NP-MRD: Showing NP-Card for methyl 4,15,16-trimethoxy-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2,4,6,13,15-hexaene-10-carboxylate (NP0229525)

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Record Information

Version

2.0

Created at

2022-09-06 09:37:51 UTC

Updated at

2022-09-06 09:37:51 UTC

NP-MRD ID

NP0229525

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 4,15,16-trimethoxy-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2,4,6,13,15-hexaene-10-carboxylate

Description

Romucosine D belongs to the class of organic compounds known as aporphines. These are quinoline alkaloids containing the dibenzo[de,g]quinoline ring system or a dehydrogenated derivative thereof. Romucosine D is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, romucosine D has been detected, but not quantified in, alcoholic beverages and fruits. methyl 4,15,16-trimethoxy-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2,4,6,13,15-hexaene-10-carboxylate is found in Annona mucosa. This could make romucosine D a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 05061309192D          

 27 30  0  0  0  0            999 V2000
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  8  7  1  0  0  0  0
 12  5  1  0  0  0  0
 12  9  1  0  0  0  0
 13  7  1  0  0  0  0
 13 10  2  0  0  0  0
 14  6  1  0  0  0  0
 14 11  2  0  0  0  0
 15 11  1  0  0  0  0
 15 12  2  0  0  0  0
 16  9  1  0  0  0  0
 17 10  1  0  0  0  0
 18 13  1  0  0  0  0
 18 16  1  0  0  0  0
 19 15  1  0  0  0  0
 19 18  2  0  0  0  0
 20 17  2  0  0  0  0
 20 19  1  0  0  0  0
 22  8  1  0  0  0  0
 22 16  1  0  0  0  0
 22 21  1  0  0  0  0
 23 21  2  0  0  0  0
 24  1  1  0  0  0  0
 24 14  1  0  0  0  0
 25  2  1  0  0  0  0
 25 17  1  0  0  0  0
 26  3  1  0  0  0  0
 26 20  1  0  0  0  0
 27  4  1  0  0  0  0
 27 21  1  0  0  0  0
M  END

     RDKit          3D

 50 53  0  0  0  0  0  0  0  0999 V2000
    4.8172    2.8105    1.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7722    2.0465    0.4937 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9630    0.7144    0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1305    0.2499    0.3716 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9832   -0.1427   -0.3746 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3781   -1.5238   -0.6765 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -2.4808    0.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1623   -2.0862    0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2906   -3.0775    0.6307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0504   -2.8271    0.7056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0003   -3.7452    1.0908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5595   -5.0484    1.4363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5016   -1.5382    0.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8748   -1.3759    0.4557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5525   -1.8968   -0.7459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6646   -0.5271   -0.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7123   -0.8129   -0.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6342    0.1954   -0.6710 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2659    1.5931   -0.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1897    1.8322   -0.4219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5758    3.1431   -0.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9183    3.4404   -0.5945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8544    2.4595   -0.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2167    2.7728   -0.3360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5744    4.1219   -0.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4660    1.1274   -0.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1319    0.8478   -0.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4590    3.7349    1.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3121    2.2162    1.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5429    3.0128    0.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1679   -1.6792   -1.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4493   -1.6858   -0.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6565   -3.4843   -0.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0519   -2.5349    1.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6775   -4.0608    0.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4050   -5.7683    1.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8506   -5.3921    0.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9868   -5.0579    2.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2832   -2.9374   -0.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6329   -1.8123   -0.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2313   -1.3067   -1.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4954    0.1091   -1.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7508    2.3031   -1.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5424    1.7776    0.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1413    3.9243   -0.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1968    4.4811   -0.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1640    4.6949    0.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6687    4.2318   -0.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1479    4.4953   -1.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2573    0.4664    0.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  2  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 27  2  0
 27 26  1  0
 26 23  2  0
 23 24  1  0
 24 25  1  0
 23 22  1  0
 22 21  2  0
 18  5  1  0
 21 20  1  0
 17  8  1  0
 27 16  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  9 35  1  0
 12 36  1  0
 12 37  1  0
 12 38  1  0
 15 39  1  0
 15 40  1  0
 15 41  1  0
 18 42  1  6
 19 43  1  0
 19 44  1  0
 26 50  1  0
 25 47  1  0
 25 48  1  0
 25 49  1  0
 22 46  1  0
 21 45  1  0
M  END


  Mrv0541 05061309192D          

 27 30  0  0  0  0            999 V2000
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  8  7  1  0  0  0  0
 12  5  1  0  0  0  0
 12  9  1  0  0  0  0
 13  7  1  0  0  0  0
 13 10  2  0  0  0  0
 14  6  1  0  0  0  0
 14 11  2  0  0  0  0
 15 11  1  0  0  0  0
 15 12  2  0  0  0  0
 16  9  1  0  0  0  0
 17 10  1  0  0  0  0
 18 13  1  0  0  0  0
 18 16  1  0  0  0  0
 19 15  1  0  0  0  0
 19 18  2  0  0  0  0
 20 17  2  0  0  0  0
 20 19  1  0  0  0  0
 22  8  1  0  0  0  0
 22 16  1  0  0  0  0
 22 21  1  0  0  0  0
 23 21  2  0  0  0  0
 24  1  1  0  0  0  0
 24 14  1  0  0  0  0
 25  2  1  0  0  0  0
 25 17  1  0  0  0  0
 26  3  1  0  0  0  0
 26 20  1  0  0  0  0
 27  4  1  0  0  0  0
 27 21  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0229525

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)N1CCC2=CC(OC)=C(OC)C3=C2C1CC1=C3C=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H23NO5/c1-24-14-6-5-12-9-16-18-13(7-8-22(16)21(23)27-4)10-17(25-2)20(26-3)19(18)15(12)11-14/h5-6,10-11,16H,7-9H2,1-4H3

> <INCHI_KEY>
GIUSYZFFMYWEAY-UHFFFAOYSA-N

> <FORMULA>
C21H23NO5

> <MOLECULAR_WEIGHT>
369.411

> <EXACT_MASS>
369.157622851

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
39.66424444597479

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 4,15,16-trimethoxy-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2(7),3,5,13,15-hexaene-10-carboxylate

> <ALOGPS_LOGP>
3.34

> <JCHEM_LOGP>
3.0745837043333335

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.402257902132721

> <JCHEM_POLAR_SURFACE_AREA>
57.230000000000004

> <JCHEM_REFRACTIVITY>
101.3107

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.90e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 4,15,16-trimethoxy-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2(7),3,5,13,15-hexaene-10-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM   23  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      10.669   0.000   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
CONECT    1   24                                                            
CONECT    2   25                                                            
CONECT    3   26                                                            
CONECT    4   27                                                            
CONECT    5    6   12                                                       
CONECT    6    5   14                                                       
CONECT    7    8   13                                                       
CONECT    8    7   22                                                       
CONECT    9   12   16                                                       
CONECT   10   13   17                                                       
CONECT   11   14   15                                                       
CONECT   12    5    9   15                                                  
CONECT   13    7   10   18                                                  
CONECT   14    6   11   24                                                  
CONECT   15   11   12   19                                                  
CONECT   16    9   18   22                                                  
CONECT   17   10   20   25                                                  
CONECT   18   13   16   19                                                  
CONECT   19   15   18   20                                                  
CONECT   20   17   19   26                                                  
CONECT   21   22   23   27                                                  
CONECT   22    8   16   21                                                  
CONECT   23   21                                                            
CONECT   24    1   14                                                       
CONECT   25    2   17                                                       
CONECT   26    3   20                                                       
CONECT   27    4   21                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   60    0
END

View in JSmol

Synonyms

Value	Source
(+)-Romucosine D	HMDB
Methyl 4,15,16-trimethoxy-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2(7),3,5,13,15-hexaene-10-carboxylic acid	Generator

Chemical Formula

C₂₁H₂₃NO₅

Average Mass

369.4110 Da

Monoisotopic Mass

369.15762 Da

IUPAC Name

methyl 4,15,16-trimethoxy-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2(7),3,5,13,15-hexaene-10-carboxylate

Traditional Name

methyl 4,15,16-trimethoxy-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2(7),3,5,13,15-hexaene-10-carboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)N1CCC2=CC(OC)=C(OC)C3=C2C1CC1=C3C=C(OC)C=C1

InChI Identifier

InChI=1S/C21H23NO5/c1-24-14-6-5-12-9-16-18-13(7-8-22(16)21(23)27-4)10-17(25-2)20(26-3)19(18)15(12)11-14/h5-6,10-11,16H,7-9H2,1-4H3

InChI Key

GIUSYZFFMYWEAY-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
Rollinia mucosa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aporphines. These are quinoline alkaloids containing the dibenzo[de,g]quinoline ring system or a dehydrogenated derivative thereof.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Aporphines

Sub Class

Not Available

Direct Parent

Aporphines

Alternative Parents

Not Available

Substituents

Not Available

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	3.34	ALOGPS
logP	3.07	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	57.23 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	101.31 m³·mol⁻¹	ChemAxon
Polarizability	39.66 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	No	ChemAxon

External Links

HMDB ID

HMDB0036765

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB015706

KNApSAcK ID

C00037748

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

85102142

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 4,15,16-trimethoxy-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2,4,6,13,15-hexaene-10-carboxylate (NP0229525)

MOL for NP0229525 (methyl 4,15,16-trimethoxy-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2,4,6,13,15-hexaene-10-carboxylate)

3D MOL for NP0229525 (methyl 4,15,16-trimethoxy-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2,4,6,13,15-hexaene-10-carboxylate)

3D SDF for NP0229525 (methyl 4,15,16-trimethoxy-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2,4,6,13,15-hexaene-10-carboxylate)

3D-SDF for NP0229525 (methyl 4,15,16-trimethoxy-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2,4,6,13,15-hexaene-10-carboxylate)

PDB for NP0229525 (methyl 4,15,16-trimethoxy-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2,4,6,13,15-hexaene-10-carboxylate)

3D PDB for NP0229525 (methyl 4,15,16-trimethoxy-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2,4,6,13,15-hexaene-10-carboxylate)

SMILES for NP0229525 (methyl 4,15,16-trimethoxy-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2,4,6,13,15-hexaene-10-carboxylate)

INCHI for NP0229525 (methyl 4,15,16-trimethoxy-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2,4,6,13,15-hexaene-10-carboxylate)

Structure for NP0229525 (methyl 4,15,16-trimethoxy-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2,4,6,13,15-hexaene-10-carboxylate)

3D Structure for NP0229525 (methyl 4,15,16-trimethoxy-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2,4,6,13,15-hexaene-10-carboxylate)