NP-MRD: Showing NP-Card for 18-hydroxy-19-methoxy-5,7-dioxa-13-azapentacyclo[11.7.0.0¹,¹⁶.0²,¹⁰.0⁴,⁸]icosa-2,4(8),9,16-tetraene-11,12-dione (NP0258126)

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Record Information

Version

2.0

Created at

2022-09-07 23:26:49 UTC

Updated at

2022-09-07 23:26:49 UTC

NP-MRD ID

NP0258126

Secondary Accession Numbers

None

Natural Product Identification

Common Name

18-hydroxy-19-methoxy-5,7-dioxa-13-azapentacyclo[11.7.0.0¹,¹⁶.0²,¹⁰.0⁴,⁸]icosa-2,4(8),9,16-tetraene-11,12-dione

Description

18-Hydroxy-19-methoxy-5,7-dioxa-13-azapentacyclo[11.7.0.0¹,¹⁶.0²,¹⁰.0⁴,⁸]Icosa-2,4(8),9,16-tetraene-11,12-dione belongs to the class of organic compounds known as erythrinanes. These are erythrina alkaloids possessing either a 6-5-6-6-membered indoloisoquinoline core or a derivative thereof. 18-hydroxy-19-methoxy-5,7-dioxa-13-azapentacyclo[11.7.0.0¹,¹⁶.0²,¹⁰.0⁴,⁸]icosa-2,4(8),9,16-tetraene-11,12-dione is found in Erythrina subumbrans. 18-Hydroxy-19-methoxy-5,7-dioxa-13-azapentacyclo[11.7.0.0¹,¹⁶.0²,¹⁰.0⁴,⁸]Icosa-2,4(8),9,16-tetraene-11,12-dione is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241510402D          

 25 29  0  0  0  0            999 V2000
    3.7329    1.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3245    1.0694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4995    1.0647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0487    0.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2661    0.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7176   -0.2731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0380    0.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0436    0.8791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8495    1.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2579    1.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0829    1.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4913    2.4936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9770   -1.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4285   -1.6725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7849   -1.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0444   -2.0063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3335   -0.6069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1414   -0.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6899   -0.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5149   -0.1529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7654    0.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0952    1.1143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4305    0.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6226    0.7925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0740    0.1762    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  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
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
  5 25  1  0  0  0  0
 17 25  1  0  0  0  0
M  END

     RDKit          3D

 42 46  0  0  0  0  0  0  0  0999 V2000
    2.7030    2.3038    2.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8446    1.3570    1.2881 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6514    1.0848    0.6204 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3156   -0.3535    0.8715 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4893   -0.9735   -0.2396 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0863   -0.7316   -1.5583 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6798    0.4058   -1.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8054    1.5005   -0.7933 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0714    2.0990   -1.0137 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8636   -2.0487   -2.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4107   -2.9445   -1.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5412   -2.4050   -0.0512 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2131   -3.0268    0.9801 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1976   -4.1143    1.4426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4233   -2.3534    1.4349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1273   -2.8837    2.3347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7676   -1.0791    0.8186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0288   -0.5575    1.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4863    0.5224    0.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6586    1.0628   -0.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3808    0.5398   -0.8782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9264   -0.5245   -0.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3190    2.1147   -1.2294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4490    2.4189   -0.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6821    1.2430    0.3507 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7038    2.4395    2.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9099    2.0755    3.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4446    3.2745    1.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8767    1.7457    1.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6983   -0.3992    1.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2237   -0.9561    1.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1081    0.5682   -2.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0839    2.2928   -1.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7088    1.3479   -1.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2067   -2.2097   -2.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4510   -2.1503   -3.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4499   -2.6819   -0.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2348   -3.9969   -1.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6834   -0.9671    1.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8189    1.0142   -1.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2955    2.7255   -1.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0866    3.2209    0.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5 12  1  0
 12 11  1  0
 11 10  1  0
 10  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 20 21  1  0
 21 22  2  0
  8  3  1  0
 22 17  1  0
  6  5  1  0
 25 19  1  0
 22  5  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  1
  4 30  1  0
  4 31  1  0
 11 37  1  0
 11 38  1  0
 10 35  1  0
 10 36  1  0
  7 32  1  0
  8 33  1  6
  9 34  1  0
 18 39  1  0
 24 41  1  0
 24 42  1  0
 21 40  1  0
M  END


  Mrv1533004241510402D          

 25 29  0  0  0  0            999 V2000
    3.7329    1.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3245    1.0694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4995    1.0647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0487    0.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2661    0.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7176   -0.2731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0380    0.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0436    0.8791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8495    1.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2579    1.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0829    1.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4913    2.4936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9770   -1.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4285   -1.6725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7849   -1.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0444   -2.0063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3335   -0.6069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1414   -0.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6899   -0.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5149   -0.1529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7654    0.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0952    1.1143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4305    0.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6226    0.7925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0740    0.1762    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  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
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
  5 25  1  0  0  0  0
 17 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0258126

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1CC23N(CCC2=CC1O)C(=O)C(=O)C1=CC2=C(OCO2)C=C31

> <INCHI_IDENTIFIER>
InChI=1S/C18H17NO6/c1-23-15-7-18-9(4-12(15)20)2-3-19(18)17(22)16(21)10-5-13-14(6-11(10)18)25-8-24-13/h4-6,12,15,20H,2-3,7-8H2,1H3

> <INCHI_KEY>
CEUNSYOTFGFXNZ-UHFFFAOYSA-N

> <FORMULA>
C18H17NO6

> <MOLECULAR_WEIGHT>
343.335

> <EXACT_MASS>
343.105587271

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
33.51674090500288

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
18-hydroxy-19-methoxy-5,7-dioxa-13-azapentacyclo[11.7.0.0¹,¹⁶.0²,¹⁰.0⁴,⁸]icosa-2,4(8),9,16-tetraene-11,12-dione

> <ALOGPS_LOGP>
0.38

> <JCHEM_LOGP>
0.05682902733333403

> <ALOGPS_LOGS>
-1.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.805209159334282

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7091698023564446

> <JCHEM_POLAR_SURFACE_AREA>
85.30000000000001

> <JCHEM_REFRACTIVITY>
86.19420000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.94e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
18-hydroxy-19-methoxy-5,7-dioxa-13-azapentacyclo[11.7.0.0¹,¹⁶.0²,¹⁰.0⁴,⁸]icosa-2,4(8),9,16-tetraene-11,12-dione

> <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       6.968   3.334   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       6.206   1.996   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.666   1.987   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.824   0.852   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.363   0.641   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       1.339  -0.510   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -0.071   0.109   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.081   1.641   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.586   1.970   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.348   3.308   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.888   3.317   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.650   4.655   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.824  -1.972   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.800  -3.122   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.332  -2.283   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.816  -3.745   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.356  -1.133   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.864  -1.445   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.888  -0.294   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       8.428  -0.285   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       8.895   1.182   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       7.644   2.080   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       6.404   1.168   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.895   1.479   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.872   0.329   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   11                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    9   25                                             
CONECT    6    5    7   13                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    5   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10    3   12                                                  
CONECT   12   11                                                            
CONECT   13    6   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   25                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   23                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   19   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24    5   17                                                  
MASTER        0    0    0    0    0    0    0    0   25    0   58    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₈H₁₇NO₆

Average Mass

343.3350 Da

Monoisotopic Mass

343.10559 Da

IUPAC Name

18-hydroxy-19-methoxy-5,7-dioxa-13-azapentacyclo[11.7.0.0¹,¹⁶.0²,¹⁰.0⁴,⁸]icosa-2,4(8),9,16-tetraene-11,12-dione

Traditional Name

18-hydroxy-19-methoxy-5,7-dioxa-13-azapentacyclo[11.7.0.0¹,¹⁶.0²,¹⁰.0⁴,⁸]icosa-2,4(8),9,16-tetraene-11,12-dione

CAS Registry Number

Not Available

SMILES

COC1CC23N(CCC2=CC1O)C(=O)C(=O)C1=CC2=C(OCO2)C=C31

InChI Identifier

InChI=1S/C18H17NO6/c1-23-15-7-18-9(4-12(15)20)2-3-19(18)17(22)16(21)10-5-13-14(6-11(10)18)25-8-24-13/h4-6,12,15,20H,2-3,7-8H2,1H3

InChI Key

CEUNSYOTFGFXNZ-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
Erythrina subumbrans	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as erythrinanes. These are erythrina alkaloids possessing either a 6-5-6-6-membered indoloisoquinoline core or a derivative thereof.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Erythrina alkaloids

Sub Class

Erythrinanes

Direct Parent

Erythrinanes

Alternative Parents

Substituents

Erythrinane skeleton
Isoquinolone
Tetrahydroisoquinoline
Benzodioxole
Indole or derivatives
Aryl ketone
Benzenoid
Pyrrolidine
Tertiary carboxylic acid amide
Carboxamide group
Ketone
Lactam
Secondary alcohol
Acetal
Carboxylic acid derivative
Dialkyl ether
Ether
Oxacycle
Azacycle
Organoheterocyclic compound
Organopnictogen compound
Aldehyde
Alcohol
Organic oxide
Hydrocarbon derivative
Organic nitrogen compound
Carbonyl group
Organonitrogen compound
Organooxygen compound
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	0.38	ALOGPS
logP	0.057	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	13.81	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	85.3 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	86.19 m³·mol⁻¹	ChemAxon
Polarizability	33.52 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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 18-hydroxy-19-methoxy-5,7-dioxa-13-azapentacyclo[11.7.0.0¹,¹⁶.0²,¹⁰.0⁴,⁸]icosa-2,4(8),9,16-tetraene-11,12-dione (NP0258126)

MOL for NP0258126 (18-hydroxy-19-methoxy-5,7-dioxa-13-azapentacyclo[11.7.0.0¹,¹⁶.0²,¹⁰.0⁴,⁸]icosa-2,4(8),9,16-tetraene-11,12-dione)

3D MOL for NP0258126 (18-hydroxy-19-methoxy-5,7-dioxa-13-azapentacyclo[11.7.0.0¹,¹⁶.0²,¹⁰.0⁴,⁸]icosa-2,4(8),9,16-tetraene-11,12-dione)

3D SDF for NP0258126 (18-hydroxy-19-methoxy-5,7-dioxa-13-azapentacyclo[11.7.0.0¹,¹⁶.0²,¹⁰.0⁴,⁸]icosa-2,4(8),9,16-tetraene-11,12-dione)

3D-SDF for NP0258126 (18-hydroxy-19-methoxy-5,7-dioxa-13-azapentacyclo[11.7.0.0¹,¹⁶.0²,¹⁰.0⁴,⁸]icosa-2,4(8),9,16-tetraene-11,12-dione)

PDB for NP0258126 (18-hydroxy-19-methoxy-5,7-dioxa-13-azapentacyclo[11.7.0.0¹,¹⁶.0²,¹⁰.0⁴,⁸]icosa-2,4(8),9,16-tetraene-11,12-dione)

3D PDB for NP0258126 (18-hydroxy-19-methoxy-5,7-dioxa-13-azapentacyclo[11.7.0.0¹,¹⁶.0²,¹⁰.0⁴,⁸]icosa-2,4(8),9,16-tetraene-11,12-dione)

SMILES for NP0258126 (18-hydroxy-19-methoxy-5,7-dioxa-13-azapentacyclo[11.7.0.0¹,¹⁶.0²,¹⁰.0⁴,⁸]icosa-2,4(8),9,16-tetraene-11,12-dione)

INCHI for NP0258126 (18-hydroxy-19-methoxy-5,7-dioxa-13-azapentacyclo[11.7.0.0¹,¹⁶.0²,¹⁰.0⁴,⁸]icosa-2,4(8),9,16-tetraene-11,12-dione)

Structure for NP0258126 (18-hydroxy-19-methoxy-5,7-dioxa-13-azapentacyclo[11.7.0.0¹,¹⁶.0²,¹⁰.0⁴,⁸]icosa-2,4(8),9,16-tetraene-11,12-dione)

3D Structure for NP0258126 (18-hydroxy-19-methoxy-5,7-dioxa-13-azapentacyclo[11.7.0.0¹,¹⁶.0²,¹⁰.0⁴,⁸]icosa-2,4(8),9,16-tetraene-11,12-dione)