3 42  1  0  0  0  0
 42 43  2  0  0  0  0
  6 43  1  0  0  0  0
 40 44  1  0  0  0  0
 44 45  2  0  0  0  0
 37 45  1  0  0  0  0
 35 46  1  0  0  0  0
 20 46  1  0  0  0  0
 30 46  2  0  0  0  0
 18 47  1  0  0  0  0
 47 48  2  0  0  0  0
  8 48  1  0  0  0  0
 13 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0138819

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C2CC3N(C)CCC4=CC(OC)=C(OC5=C(OC)C(OC)=C(OC)C6=C5C(CC5=CC=C(OC1=C2)C=C5)N(C)CC6)C=C34

> <INCHI_IDENTIFIER>
InChI=1S/C39H44N2O7/c1-40-16-14-25-21-32(43-4)34-22-28(25)29(40)19-24-10-13-31(42-3)33(20-24)47-26-11-8-23(9-12-26)18-30-35-27(15-17-41(30)2)36(44-5)38(45-6)39(46-7)37(35)48-34/h8-13,20-22,29-30H,14-19H2,1-7H3

> <INCHI_KEY>
HKAAPKXOAPZXLY-UHFFFAOYSA-N

> <FORMULA>
C39H44N2O7

> <MOLECULAR_WEIGHT>
652.788

> <EXACT_MASS>
652.314851765

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
71.75579670176376

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6,19,20,21,25-pentamethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.2⁹,¹².1³,⁷.1¹⁴,¹⁸.0²⁷,³¹.0²²,³³]hexatriaconta-3,5,7(36),9,11,18(33),19,21,24,26,31,34-dodecaene

> <ALOGPS_LOGP>
5.40

> <JCHEM_LOGP>
6.320591368999998

> <ALOGPS_LOGS>
-5.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
8.288763576292764

> <JCHEM_POLAR_SURFACE_AREA>
71.09

> <JCHEM_REFRACTIVITY>
186.5777999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.99e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,19,20,21,25-pentamethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.2⁹,¹².1³,⁷.1¹⁴,¹⁸.0²⁷,³¹.0²²,³³]hexatriaconta-3,5,7(36),9,11,18(33),19,21,24,26,31,34-dodecaene

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      -1.578  -6.549   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.044  -6.407   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.600  -5.008   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.316  -3.760   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.281  -2.320   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.846  -2.010   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.909  -0.685   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.612  -0.644   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       3.746  -1.858   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       2.220  -1.647   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.273  -3.324   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.723  -3.616   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.568  -2.406   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.816  -3.231   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.041  -2.390   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      10.390  -3.133   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      10.421  -4.672   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.100  -0.833   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      10.496  -1.706   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      11.336  -3.140   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.463  -2.062   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      12.071  -0.573   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      13.165   0.511   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.939  -2.437   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      15.014  -1.334   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      16.507  -1.713   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.360  -3.931   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      15.851  -4.317   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      16.261  -5.802   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.260  -5.039   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.892  -6.458   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.974  -7.704   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0      11.433  -7.526   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0      10.546  -8.785   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.737  -6.115   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.323  -7.008   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.817  -7.745   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.699  -8.902   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.181  -8.615   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.630  -7.127   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       3.293  -6.151   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       2.184  -4.890   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.641  -3.371   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.710  -6.039   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       7.217  -6.318   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      11.706  -4.751   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       7.664  -0.111   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       6.252  -0.890   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   42                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   43                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   48                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   48                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   15   19   47                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   46                                                  
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   21   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   24   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   27   31   46                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   46                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   45                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   44                                                  
CONECT   41   40   42                                                       
CONECT   42   41    3   43                                                  
CONECT   43   42    6                                                       
CONECT   44   40   45                                                       
CONECT   45   44   37                                                       
CONECT   46   35   20   30                                                  
CONECT   47   18   48                                                       
CONECT   48   47    8   13                                                  
MASTER        0    0    0    0    0    0    0    0   48    0  108    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₉H₄₄N₂O₇

Average Mass

652.7880 Da

Monoisotopic Mass

652.31485 Da

IUPAC Name

6,19,20,21,25-pentamethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.2⁹,¹².1³,⁷.1¹⁴,¹⁸.0²⁷,³¹.0²²,³³]hexatriaconta-3,5,7(36),9,11,18(33),19,21,24,26,31,34-dodecaene

Traditional Name

6,19,20,21,25-pentamethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.2⁹,¹².1³,⁷.1¹⁴,¹⁸.0²⁷,³¹.0²²,³³]hexatriaconta-3,5,7(36),9,11,18(33),19,21,24,26,31,34-dodecaene

CAS Registry Number

22226-73-9

SMILES

COC1=CC=C2CC3N(C)CCC4=CC(OC)=C(OC5=C(OC)C(OC)=C(OC)C6=C5C(CC5=CC=C(OC1=C2)C=C5)N(C)CC6)C=C34

InChI Identifier

InChI=1S/C39H44N2O7/c1-40-16-14-25-21-32(43-4)34-22-28(25)29(40)19-24-10-13-31(42-3)33(20-24)47-26-11-8-23(9-12-26)18-30-35-27(15-17-41(30)2)36(44-5)38(45-6)39(46-7)37(35)48-34/h8-13,20-22,29-30H,14-19H2,1-7H3

InChI Key

HKAAPKXOAPZXLY-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Thalictrum alpinum	LOTUS Database	35616633
Thalictrum javanicum Blume	LOTUS Database	35616633
Thalictrum revolutum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tannins. These are naturally occurring polyphenols which be categorized into four main classes: Hydrolyzable tannin (based on ellagic acid or gallic acid), condensed tannins (made of oligomeric or polymeric proanthocyanidins), complex tannins (made of a catechin bound to a gallotannin or elagitannin), and phlorotannins (oligomers of phloroglucinol).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Not Available

Direct Parent

Tannins

Alternative Parents

Substituents

Oxyneolignan skeleton
Tannin
Diaryl ether
Tetrahydroisoquinoline
Anisole
Alkyl aryl ether
Aralkylamine
Benzenoid
Tertiary amine
Tertiary aliphatic amine
Ether
Oxacycle
Azacycle
Organoheterocyclic compound
Organonitrogen compound
Hydrocarbon derivative
Organic nitrogen compound
Organopnictogen compound
Organooxygen compound
Amine
Organic oxygen 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	5.4	ALOGPS
logP	6.32	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Basic)	8.29	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	71.09 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	186.58 m³·mol⁻¹	ChemAxon
Polarizability	71.76 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

321938

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Thalrugosaminine (NP0138819)

MOL for NP0138819 (Thalrugosaminine)

3D MOL for NP0138819 (Thalrugosaminine)

3D SDF for NP0138819 (Thalrugosaminine)

3D-SDF for NP0138819 (Thalrugosaminine)

PDB for NP0138819 (Thalrugosaminine)

3D PDB for NP0138819 (Thalrugosaminine)

SMILES for NP0138819 (Thalrugosaminine)

INCHI for NP0138819 (Thalrugosaminine)

Structure for NP0138819 (Thalrugosaminine)

3D Structure for NP0138819 (Thalrugosaminine)