NP-MRD: Showing NP-Card for 3-hydroxy-6-{3-hydroxy-4,11,12-trimethoxy-17-methyl-13-oxo-17-azatetracyclo[8.4.3.0¹,¹⁰.0²,⁷]heptadeca-2(7),3,5,11-tetraen-6-yl}-4,11,12-trimethoxy-17-methyl-17-azatetracyclo[8.4.3.0¹,¹⁰.0²,⁷]heptadeca-2,4,6,11-tetraen-13-one (NP0158014)

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Record Information

Version

2.0

Created at

2022-09-02 15:31:45 UTC

Updated at

2022-09-02 15:31:45 UTC

NP-MRD ID

NP0158014

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-hydroxy-6-{3-hydroxy-4,11,12-trimethoxy-17-methyl-13-oxo-17-azatetracyclo[8.4.3.0¹,¹⁰.0²,⁷]heptadeca-2(7),3,5,11-tetraen-6-yl}-4,11,12-trimethoxy-17-methyl-17-azatetracyclo[8.4.3.0¹,¹⁰.0²,⁷]heptadeca-2,4,6,11-tetraen-13-one

Description

3-Hydroxy-6-{3-hydroxy-4,11,12-trimethoxy-17-methyl-13-oxo-17-azatetracyclo[8.4.3.0¹,¹⁰.0²,⁷]Heptadeca-2(7),3,5,11-tetraen-6-yl}-4,11,12-trimethoxy-17-methyl-17-azatetracyclo[8.4.3.0¹,¹⁰.0²,⁷]Heptadeca-2(7),3,5,11-tetraen-13-one belongs to the class of organic compounds known as hasubanan alkaloids. These are alkaloids with a structure based on the hasubanan skeleton, a tetracyclic propellane. 3-Hydroxy-6-{3-hydroxy-4,11,12-trimethoxy-17-methyl-13-oxo-17-azatetracyclo[8.4.3.0¹,¹⁰.0²,⁷]Heptadeca-2(7),3,5,11-tetraen-6-yl}-4,11,12-trimethoxy-17-methyl-17-azatetracyclo[8.4.3.0¹,¹⁰.0²,⁷]Heptadeca-2(7),3,5,11-tetraen-13-one is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251515402D          

 52 59  0  0  0  0            999 V2000
   10.3934   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9809   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1559   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7434   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1559   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9809   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9184   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6186   -0.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2684   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4434   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0309    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7309   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0809    1.1270    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
  4  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
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
  7 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
  7 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
  3 25  1  0  0  0  0
 25 26  2  0  0  0  0
 11 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 27 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 34 43  1  0  0  0  0
 38 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  2  0  0  0  0
 38 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 47 51  1  0  0  0  0
 51 52  1  0  0  0  0
M  END

     RDKit          3D

100107  0  0  0  0  0  0  0  0999 V2000
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 41 40  1  0
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 29 75  1  0
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 29 77  1  0
 26 72  1  0
 26 73  1  0
 26 74  1  0
M  END


  Mrv1533004251515402D          

 52 59  0  0  0  0            999 V2000
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    7.3664   -0.4033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9184   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7434   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1559   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7187   -0.0177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9953   -0.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6627    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3037    0.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0809    1.1270    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
  4  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
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
  7 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
  7 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
  3 25  1  0  0  0  0
 25 26  2  0  0  0  0
 11 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 27 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 34 43  1  0  0  0  0
 38 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  2  0  0  0  0
 38 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 47 51  1  0  0  0  0
 51 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0158014

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=C2CCC34N(C)CCC3(CC(=O)C(OC)=C4OC)C2=C1O)C1=CC(OC)=C(O)C2=C1CCC13N(C)CCC21CC(=O)C(OC)=C3OC

> <INCHI_IDENTIFIER>
InChI=1S/C40H48N2O10/c1-41-15-13-37-19-25(43)33(49-5)35(51-7)39(37,41)11-9-21-23(17-27(47-3)31(45)29(21)37)24-18-28(48-4)32(46)30-22(24)10-12-40-36(52-8)34(50-6)26(44)20-38(30,40)14-16-42(40)2/h17-18,45-46H,9-16,19-20H2,1-8H3

> <INCHI_KEY>
HMZIJBJMRDVVJJ-UHFFFAOYSA-N

> <FORMULA>
C40H48N2O10

> <MOLECULAR_WEIGHT>
716.828

> <EXACT_MASS>
716.330895754

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
76.24704904950364

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxy-6-{3-hydroxy-4,11,12-trimethoxy-17-methyl-13-oxo-17-azatetracyclo[8.4.3.0¹,¹⁰.0²,⁷]heptadeca-2(7),3,5,11-tetraen-6-yl}-4,11,12-trimethoxy-17-methyl-17-azatetracyclo[8.4.3.0¹,¹⁰.0²,⁷]heptadeca-2,4,6,11-tetraen-13-one

> <ALOGPS_LOGP>
3.69

> <JCHEM_LOGP>
2.3746545133333345

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
10.121337213392088

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.442829288725104

> <JCHEM_PKA_STRONGEST_BASIC>
7.417167000595271

> <JCHEM_POLAR_SURFACE_AREA>
136.46

> <JCHEM_REFRACTIVITY>
197.92319999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-6-{3-hydroxy-4,11,12-trimethoxy-17-methyl-13-oxo-17-azatetracyclo[8.4.3.0¹,¹⁰.0²,⁷]heptadeca-2(7),3,5,11-tetraen-6-yl}-4,11,12-trimethoxy-17-methyl-17-azatetracyclo[8.4.3.0¹,¹⁰.0²,⁷]heptadeca-2,4,6,11-tetraen-13-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0      19.401  -4.565   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      18.631  -3.231   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      17.091  -3.231   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.321  -1.897   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      17.091  -0.564   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      18.631  -0.564   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.781  -1.897   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.221  -0.507   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.471  -0.564   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.701  -1.897   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.161  -1.897   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.391  -3.231   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.161  -4.565   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       9.391  -5.898   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      10.161  -7.232   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.701  -4.565   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      12.471  -5.898   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      12.527  -3.441   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.011  -3.231   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.505  -2.911   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.344  -1.379   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      13.751  -0.753   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      14.071   0.753   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.781  -4.565   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.321  -4.565   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      17.091  -5.898   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       9.391  -0.564   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.161   0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.391   2.104   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      10.161   3.437   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       9.391   4.771   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.851   2.104   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       7.081   3.437   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       7.081   0.770   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.851  -0.564   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.081  -1.897   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.541  -1.897   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.771  -0.564   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0       3.208  -0.033   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0       1.858  -0.870   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.104   1.288   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.300   1.858   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.541   0.770   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.771   2.104   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.231   2.104   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       2.461   3.437   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       2.461   0.770   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       3.231  -0.564   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       2.461  -1.897   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       3.231  -3.231   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       0.921   0.770   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       0.151   2.104   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   25                                                  
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5                                                            
CONECT    7    4    8   19   22                                             
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   18                                                  
CONECT   11   10   12   27                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   13   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   10   19                                                  
CONECT   19   18    7   20   24                                             
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21    7   23                                                  
CONECT   23   22                                                            
CONECT   24   19   25                                                       
CONECT   25   24    3   26                                                  
CONECT   26   25                                                            
CONECT   27   11   28   35                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   32                                                  
CONECT   30   29   31                                                       
CONECT   31   30                                                            
CONECT   32   29   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   43                                                  
CONECT   35   34   27   36                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   43   48                                             
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   34   38   44                                             
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   51                                                  
CONECT   48   47   38   49                                                  
CONECT   49   48   50                                                       
CONECT   50   49                                                            
CONECT   51   47   52                                                       
CONECT   52   51                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  118    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₄₈N₂O₁₀

Average Mass

716.8280 Da

Monoisotopic Mass

716.33090 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC(=C2CCC34N(C)CCC3(CC(=O)C(OC)=C4OC)C2=C1O)C1=CC(OC)=C(O)C2=C1CCC13N(C)CCC21CC(=O)C(OC)=C3OC

InChI Identifier

InChI=1S/C40H48N2O10/c1-41-15-13-37-19-25(43)33(49-5)35(51-7)39(37,41)11-9-21-23(17-27(47-3)31(45)29(21)37)24-18-28(48-4)32(46)30-22(24)10-12-40-36(52-8)34(50-6)26(44)20-38(30,40)14-16-42(40)2/h17-18,45-46H,9-16,19-20H2,1-8H3

InChI Key

HMZIJBJMRDVVJJ-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 hasubanan alkaloids. These are alkaloids with a structure based on the hasubanan skeleton, a tetracyclic propellane.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Hasubanan alkaloids

Sub Class

Not Available

Direct Parent

Hasubanan alkaloids

Alternative Parents

Substituents

Hasubanan skeleton
Biphenol
Phenanthrene
Tetralin
Indole or derivatives
Anisole
Cyclohexenone
Aralkylamine
Alkyl aryl ether
N-alkylpyrrolidine
Benzenoid
Pyrrolidine
Vinylogous ester
Tertiary aliphatic amine
Tertiary amine
Cyclic ketone
Ketone
Organoheterocyclic compound
Ether
Azacycle
Organic oxide
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Organopnictogen compound
Carbonyl group
Organic nitrogen compound
Hydrocarbon derivative
Amine
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	3.69	ALOGPS
logP	2.37	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	9.44	ChemAxon
pKa (Strongest Basic)	7.42	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	136.46 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	197.92 m³·mol⁻¹	ChemAxon
Polarizability	76.25 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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 3-hydroxy-6-{3-hydroxy-4,11,12-trimethoxy-17-methyl-13-oxo-17-azatetracyclo[8.4.3.0¹,¹⁰.0²,⁷]heptadeca-2(7),3,5,11-tetraen-6-yl}-4,11,12-trimethoxy-17-methyl-17-azatetracyclo[8.4.3.0¹,¹⁰.0²,⁷]heptadeca-2,4,6,11-tetraen-13-one (NP0158014)

MOL for NP0158014 (3-hydroxy-6-{3-hydroxy-4,11,12-trimethoxy-17-methyl-13-oxo-17-azatetracyclo[8.4.3.0¹,¹⁰.0²,⁷]heptadeca-2(7),3,5,11-tetraen-6-yl}-4,11,12-trimethoxy-17-methyl-17-azatetracyclo[8.4.3.0¹,¹⁰.0²,⁷]heptadeca-2,4,6,11-tetraen-13-one)

3D MOL for NP0158014 (3-hydroxy-6-{3-hydroxy-4,11,12-trimethoxy-17-methyl-13-oxo-17-azatetracyclo[8.4.3.0¹,¹⁰.0²,⁷]heptadeca-2(7),3,5,11-tetraen-6-yl}-4,11,12-trimethoxy-17-methyl-17-azatetracyclo[8.4.3.0¹,¹⁰.0²,⁷]heptadeca-2,4,6,11-tetraen-13-one)

3D SDF for NP0158014 (3-hydroxy-6-{3-hydroxy-4,11,12-trimethoxy-17-methyl-13-oxo-17-azatetracyclo[8.4.3.0¹,¹⁰.0²,⁷]heptadeca-2(7),3,5,11-tetraen-6-yl}-4,11,12-trimethoxy-17-methyl-17-azatetracyclo[8.4.3.0¹,¹⁰.0²,⁷]heptadeca-2,4,6,11-tetraen-13-one)

3D-SDF for NP0158014 (3-hydroxy-6-{3-hydroxy-4,11,12-trimethoxy-17-methyl-13-oxo-17-azatetracyclo[8.4.3.0¹,¹⁰.0²,⁷]heptadeca-2(7),3,5,11-tetraen-6-yl}-4,11,12-trimethoxy-17-methyl-17-azatetracyclo[8.4.3.0¹,¹⁰.0²,⁷]heptadeca-2,4,6,11-tetraen-13-one)

PDB for NP0158014 (3-hydroxy-6-{3-hydroxy-4,11,12-trimethoxy-17-methyl-13-oxo-17-azatetracyclo[8.4.3.0¹,¹⁰.0²,⁷]heptadeca-2(7),3,5,11-tetraen-6-yl}-4,11,12-trimethoxy-17-methyl-17-azatetracyclo[8.4.3.0¹,¹⁰.0²,⁷]heptadeca-2,4,6,11-tetraen-13-one)

3D PDB for NP0158014 (3-hydroxy-6-{3-hydroxy-4,11,12-trimethoxy-17-methyl-13-oxo-17-azatetracyclo[8.4.3.0¹,¹⁰.0²,⁷]heptadeca-2(7),3,5,11-tetraen-6-yl}-4,11,12-trimethoxy-17-methyl-17-azatetracyclo[8.4.3.0¹,¹⁰.0²,⁷]heptadeca-2,4,6,11-tetraen-13-one)

SMILES for NP0158014 (3-hydroxy-6-{3-hydroxy-4,11,12-trimethoxy-17-methyl-13-oxo-17-azatetracyclo[8.4.3.0¹,¹⁰.0²,⁷]heptadeca-2(7),3,5,11-tetraen-6-yl}-4,11,12-trimethoxy-17-methyl-17-azatetracyclo[8.4.3.0¹,¹⁰.0²,⁷]heptadeca-2,4,6,11-tetraen-13-one)

INCHI for NP0158014 (3-hydroxy-6-{3-hydroxy-4,11,12-trimethoxy-17-methyl-13-oxo-17-azatetracyclo[8.4.3.0¹,¹⁰.0²,⁷]heptadeca-2(7),3,5,11-tetraen-6-yl}-4,11,12-trimethoxy-17-methyl-17-azatetracyclo[8.4.3.0¹,¹⁰.0²,⁷]heptadeca-2,4,6,11-tetraen-13-one)

Structure for NP0158014 (3-hydroxy-6-{3-hydroxy-4,11,12-trimethoxy-17-methyl-13-oxo-17-azatetracyclo[8.4.3.0¹,¹⁰.0²,⁷]heptadeca-2(7),3,5,11-tetraen-6-yl}-4,11,12-trimethoxy-17-methyl-17-azatetracyclo[8.4.3.0¹,¹⁰.0²,⁷]heptadeca-2,4,6,11-tetraen-13-one)

3D Structure for NP0158014 (3-hydroxy-6-{3-hydroxy-4,11,12-trimethoxy-17-methyl-13-oxo-17-azatetracyclo[8.4.3.0¹,¹⁰.0²,⁷]heptadeca-2(7),3,5,11-tetraen-6-yl}-4,11,12-trimethoxy-17-methyl-17-azatetracyclo[8.4.3.0¹,¹⁰.0²,⁷]heptadeca-2,4,6,11-tetraen-13-one)