NP-MRD: Showing NP-Card for 15-hydroxy-4,5,14-trimethoxy-9-azatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-2(7),3,5,11-tetraen-13-yl acetate (NP0327686)

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Record Information

Version

2.0

Created at

2022-09-12 10:29:29 UTC

Updated at

2022-09-12 10:29:29 UTC

NP-MRD ID

NP0327686

Secondary Accession Numbers

None

Natural Product Identification

Common Name

15-hydroxy-4,5,14-trimethoxy-9-azatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-2(7),3,5,11-tetraen-13-yl acetate

Description

15-Hydroxy-4,5,14-trimethoxy-9-azatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]Hexadeca-2,4,6,11-tetraen-13-yl acetate belongs to the class of organic compounds known as phenanthridines and derivatives. These are polycyclic compounds containing a phenanthridine moiety, which is a tricyclic system with two benzene rings joined by a pyridine forming a non-linear skeleton. Hydrogenated derivatives are also included. 15-Hydroxy-4,5,14-trimethoxy-9-azatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]Hexadeca-2,4,6,11-tetraen-13-yl acetate is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241503182D          

 27 30  0  0  0  0            999 V2000
    1.2340    3.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6209    3.2459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7925    2.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5771    2.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.7360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7486    1.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3509   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1340    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3509    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1794    1.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6053    2.1418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7768    2.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1637    3.5009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5614    3.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    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
  4  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
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 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
 20 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
  6 27  1  0  0  0  0
 18 27  1  0  0  0  0
M  END

     RDKit          3D

 52 55  0  0  0  0  0  0  0  0999 V2000
    5.9522   -1.1023    1.9941 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5206   -0.7116    0.7093 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1738   -0.4124    0.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2604   -0.4874    1.5476 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9237   -0.1948    1.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4902    0.1854    0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3810    0.2680   -0.9010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7233   -0.0274   -0.7251 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6309    0.0473   -1.7459 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2097    0.4346   -3.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0772    0.4970   -0.0494 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5101    0.2120   -1.3793 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4282   -1.0964   -1.7815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9690    0.6894   -1.3152 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9444    1.9012   -0.6222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4560    2.9413   -1.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7284   -0.2932   -0.4485 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1080   -0.0409   -0.4377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9633   -1.0120   -0.9368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4537   -0.8065   -0.9553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4843   -2.0868   -1.3834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1145   -0.2763    0.8881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5350   -0.1812    2.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3585   -0.2350    3.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2894    0.2138    2.2555 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0052   -0.3070    2.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6576   -0.3932    0.9646 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4743   -2.0132    2.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6574   -0.2761    2.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0549   -1.1349    1.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6120   -0.7939    2.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0110    0.5735   -1.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0945    0.6265   -3.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6145   -0.3645   -3.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5865    1.3429   -2.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1119    1.5733    0.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0177    0.8498   -2.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0241   -1.2255   -2.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3826    0.7787   -2.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4005    3.8572   -0.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8319    3.0143   -2.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5251    2.7338   -1.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4993   -1.3096   -0.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9183   -1.7865   -0.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7498    0.0012   -0.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8005   -0.5756   -1.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5907   -0.0823    2.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4874    0.4676    3.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2695   -1.2884    3.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9049   -1.4043    2.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4747    0.1238    3.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2713   -1.4134    0.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 15  1  0
 15 14  1  0
 14 12  1  0
 12 13  1  0
 12 11  1  0
 11 27  1  0
 27 25  1  0
 25 24  1  0
 24 23  1  0
 23 22  2  0
 22 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 25 26  1  0
 26  5  1  0
  5  4  2  0
  4  3  1  0
  3  2  1  0
  2  1  1  0
  3  8  2  0
  8  9  1  0
  9 10  1  0
  8  7  1  0
  7  6  2  0
 17 14  1  0
  6  5  1  0
  6 11  1  0
 22 27  1  0
 16 40  1  0
 16 41  1  0
 16 42  1  0
 14 39  1  6
 12 37  1  6
 13 38  1  0
 11 36  1  1
 27 52  1  1
 24 48  1  0
 24 49  1  0
 23 47  1  0
 17 43  1  6
 20 44  1  0
 20 45  1  0
 20 46  1  0
 26 50  1  0
 26 51  1  0
  4 31  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
 10 33  1  0
 10 34  1  0
 10 35  1  0
  7 32  1  0
M  END


  Mrv1533004241503182D          

 27 30  0  0  0  0            999 V2000
    1.2340    3.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6209    3.2459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7925    2.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5771    2.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.7360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7486    1.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3509   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1340    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3509    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1794    1.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6053    2.1418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7768    2.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1637    3.5009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5614    3.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    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
  4  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
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 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
 20 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
  6 27  1  0  0  0  0
 18 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0327686

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1C(O)C2C3N(CC=C3C1OC(C)=O)CC1=CC(OC)=C(OC)C=C21

> <INCHI_IDENTIFIER>
InChI=1S/C20H25NO6/c1-10(22)27-19-12-5-6-21-9-11-7-14(24-2)15(25-3)8-13(11)16(17(12)21)18(23)20(19)26-4/h5,7-8,16-20,23H,6,9H2,1-4H3

> <INCHI_KEY>
ZXPCGTMRWVJAHT-UHFFFAOYSA-N

> <FORMULA>
C20H25NO6

> <MOLECULAR_WEIGHT>
375.421

> <EXACT_MASS>
375.168187529

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
39.80418931456994

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
15-hydroxy-4,5,14-trimethoxy-9-azatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-2,4,6,11-tetraen-13-yl acetate

> <ALOGPS_LOGP>
1.14

> <JCHEM_LOGP>
0.3890135783333337

> <ALOGPS_LOGS>
-2.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.688219729431722

> <JCHEM_PKA_STRONGEST_BASIC>
7.9734205647461645

> <JCHEM_POLAR_SURFACE_AREA>
77.46000000000001

> <JCHEM_REFRACTIVITY>
98.4513

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.03e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
15-hydroxy-4,5,14-trimethoxy-9-azatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-2,4,6,11-tetraen-13-yl acetate

> <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       2.304   7.090   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.159   6.059   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.479   4.553   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.944   4.077   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       4.088   5.107   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       3.264   2.570   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.120   1.540   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       2.120   0.000   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       0.655  -0.476   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.250   0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.655   2.016   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.335   3.522   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.130   3.998   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.450   5.504   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.306   6.535   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.915   5.980   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.453  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       8.788  -0.770   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      10.122   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       8.788   2.310   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       8.788   3.850   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   12                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   27                                                  
CONECT    7    6    8   11                                                  
CONECT    8    7    9   17                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    7   12                                                  
CONECT   12   11    3   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17    8   18                                                       
CONECT   18   17   19   27                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   23   27                                                       
CONECT   27   26    6   18                                                  
MASTER        0    0    0    0    0    0    0    0   27    0   60    0
END

View in JSmol

Synonyms

Value	Source
15-Hydroxy-4,5,14-trimethoxy-9-azatetracyclo[7.6.1.0,.0,]hexadeca-2,4,6,11-tetraen-13-yl acetic acid	Generator
15-Hydroxy-4,5,14-trimethoxy-9-azatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-2,4,6,11-tetraen-13-yl acetic acid	Generator

Chemical Formula

C₂₀H₂₅NO₆

Average Mass

375.4210 Da

Monoisotopic Mass

375.16819 Da

IUPAC Name

15-hydroxy-4,5,14-trimethoxy-9-azatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-2,4,6,11-tetraen-13-yl acetate

Traditional Name

15-hydroxy-4,5,14-trimethoxy-9-azatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-2,4,6,11-tetraen-13-yl acetate

CAS Registry Number

Not Available

SMILES

COC1C(O)C2C3N(CC=C3C1OC(C)=O)CC1=CC(OC)=C(OC)C=C21

InChI Identifier

InChI=1S/C20H25NO6/c1-10(22)27-19-12-5-6-21-9-11-7-14(24-2)15(25-3)8-13(11)16(17(12)21)18(23)20(19)26-4/h5,7-8,16-20,23H,6,9H2,1-4H3

InChI Key

ZXPCGTMRWVJAHT-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenanthridines and derivatives. These are polycyclic compounds containing a phenanthridine moiety, which is a tricyclic system with two benzene rings joined by a pyridine forming a non-linear skeleton. Hydrogenated derivatives are also included.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Benzoquinolines

Direct Parent

Phenanthridines and derivatives

Alternative Parents

Substituents

Phenanthridine
Tetrahydroisoquinoline
Indole or derivatives
Anisole
Alkyl aryl ether
Aralkylamine
Benzenoid
Cyclic alcohol
Pyrroline
Amino acid or derivatives
Carboxylic acid ester
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Carboxylic acid derivative
Dialkyl ether
Ether
Azacycle
Monocarboxylic acid or derivatives
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Alcohol
Carbonyl group
Amine
Organic oxygen compound
Organopnictogen compound
Organonitrogen compound
Organooxygen 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	1.14	ALOGPS
logP	0.39	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	13.69	ChemAxon
pKa (Strongest Basic)	7.97	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	77.46 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	98.45 m³·mol⁻¹	ChemAxon
Polarizability	39.8 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

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

85140699

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 15-hydroxy-4,5,14-trimethoxy-9-azatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-2(7),3,5,11-tetraen-13-yl acetate (NP0327686)

MOL for NP0327686 (15-hydroxy-4,5,14-trimethoxy-9-azatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-2(7),3,5,11-tetraen-13-yl acetate)

3D MOL for NP0327686 (15-hydroxy-4,5,14-trimethoxy-9-azatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-2(7),3,5,11-tetraen-13-yl acetate)

3D SDF for NP0327686 (15-hydroxy-4,5,14-trimethoxy-9-azatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-2(7),3,5,11-tetraen-13-yl acetate)

3D-SDF for NP0327686 (15-hydroxy-4,5,14-trimethoxy-9-azatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-2(7),3,5,11-tetraen-13-yl acetate)

PDB for NP0327686 (15-hydroxy-4,5,14-trimethoxy-9-azatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-2(7),3,5,11-tetraen-13-yl acetate)

3D PDB for NP0327686 (15-hydroxy-4,5,14-trimethoxy-9-azatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-2(7),3,5,11-tetraen-13-yl acetate)

SMILES for NP0327686 (15-hydroxy-4,5,14-trimethoxy-9-azatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-2(7),3,5,11-tetraen-13-yl acetate)

INCHI for NP0327686 (15-hydroxy-4,5,14-trimethoxy-9-azatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-2(7),3,5,11-tetraen-13-yl acetate)

Structure for NP0327686 (15-hydroxy-4,5,14-trimethoxy-9-azatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-2(7),3,5,11-tetraen-13-yl acetate)

3D Structure for NP0327686 (15-hydroxy-4,5,14-trimethoxy-9-azatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-2(7),3,5,11-tetraen-13-yl acetate)