NP-MRD: Showing NP-Card for Merenderine N-oxide (NP0070106)

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Record Information

Version

2.0

Created at

2022-04-28 15:22:46 UTC

Updated at

2022-04-28 15:22:46 UTC

NP-MRD ID

NP0070106

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Merenderine N-oxide

Description

(6AR)-4,5,6,6a,7,8-Hexahydro-1,10-dihydroxy-2,11,12-trimethoxy-6-methylbenzo[6,7]cyclohept[1,2,3-ij]isoquinoline 6-oxide belongs to the class of organic compounds known as homoaporphines. These are alkaloids derived from phenethylisoquinoline precursors by direct intramolecular oxidative coupling. They incorporate a nucleus A and are always pentaoxygenated at C- 1, -2, - 10, - 11, and - 12. The nitrogen function in ring B is usually N-methylated, but it may also be secondary. Merenderine N-oxide is found in Merendera raddeana. Based on a literature review very few articles have been published on (6aR)-4,5,6,6a,7,8-Hexahydro-1,10-dihydroxy-2,11,12-trimethoxy-6-methylbenzo[6,7]cyclohept[1,2,3-ij]isoquinoline 6-oxide.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282217222D          

 28 31  0  0  1  0            999 V2000
    3.7112   -1.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8651   -0.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3273    0.3408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5029    0.3104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0126   -0.3530    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2256   -1.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9815   -1.4805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0734   -2.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4093   -2.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6533   -2.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5615   -1.6395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8055   -1.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7137   -0.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3778    0.0002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7263    0.7480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9371    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5011   -3.6097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8370   -4.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8293   -2.6307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6440   -0.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2689   -0.5515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1150   -1.3620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3362   -1.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1822   -2.4445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8072   -2.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7400   -1.9006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5189   -1.6286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0478   -0.2795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  5  6  1  1  0  0  0
  6  7  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
  8 19  1  0  0  0  0
  2 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
  1 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 21 28  1  0  0  0  0
M  END

     RDKit          3D

 53 56  0  0  0  0  0  0  0  0999 V2000
    0.0887    4.9314   -1.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6951    3.6543   -1.7124 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0785    2.5834   -1.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1800    2.7198   -0.5417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7881    1.6392    0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1717    0.4082    0.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1177    0.3379   -0.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7508    1.3768   -1.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9772    1.2136   -1.6361 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9999   -0.8280   -0.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6069   -2.1463   -0.6416 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5204   -3.1330   -0.6613 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8598   -2.8035   -0.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8339   -3.7883   -0.4196 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2246   -1.4809   -0.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792   -1.2432    0.1124 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0379   -1.3315    1.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2851   -0.4648   -0.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6105    0.8175    0.1795 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6500    1.3973    1.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8478   -2.5371   -0.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4601   -2.0693    0.5755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0054   -0.7017    0.6693 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2819   -0.5784   -0.0267 N   0  0  2  0  0  4  0  0  0  0  0  0
   -4.1125   -1.7169    0.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1371   -0.5828   -1.3596 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.9751    0.6037    0.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1172    1.7561    0.7166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9832    4.8281   -2.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2239    5.4327   -0.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5612    5.5558   -2.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7266    3.6576   -0.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4902    1.9197   -2.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2266   -4.1723   -0.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823   -4.7370   -0.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6246   -2.2420    1.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6192   -0.3994    1.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1788   -1.3350    2.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8413    0.6518    2.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6296    1.7930    1.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3317    2.2673    1.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3368   -2.2046   -1.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8507   -3.6421   -0.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6854   -2.1941    1.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2582   -2.7804    0.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2173   -0.4959    1.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1841   -1.3957    0.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9094   -2.5743   -0.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0218   -1.9430    1.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6564    0.4214    1.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7031    0.9488   -0.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5941    2.6971    0.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0218    1.9091    1.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  8  2  0
  8  9  1  0
  8  7  1  0
  7  6  2  0
  6 23  1  0
 23 22  1  0
 22 21  1  0
 21 11  1  0
 11 10  2  0
 10 18  1  0
 18 19  1  0
 19 20  1  0
 18 15  2  0
 15 16  1  0
 16 17  1  0
 15 13  1  0
 13 14  1  0
 13 12  2  0
 23 24  1  0
 24 25  1  0
 24 26  1  6
 24 27  1  0
 27 28  1  0
 28  5  1  0
  5  4  2  0
  4  3  1  0
 10  7  1  0
  5  6  1  0
 12 11  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  9 33  1  0
 23 46  1  1
 22 44  1  0
 22 45  1  0
 21 42  1  0
 21 43  1  0
 20 39  1  0
 20 40  1  0
 20 41  1  0
 17 36  1  0
 17 37  1  0
 17 38  1  0
 14 35  1  0
 12 34  1  0
 25 47  1  0
 25 48  1  0
 25 49  1  0
 27 50  1  0
 27 51  1  0
 28 52  1  0
 28 53  1  0
  4 32  1  0
M  CHG  2  24   1  26  -1
M  END


  Mrv1652304282217222D          

 28 31  0  0  1  0            999 V2000
    3.7112   -1.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8651   -0.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3273    0.3408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5029    0.3104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0126   -0.3530    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2256   -1.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9815   -1.4805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0734   -2.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4093   -2.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6533   -2.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5615   -1.6395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8055   -1.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7137   -0.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3778    0.0002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7263    0.7480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9371    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5011   -3.6097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8370   -4.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8293   -2.6307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6440   -0.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2689   -0.5515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1150   -1.3620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3362   -1.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1822   -2.4445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8072   -2.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7400   -1.9006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5189   -1.6286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0478   -0.2795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  5  6  1  1  0  0  0
  6  7  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
  8 19  1  0  0  0  0
  2 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
  1 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 21 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0070106

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(O)C2=C3[C@H](CCC4=C2C(OC)=C(OC)C(O)=C4)N(C)(=O)CCC3=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H25NO6/c1-22(25)8-7-12-10-15(26-2)19(24)18-16(12)13(22)6-5-11-9-14(23)20(27-3)21(28-4)17(11)18/h9-10,13,23-24H,5-8H2,1-4H3/t13-,22?/m0/s1

> <INCHI_KEY>
JRRPFKBGNPDILH-JHAYDQECSA-N

> <FORMULA>
C21H25NO6

> <MOLECULAR_WEIGHT>
387.432

> <EXACT_MASS>
387.168187529

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
40.544293037326256

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(10S)-5,17-dihydroxy-3,4,16-trimethoxy-11-methyl-11lambda5-azatetracyclo[8.7.1.0^{2,7}.0^{14,18}]octadeca-1(18),2(7),3,5,14,16-hexaen-11-one

> <ALOGPS_LOGP>
1.68

> <JCHEM_LOGP>
1.9414610689999994

> <ALOGPS_LOGS>
-4.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.136429669550775

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.237358706313731

> <JCHEM_PKA_STRONGEST_BASIC>
2.0052392553922185

> <JCHEM_POLAR_SURFACE_AREA>
95.03000000000002

> <JCHEM_REFRACTIVITY>
106.02359999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.54e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(10S)-5,17-dihydroxy-3,4,16-trimethoxy-11-methyl-11lambda5-azatetracyclo[8.7.1.0^{2,7}.0^{14,18}]octadeca-1(18),2(7),3,5,14,16-hexaen-11-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       6.928  -2.045   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.215  -0.532   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.211   0.636   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.672   0.579   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.757  -0.659   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.154  -2.147   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.566  -2.764   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.737  -4.294   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.497  -5.208   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.086  -4.591   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.915  -3.060   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.504  -2.444   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.332  -0.913   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       2.572   0.000   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0       3.223   1.396   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.749   1.302   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.669  -6.738   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.429  -7.652   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       7.148  -4.911   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       8.669  -0.024   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.835  -1.029   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.548  -2.542   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.094  -3.050   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       7.807  -4.563   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       8.973  -5.568   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      10.715  -3.548   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      12.169  -3.040   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      11.289  -0.522   0.000  0.00  0.00           O+0
CONECT    1    2    7   23                                                  
CONECT    2    1    3   20                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   14                                                  
CONECT    6    5    7   11                                                  
CONECT    7    6    1    8                                                  
CONECT    8    7    9   19                                                  
CONECT    9    8   10   17                                                  
CONECT   10    9   11                                                       
CONECT   11   10    6   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    5   15   16                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17    9   18                                                       
CONECT   18   17                                                            
CONECT   19    8                                                            
CONECT   20    2   21                                                       
CONECT   21   20   22   28                                                  
CONECT   22   21   23   26                                                  
CONECT   23   22    1   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   22   27                                                       
CONECT   27   26                                                            
CONECT   28   21                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₅NO₆

Average Mass

387.4320 Da

Monoisotopic Mass

387.16819 Da

IUPAC Name

(10S)-5,17-dihydroxy-3,4,16-trimethoxy-11-methyl-11lambda5-azatetracyclo[8.7.1.0^{2,7}.0^{14,18}]octadeca-1(18),2(7),3,5,14,16-hexaen-11-one

Traditional Name

(10S)-5,17-dihydroxy-3,4,16-trimethoxy-11-methyl-11lambda5-azatetracyclo[8.7.1.0^{2,7}.0^{14,18}]octadeca-1(18),2(7),3,5,14,16-hexaen-11-one

CAS Registry Number

Not Available

SMILES

COC1=C(O)C2=C3[C@H](CCC4=C2C(OC)=C(OC)C(O)=C4)N(C)(=O)CCC3=C1

InChI Identifier

InChI=1S/C21H25NO6/c1-22(25)8-7-12-10-15(26-2)19(24)18-16(12)13(22)6-5-11-9-14(23)20(27-3)21(28-4)17(11)18/h9-10,13,23-24H,5-8H2,1-4H3/t13-,22?/m0/s1

InChI Key

JRRPFKBGNPDILH-JHAYDQECSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Merendera raddeana	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as homoaporphines. These are alkaloids derived from phenethylisoquinoline precursors by direct intramolecular oxidative coupling. They incorporate a nucleus A and are always pentaoxygenated at C- 1, -2, - 10, - 11, and - 12. The nitrogen function in ring B is usually N-methylated, but it may also be secondary.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Homoaporphines

Sub Class

Not Available

Direct Parent

Homoaporphines

Alternative Parents

Substituents

Homoaporphine
Tetrahydroisoquinoline
Anisole
Phenol ether
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Trialkyl amine oxide
N-oxide
Ether
Azacycle
Organoheterocyclic compound
Trisubstituted n-oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Organic zwitterion
Organic salt
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	1.68	ALOGPS
logP	1.94	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	9.24	ChemAxon
pKa (Strongest Basic)	2.01	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	95.03 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	106.02 m³·mol⁻¹	ChemAxon
Polarizability	40.54 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

101600429

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Merenderine N-oxide (NP0070106)

MOL for NP0070106 (Merenderine N-oxide)

3D MOL for NP0070106 (Merenderine N-oxide)

3D SDF for NP0070106 (Merenderine N-oxide)

3D-SDF for NP0070106 (Merenderine N-oxide)

PDB for NP0070106 (Merenderine N-oxide)

3D PDB for NP0070106 (Merenderine N-oxide)

SMILES for NP0070106 (Merenderine N-oxide)

INCHI for NP0070106 (Merenderine N-oxide)

Structure for NP0070106 (Merenderine N-oxide)

3D Structure for NP0070106 (Merenderine N-oxide)