NP-MRD: Showing NP-Card for (20r)-4,5,10-trimethoxy-16-azapentacyclo[12.7.0.0²,⁷.0⁸,¹³.0¹⁶,²⁰]henicosa-1(14),2(7),3,5,8(13),9,11-heptaen-16-ium-16-olate (NP0201514)

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Record Information

Version

2.0

Created at

2022-09-04 20:34:22 UTC

Updated at

2022-09-04 20:34:23 UTC

NP-MRD ID

NP0201514

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(20r)-4,5,10-trimethoxy-16-azapentacyclo[12.7.0.0²,⁷.0⁸,¹³.0¹⁶,²⁰]henicosa-1(14),2(7),3,5,8(13),9,11-heptaen-16-ium-16-olate

Description

CHEMBL517988 belongs to the class of organic compounds known as phenanthroindolizidines. These are aromatic polycyclic compounds containing the phenanthroindolizidine skeleton, which is structurally characterized by an indolizidine and a phenanthrene, where the indolizidine is fused to the second benzene ring of a phenanthrene. (20r)-4,5,10-trimethoxy-16-azapentacyclo[12.7.0.0²,⁷.0⁸,¹³.0¹⁶,²⁰]henicosa-1(14),2(7),3,5,8(13),9,11-heptaen-16-ium-16-olate is found in Ficus septica. Based on a literature review very few articles have been published on CHEMBL517988.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042222342D          

 28 32  0  0  1  0            999 V2000
    5.6202   -4.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399   -3.4634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5278   -3.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9960   -3.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1838   -3.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9035   -3.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0914   -2.8825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8111   -2.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3429   -1.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0626   -0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5945   -0.0692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3142    0.7067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5021    0.8519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4066   -0.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9384    0.4162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7505    0.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6869   -0.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1551   -1.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4354   -2.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2475   -2.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9990   -1.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4672   -2.5921    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3574   -2.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5867   -3.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962   -3.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475   -3.3680    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.9451   -4.1690    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.5596   -3.5132    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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
  6 19  1  0  0  0  0
 19 20  2  0  0  0  0
  3 20  1  0  0  0  0
  8 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
  7 28  1  0  0  0  0
M  CHG  2  26   1  27  -1
M  END

     RDKit          3D

 53 57  0  0  0  0  0  0  0  0999 V2000
    4.5620   -3.7720    0.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -4.3226    0.2032 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1699   -3.5110    0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8963   -4.0168   -0.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2067   -3.1873   -0.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0186   -1.8077   -0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1286   -0.9855   -0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9053    0.3791   -0.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3570    0.9283   -0.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5528    2.2941   -0.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8046    2.8509   -0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9113    4.2251   -0.0181 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7539    5.0153   -0.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9086    2.0225    0.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1588    2.5992    0.2151 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3296    1.8220    0.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7076    0.6458    0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4635    0.0651   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2740   -1.3067   -0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -2.1264    0.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0985    1.2254   -0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2061    0.4960    0.3844 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4808    1.2520    0.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5176    0.2611   -0.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7623   -1.0729    0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4750   -0.6726   -0.4347 N   0  0  1  0  0  4  0  0  0  0  0  0
   -3.6252   -0.2767   -1.7326 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.4514   -1.6426   -0.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6278   -3.0388    1.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8108   -3.1772   -0.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3459   -4.5099    0.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7222   -5.0769   -0.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2030   -3.5969   -0.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2898    2.9468   -0.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9419    6.0863   -0.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0245    4.7501    0.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1884    4.7853   -1.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3891    1.4763    1.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2136    2.4819    0.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3529    0.9694   -0.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5869    0.0615    0.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3738   -1.7673    0.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0412    2.2651   -0.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3999    1.1806   -1.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8394    0.1545    1.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4878    2.1917   -0.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7332    1.4266    1.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6432    0.4662   -1.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4386    0.2618    0.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2441   -1.8265   -0.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7726   -1.3459    1.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6464   -2.3418    0.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4558   -2.2041   -1.3626 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  7  1  0
  7  8  2  0
  8 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  6
 26 28  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  2  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20  3  1  0
 19  6  1  0
 28  7  1  0
 18  9  1  0
 26 22  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  5 33  1  0
 21 43  1  0
 21 44  1  0
 22 45  1  1
 23 46  1  0
 23 47  1  0
 24 48  1  0
 24 49  1  0
 25 50  1  0
 25 51  1  0
 28 52  1  0
 28 53  1  0
 10 34  1  0
 13 35  1  0
 13 36  1  0
 13 37  1  0
 16 38  1  0
 16 39  1  0
 16 40  1  0
 17 41  1  0
 20 42  1  0
M  CHG  2  26   1  27  -1
M  END


  Mrv1652309042222342D          

 28 32  0  0  1  0            999 V2000
    5.6202   -4.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399   -3.4634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5278   -3.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9960   -3.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1838   -3.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9035   -3.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0914   -2.8825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8111   -2.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3429   -1.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0626   -0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5945   -0.0692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3142    0.7067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5021    0.8519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4066   -0.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9384    0.4162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7505    0.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6869   -0.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1551   -1.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4354   -2.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2475   -2.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9990   -1.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4672   -2.5921    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3574   -2.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5867   -3.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962   -3.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475   -3.3680    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.9451   -4.1690    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.5596   -3.5132    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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
  6 19  1  0  0  0  0
 19 20  2  0  0  0  0
  3 20  1  0  0  0  0
  8 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
  7 28  1  0  0  0  0
M  CHG  2  26   1  27  -1
M  END
> <DATABASE_ID>
NP0201514

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C2C3=C(C[C@H]4CCC[N+]4([O-])C3)C3=CC(OC)=C(OC)C=C3C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H25NO4/c1-26-15-6-7-16-18(10-15)20-12-23(28-3)22(27-2)11-19(20)17-9-14-5-4-8-24(14,25)13-21(16)17/h6-7,10-12,14H,4-5,8-9,13H2,1-3H3/t14-,24?/m1/s1

> <INCHI_KEY>
MUSNTDDWXDJEFG-GMBBYQRISA-N

> <FORMULA>
C23H25NO4

> <MOLECULAR_WEIGHT>
379.456

> <EXACT_MASS>
379.178358289

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
42.64550218145932

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(20R)-4,5,10-trimethoxy-16-azapentacyclo[12.7.0.0^{2,7}.0^{8,13}.0^{16,20}]henicosa-1(14),2,4,6,8,10,12-heptaen-16-ium-16-olate

> <JCHEM_LOGP>
2.801660159

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.08468544861389

> <JCHEM_PKA_STRONGEST_BASIC>
3.4589896272387666

> <JCHEM_POLAR_SURFACE_AREA>
50.75

> <JCHEM_REFRACTIVITY>
109.45639999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(20R)-4,5,10-trimethoxy-16-azapentacyclo[12.7.0.0^{2,7}.0^{8,13}.0^{16,20}]henicosa-1(14),2,4,6,8,10,12-heptaen-16-ium-16-olate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0      10.491  -7.913   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       9.968  -6.465   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       8.452  -6.194   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.459  -7.371   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.943  -7.100   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.420  -5.652   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.904  -5.381   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.381  -3.932   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.374  -2.755   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.850  -1.307   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.843  -0.129   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.320   1.319   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.804   1.590   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.359  -0.400   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       7.352   0.777   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       8.868   0.506   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.882  -1.849   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.889  -3.026   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.413  -4.474   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.929  -4.746   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.865  -3.661   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.872  -4.839   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.667  -4.889   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.095  -6.368   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.179  -7.232   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0       1.395  -6.287   0.000  0.00  0.00           N+1
HETATM   27  O   UNK     0       1.764  -7.782   0.000  0.00  0.00           O-1
HETATM   28  C   UNK     0       2.911  -6.558   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   20                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   19                                                  
CONECT    7    6    8   28                                                  
CONECT    8    7    9   21                                                  
CONECT    9    8   10   18                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   14   18                                                       
CONECT   18   17    9   19                                                  
CONECT   19   18    6   20                                                  
CONECT   20   19    3                                                       
CONECT   21    8   22                                                       
CONECT   22   21   23   26                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   22   27   28                                             
CONECT   27   26                                                            
CONECT   28   26    7                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   64    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₂₅NO₄

Average Mass

379.4560 Da

Monoisotopic Mass

379.17836 Da

IUPAC Name

(20R)-4,5,10-trimethoxy-16-azapentacyclo[12.7.0.0^{2,7}.0^{8,13}.0^{16,20}]henicosa-1(14),2,4,6,8,10,12-heptaen-16-ium-16-olate

Traditional Name

(20R)-4,5,10-trimethoxy-16-azapentacyclo[12.7.0.0^{2,7}.0^{8,13}.0^{16,20}]henicosa-1(14),2,4,6,8,10,12-heptaen-16-ium-16-olate

CAS Registry Number

Not Available

SMILES

COC1=CC=C2C3=C(C[C@H]4CCC[N+]4([O-])C3)C3=CC(OC)=C(OC)C=C3C2=C1

InChI Identifier

InChI=1S/C23H25NO4/c1-26-15-6-7-16-18(10-15)20-12-23(28-3)22(27-2)11-19(20)17-9-14-5-4-8-24(14,25)13-21(16)17/h6-7,10-12,14H,4-5,8-9,13H2,1-3H3/t14-,24?/m1/s1

InChI Key

MUSNTDDWXDJEFG-GMBBYQRISA-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
Ficus septica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenanthroindolizidines. These are aromatic polycyclic compounds containing the phenanthroindolizidine skeleton, which is structurally characterized by an indolizidine and a phenanthrene, where the indolizidine is fused to the second benzene ring of a phenanthrene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenanthrenes and derivatives

Sub Class

Phenanthroindolizidines

Direct Parent

Phenanthroindolizidines

Alternative Parents

Substituents

Phenanthroindolizidine
Naphthalene
Tetrahydroisoquinoline
Indolizidine
Anisole
Phenol ether
Alkyl aryl ether
N-alkylpyrrolidine
Trialkyl amine oxide
Pyrrolidine
Azacycle
Ether
Organoheterocyclic compound
N-oxide
Trisubstituted n-oxide
Organooxygen compound
Organonitrogen compound
Organic salt
Organic oxygen compound
Organic nitrogen compound
Organic oxide
Organic zwitterion
Hydrocarbon derivative
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	2.8	ChemAxon
pKa (Strongest Acidic)	18.08	ChemAxon
pKa (Strongest Basic)	3.46	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	50.75 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	109.46 m³·mol⁻¹	ChemAxon
Polarizability	42.65 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8515129

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10339670

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (20r)-4,5,10-trimethoxy-16-azapentacyclo[12.7.0.0²,⁷.0⁸,¹³.0¹⁶,²⁰]henicosa-1(14),2(7),3,5,8(13),9,11-heptaen-16-ium-16-olate (NP0201514)

MOL for NP0201514 ((20r)-4,5,10-trimethoxy-16-azapentacyclo[12.7.0.0²,⁷.0⁸,¹³.0¹⁶,²⁰]henicosa-1(14),2(7),3,5,8(13),9,11-heptaen-16-ium-16-olate)

3D MOL for NP0201514 ((20r)-4,5,10-trimethoxy-16-azapentacyclo[12.7.0.0²,⁷.0⁸,¹³.0¹⁶,²⁰]henicosa-1(14),2(7),3,5,8(13),9,11-heptaen-16-ium-16-olate)

3D SDF for NP0201514 ((20r)-4,5,10-trimethoxy-16-azapentacyclo[12.7.0.0²,⁷.0⁸,¹³.0¹⁶,²⁰]henicosa-1(14),2(7),3,5,8(13),9,11-heptaen-16-ium-16-olate)

3D-SDF for NP0201514 ((20r)-4,5,10-trimethoxy-16-azapentacyclo[12.7.0.0²,⁷.0⁸,¹³.0¹⁶,²⁰]henicosa-1(14),2(7),3,5,8(13),9,11-heptaen-16-ium-16-olate)

PDB for NP0201514 ((20r)-4,5,10-trimethoxy-16-azapentacyclo[12.7.0.0²,⁷.0⁸,¹³.0¹⁶,²⁰]henicosa-1(14),2(7),3,5,8(13),9,11-heptaen-16-ium-16-olate)

3D PDB for NP0201514 ((20r)-4,5,10-trimethoxy-16-azapentacyclo[12.7.0.0²,⁷.0⁸,¹³.0¹⁶,²⁰]henicosa-1(14),2(7),3,5,8(13),9,11-heptaen-16-ium-16-olate)

SMILES for NP0201514 ((20r)-4,5,10-trimethoxy-16-azapentacyclo[12.7.0.0²,⁷.0⁸,¹³.0¹⁶,²⁰]henicosa-1(14),2(7),3,5,8(13),9,11-heptaen-16-ium-16-olate)

INCHI for NP0201514 ((20r)-4,5,10-trimethoxy-16-azapentacyclo[12.7.0.0²,⁷.0⁸,¹³.0¹⁶,²⁰]henicosa-1(14),2(7),3,5,8(13),9,11-heptaen-16-ium-16-olate)

Structure for NP0201514 ((20r)-4,5,10-trimethoxy-16-azapentacyclo[12.7.0.0²,⁷.0⁸,¹³.0¹⁶,²⁰]henicosa-1(14),2(7),3,5,8(13),9,11-heptaen-16-ium-16-olate)

3D Structure for NP0201514 ((20r)-4,5,10-trimethoxy-16-azapentacyclo[12.7.0.0²,⁷.0⁸,¹³.0¹⁶,²⁰]henicosa-1(14),2(7),3,5,8(13),9,11-heptaen-16-ium-16-olate)