NP-MRD: Showing NP-Card for 12-methoxy-17,17-dimethyl-4,6,10-trioxa-17-azahexacyclo[16.3.1.0³,⁷.0⁸,²¹.0¹¹,²⁰.0¹⁴,¹⁹]docosa-1(21),2,7,11(20),12,14(19)-hexaen-17-ium (NP0322670)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-12 01:34:35 UTC

Updated at

2022-09-12 01:34:35 UTC

NP-MRD ID

NP0322670

Secondary Accession Numbers

None

Natural Product Identification

Common Name

12-methoxy-17,17-dimethyl-4,6,10-trioxa-17-azahexacyclo[16.3.1.0³,⁷.0⁸,²¹.0¹¹,²⁰.0¹⁴,¹⁹]docosa-1(21),2,7,11(20),12,14(19)-hexaen-17-ium

Description

12-Methoxy-17,17-dimethyl-4,6,10-trioxa-17-azahexacyclo[16.3.1.0³,⁷.0⁸,²¹.0¹¹,²⁰.0¹⁴,¹⁹]Docosa-1,3(7),8(21),11,13,19-hexaen-17-ium 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. 12-methoxy-17,17-dimethyl-4,6,10-trioxa-17-azahexacyclo[16.3.1.0³,⁷.0⁸,²¹.0¹¹,²⁰.0¹⁴,¹⁹]docosa-1(21),2,7,11(20),12,14(19)-hexaen-17-ium is found in Thalictrum minus and Thalictrum przewalskii. 12-Methoxy-17,17-dimethyl-4,6,10-trioxa-17-azahexacyclo[16.3.1.0³,⁷.0⁸,²¹.0¹¹,²⁰.0¹⁴,¹⁹]Docosa-1,3(7),8(21),11,13,19-hexaen-17-ium is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241509362D          

 26 31  0  0  0  0            999 V2000
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    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 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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.8986    0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592    0.6320    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
    3.5724   -0.4125    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
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7859   -0.1576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2708   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7859   -1.4924    0.0000 O   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
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   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
    2.8579   -1.6500    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
    3.5724   -1.2375    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  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
  8 10  1  0  0  0  0
  8 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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 19  2  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
  3 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
  5 25  2  0  0  0  0
 11 25  1  0  0  0  0
 24 26  1  0  0  0  0
 13 26  1  0  0  0  0
 20 26  2  0  0  0  0
M  CHG  1   8   1
M  END

     RDKit          3D

 48 53  0  0  0  0  0  0  0  0999 V2000
    1.7631    5.0653    0.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2314    3.7432    0.2589 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018    2.7105    0.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0404    2.9384    0.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9907    1.9173    0.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5699    0.6030    0.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7690    0.3773    0.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7097    1.3764    0.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0412    1.0908    0.0364 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5233   -0.2170   -0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5124   -1.2839   -0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9221   -2.6089   -0.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0116   -3.6442   -0.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6716   -3.3852   -0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2431   -2.0487    0.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1586   -1.0288    0.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1998   -1.8173    0.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5843   -0.4490    0.5593 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7929    0.0391   -0.0922 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.5891    0.4349   -1.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7940   -1.0150   -0.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2922    1.1133    0.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3952    2.3208    0.7344 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7491   -4.8401   -0.2709 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1114   -4.5252   -0.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2068   -3.1175   -0.2780 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3226    5.1535    1.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0291    5.3363   -0.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6372    5.7357    0.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3680    3.9851    0.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2642   -0.3680    0.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1825   -0.3013   -0.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0585   -4.1760   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6163   -2.5409    0.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7299   -2.1761   -0.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8745   -0.4633    1.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6317   -0.4530   -2.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4480    1.1131   -1.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6792    1.0212   -1.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7757   -0.5305   -0.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6981   -1.5890   -1.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5641   -1.6513    0.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3443    1.3760    0.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2691    0.7096    1.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7220    3.0907    0.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4957    2.8251    1.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6860   -5.0769   -0.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4758   -4.7694    0.9259 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
  4  5  1  0
  5  6  2  0
  6 18  1  0
 18 17  1  0
 17 15  1  0
 15 14  2  0
 14 13  1  0
 13 12  2  0
 12 26  1  0
 26 25  1  0
 25 24  1  0
 12 11  1  0
 11 16  2  0
 16  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 22 23  1  0
  8  3  1  0
 23  5  1  0
  7  6  1  0
 16 15  1  0
 24 13  1  0
 10 11  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
 18 36  1  1
 17 34  1  0
 17 35  1  0
 14 33  1  0
 25 47  1  0
 25 48  1  0
 10 31  1  0
 10 32  1  0
 20 37  1  0
 20 38  1  0
 20 39  1  0
 21 40  1  0
 21 41  1  0
 21 42  1  0
 22 43  1  0
 22 44  1  0
 23 45  1  0
 23 46  1  0
M  CHG  1  19   1
M  END


  Mrv1533004241509362D          

 26 31  0  0  0  0            999 V2000
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    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 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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.8986    0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592    0.6320    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
    3.5724   -0.4125    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
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7859   -0.1576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2708   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7859   -1.4924    0.0000 O   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
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   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
    2.8579   -1.6500    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
    3.5724   -1.2375    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  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
  8 10  1  0  0  0  0
  8 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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 19  2  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
  3 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
  5 25  2  0  0  0  0
 11 25  1  0  0  0  0
 24 26  1  0  0  0  0
 13 26  1  0  0  0  0
 20 26  2  0  0  0  0
M  CHG  1   8   1
M  END
> <DATABASE_ID>
NP0322670

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC2=C3C(CC4=CC5=C(OCO5)C5=C4C3=C1OC5)[N+](C)(C)CC2

> <INCHI_IDENTIFIER>
InChI=1S/C21H22NO4/c1-22(2)5-4-11-7-15(23-3)21-19-17-12(6-14(22)18(11)19)8-16-20(26-10-25-16)13(17)9-24-21/h7-8,14H,4-6,9-10H2,1-3H3/q+1

> <INCHI_KEY>
CIRTUANNSSIDGZ-UHFFFAOYSA-N

> <FORMULA>
C21H22NO4

> <MOLECULAR_WEIGHT>
352.409

> <EXACT_MASS>
352.154334613

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
38.75406561402703

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
12-methoxy-17,17-dimethyl-4,6,10-trioxa-17-azahexacyclo[16.3.1.0³,⁷.0⁸,²¹.0¹¹,²⁰.0¹⁴,¹⁹]docosa-1,3(7),8(21),11(20),12,14(19)-hexaen-17-ium

> <ALOGPS_LOGP>
0.32

> <JCHEM_LOGP>
-1.4018063511384116

> <ALOGPS_LOGS>
-5.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.43562440029339

> <JCHEM_PKA_STRONGEST_BASIC>
-4.383390482760986

> <JCHEM_POLAR_SURFACE_AREA>
36.92

> <JCHEM_REFRACTIVITY>
109.18779999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.81e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
12-methoxy-17,17-dimethyl-4,6,10-trioxa-17-azahexacyclo[16.3.1.0³,⁷.0⁸,²¹.0¹¹,²⁰.0¹⁴,¹⁹]docosa-1,3(7),8(21),11(20),12,14(19)-hexaen-17-ium

> <JCHEM_VEBER_RULE>
1

$$$$

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       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -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  N   UNK     0       2.667  -0.000   0.000  0.00  0.00           N+1
HETATM    9  C   UNK     0       1.677   1.180   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.657   1.180   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      10.800  -0.294   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      11.706  -1.540   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      10.800  -2.786   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   23                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   25                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8   12   25                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   26                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   19                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   15   20                                                  
CONECT   20   19   21   26                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22    3   24                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24    5   11                                                  
CONECT   26   24   13   20                                                  
MASTER        0    0    0    0    0    0    0    0   26    0   62    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₂NO₄

Average Mass

352.4090 Da

Monoisotopic Mass

352.15433 Da

IUPAC Name

12-methoxy-17,17-dimethyl-4,6,10-trioxa-17-azahexacyclo[16.3.1.0³,⁷.0⁸,²¹.0¹¹,²⁰.0¹⁴,¹⁹]docosa-1,3(7),8(21),11(20),12,14(19)-hexaen-17-ium

Traditional Name

12-methoxy-17,17-dimethyl-4,6,10-trioxa-17-azahexacyclo[16.3.1.0³,⁷.0⁸,²¹.0¹¹,²⁰.0¹⁴,¹⁹]docosa-1,3(7),8(21),11(20),12,14(19)-hexaen-17-ium

CAS Registry Number

Not Available

SMILES

COC1=CC2=C3C(CC4=CC5=C(OCO5)C5=C4C3=C1OC5)[N+](C)(C)CC2

InChI Identifier

InChI=1S/C21H22NO4/c1-22(2)5-4-11-7-15(23-3)21-19-17-12(6-14(22)18(11)19)8-16-20(26-10-25-16)13(17)9-24-21/h7-8,14H,4-6,9-10H2,1-3H3/q+1

InChI Key

CIRTUANNSSIDGZ-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 minus	LOTUS Database	35616633
Thalictrum przewalskii	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

Substituents

Aporphine
Benzoquinoline
Dibenzopyran
Phenanthrene
Benzopyran
Naphthalene
Quinoline
Tetrahydroisoquinoline
1-benzopyran
2-benzopyran
Benzodioxole
Anisole
Aralkylamine
Alkyl aryl ether
Benzenoid
Quaternary ammonium salt
Tetraalkylammonium salt
Oxacycle
Azacycle
Organoheterocyclic compound
Acetal
Ether
Hydrocarbon derivative
Organic nitrogen compound
Organopnictogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Organic salt
Amine
Organic cation
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	0.32	ALOGPS
logP	-1.4	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	19.44	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	36.92 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	109.19 m³·mol⁻¹	ChemAxon
Polarizability	38.75 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	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

430162

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 12-methoxy-17,17-dimethyl-4,6,10-trioxa-17-azahexacyclo[16.3.1.0³,⁷.0⁸,²¹.0¹¹,²⁰.0¹⁴,¹⁹]docosa-1(21),2,7,11(20),12,14(19)-hexaen-17-ium (NP0322670)

MOL for NP0322670 (12-methoxy-17,17-dimethyl-4,6,10-trioxa-17-azahexacyclo[16.3.1.0³,⁷.0⁸,²¹.0¹¹,²⁰.0¹⁴,¹⁹]docosa-1(21),2,7,11(20),12,14(19)-hexaen-17-ium)

3D MOL for NP0322670 (12-methoxy-17,17-dimethyl-4,6,10-trioxa-17-azahexacyclo[16.3.1.0³,⁷.0⁸,²¹.0¹¹,²⁰.0¹⁴,¹⁹]docosa-1(21),2,7,11(20),12,14(19)-hexaen-17-ium)

3D SDF for NP0322670 (12-methoxy-17,17-dimethyl-4,6,10-trioxa-17-azahexacyclo[16.3.1.0³,⁷.0⁸,²¹.0¹¹,²⁰.0¹⁴,¹⁹]docosa-1(21),2,7,11(20),12,14(19)-hexaen-17-ium)

3D-SDF for NP0322670 (12-methoxy-17,17-dimethyl-4,6,10-trioxa-17-azahexacyclo[16.3.1.0³,⁷.0⁸,²¹.0¹¹,²⁰.0¹⁴,¹⁹]docosa-1(21),2,7,11(20),12,14(19)-hexaen-17-ium)

PDB for NP0322670 (12-methoxy-17,17-dimethyl-4,6,10-trioxa-17-azahexacyclo[16.3.1.0³,⁷.0⁸,²¹.0¹¹,²⁰.0¹⁴,¹⁹]docosa-1(21),2,7,11(20),12,14(19)-hexaen-17-ium)

3D PDB for NP0322670 (12-methoxy-17,17-dimethyl-4,6,10-trioxa-17-azahexacyclo[16.3.1.0³,⁷.0⁸,²¹.0¹¹,²⁰.0¹⁴,¹⁹]docosa-1(21),2,7,11(20),12,14(19)-hexaen-17-ium)

SMILES for NP0322670 (12-methoxy-17,17-dimethyl-4,6,10-trioxa-17-azahexacyclo[16.3.1.0³,⁷.0⁸,²¹.0¹¹,²⁰.0¹⁴,¹⁹]docosa-1(21),2,7,11(20),12,14(19)-hexaen-17-ium)

INCHI for NP0322670 (12-methoxy-17,17-dimethyl-4,6,10-trioxa-17-azahexacyclo[16.3.1.0³,⁷.0⁸,²¹.0¹¹,²⁰.0¹⁴,¹⁹]docosa-1(21),2,7,11(20),12,14(19)-hexaen-17-ium)

Structure for NP0322670 (12-methoxy-17,17-dimethyl-4,6,10-trioxa-17-azahexacyclo[16.3.1.0³,⁷.0⁸,²¹.0¹¹,²⁰.0¹⁴,¹⁹]docosa-1(21),2,7,11(20),12,14(19)-hexaen-17-ium)

3D Structure for NP0322670 (12-methoxy-17,17-dimethyl-4,6,10-trioxa-17-azahexacyclo[16.3.1.0³,⁷.0⁸,²¹.0¹¹,²⁰.0¹⁴,¹⁹]docosa-1(21),2,7,11(20),12,14(19)-hexaen-17-ium)