NP-MRD: Showing NP-Card for neferine (NP0030607)

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Record Information

Version

2.0

Created at

2021-06-19 21:55:08 UTC

Updated at

2021-06-29 23:58:41 UTC

NP-MRD ID

NP0030607

Secondary Accession Numbers

None

Natural Product Identification

Common Name

neferine

Provided By

JEOL Database JEOL Logo

Description

Neferine belongs to the class of organic compounds known as benzylisoquinolines. These are organic compounds containing an isoquinoline to which a benzyl group is attached. neferine is found in Nelumbo nucifera and Plumula nelumbinis. neferine was first documented in 2021 (PMID: 34128252). Based on a literature review a small amount of articles have been published on Neferine (PMID: 34061377) (PMID: 34046147) (PMID: 33982791) (PMID: 33964997).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192123553D          

 90 95  0  0  0  0            999 V2000
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M  END

     RDKit          3D

 90 95  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306192123553D          

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M  END
> <DATABASE_ID>
NP0030607

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(OC2=C(OC([H])([H])[H])C([H])=C3C(=C2[H])[C@]([H])(N(C([H])([H])[H])C([H])([H])C3([H])[H])C([H])([H])C2=C([H])C([H])=C(OC([H])([H])[H])C([H])=C2[H])C([H])=C(C([H])=C1[H])C([H])([H])[C@@]1([H])N(C([H])([H])[H])C([H])([H])C([H])([H])C2=C1C([H])=C(OC([H])([H])[H])C(OC([H])([H])[H])=C2[H]

> <INCHI_IDENTIFIER>
InChI=1S/C38H44N2O6/c1-39-15-14-27-21-36(44-5)38(23-30(27)31(39)17-24-7-10-28(42-3)11-8-24)46-34-19-25(9-12-33(34)41)18-32-29-22-37(45-6)35(43-4)20-26(29)13-16-40(32)2/h7-12,19-23,31-32,41H,13-18H2,1-6H3/t31-,32-/m1/s1

> <INCHI_KEY>
MIBATSHDJRIUJK-ROJLCIKYSA-N

> <FORMULA>
C38H44N2O6

> <MOLECULAR_WEIGHT>
624.778

> <EXACT_MASS>
624.319937145

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
69.05277971306522

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{[(1R)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}-2-{[(1R)-6-methoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}phenol

> <ALOGPS_LOGP>
5.94

> <JCHEM_LOGP>
6.035528739479386

> <ALOGPS_LOGS>
-5.41

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.894234742542013

> <JCHEM_PKA_STRONGEST_BASIC>
8.295757132443692

> <JCHEM_POLAR_SURFACE_AREA>
72.86

> <JCHEM_REFRACTIVITY>
181.91269999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.45e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl}-2-{[(1R)-6-methoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy}phenol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 90 95  0  0  0  0  0  0  0  0999 V2000
    3.0568    0.2171   -5.6569 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2889    1.5604   -5.2521 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3896    2.1037   -4.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2256    1.4944   -3.9117 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3901    2.1671   -3.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7028    3.4592   -2.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2241    4.1913   -1.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3723    4.5206   -0.2209 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5212    3.2462    0.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6377    2.4128    0.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7572    1.2304    1.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9082    0.4907    1.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7330   -0.7583    0.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0763   -0.9438   -0.7738 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9268   -2.2350   -1.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1556   -2.4545   -2.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3646   -2.1123   -2.5089 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1244   -3.1189   -1.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0798   -3.0191   -0.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7140   -3.9699    0.5501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6320   -3.8076    1.9120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5719   -4.6140    2.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4573   -5.0128   -0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0682   -5.8696    0.8613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8947   -6.8861    0.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5249   -5.1023   -1.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8611   -4.1680   -2.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0321   -4.2508   -3.7247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0999   -3.3130   -4.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9067   -1.9884   -3.8912 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1362   -1.1938   -3.9207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4916   -3.3245   -0.6194 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1776   -3.1325    0.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2878   -1.8531    1.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9256   -1.7013    2.3068 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7830    0.8653    2.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0198   -0.2659    2.8581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1155   -0.8849    3.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3206    1.7019    2.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4573    2.8883    1.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5967    3.8268    1.8800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7140    5.0306    0.9360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3933    5.5363    0.5495 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4827    6.8307   -0.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8661    4.0711   -3.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7021    3.3938   -3.9438 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -0.4620   -4.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1170    0.1275   -6.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8686   -0.0737   -6.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9336    0.4991   -4.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5111    1.6707   -2.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1507    3.6130   -1.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5106    5.1110   -2.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3827    4.9336   -0.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    2.6764   -0.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6764   -0.0857   -1.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2972   -3.4926   -2.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6340   -1.8310   -3.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4614   -1.1258   -2.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5377   -2.2081    0.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5353   -4.4637    3.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7448   -5.6793    2.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3938   -4.3068    2.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3260   -7.4517    1.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3097   -7.5840   -0.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7223   -6.4571   -0.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0993   -5.8867   -1.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8571   -5.2805   -4.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0740   -3.9989   -3.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4708   -3.2020   -5.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1224   -3.7979   -4.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4983   -1.0910   -4.9498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9418   -0.1779   -3.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9447   -1.6164   -3.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3911   -4.3339   -1.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6089   -3.9767    1.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7452   -0.7817    2.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4547   -0.3168    4.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1906   -1.8755    3.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9267   -1.0189    2.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0704    1.4786    3.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4355    4.1998    2.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5434    3.2736    1.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2851    5.8089    1.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3076    4.7589    0.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5060    7.1745   -0.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8602    7.5845    0.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1507    6.8227   -0.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1309    5.0798   -2.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6049    3.8778   -4.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
 11 12  1  0
 43 44  1  0
 42 43  1  0
 33 34  1  0
 36 37  1  0
 40  9  1  0
 23 20  1  0
 37 38  1  0
 20 19  2  0
 19 18  1  0
 42 41  1  0
 27 26  1  0
 26 23  2  0
 27 18  2  0
  8  7  1  0
  9 10  2  0
  7  6  1  0
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  6  5  2  0
 10 11  1  0
 27 28  1  0
 18 17  1  0
 17 30  1  0
 30 29  1  0
 29 28  1  0
  5  4  1  0
 23 24  1  0
  8  9  1  0
 24 25  1  0
  4  3  2  0
 20 21  1  0
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 17 16  1  0
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 16 15  1  0
 46 45  2  0
 15 14  2  0
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 14 13  1  0
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 36 39  1  0
 33 32  2  0
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  3  2  1  0
 34 35  1  0
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 39 40  2  0
 21 22  1  0
 42 84  1  0
 42 85  1  0
  8 54  1  6
 41 82  1  0
 41 83  1  0
 10 55  1  0
 39 81  1  0
 44 86  1  0
 44 87  1  0
 44 88  1  0
 38 78  1  0
 38 79  1  0
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  7 52  1  0
  7 53  1  0
  5 51  1  0
  4 50  1  0
 46 90  1  0
 45 89  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
 33 76  1  0
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 28 68  1  0
 28 69  1  0
 25 64  1  0
 25 65  1  0
 25 66  1  0
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 22 63  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       3.057   0.217  -5.657  0.00  0.00           C+0
HETATM    2  O   UNK     0       3.289   1.560  -5.252  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.390   2.104  -4.377  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.226   1.494  -3.912  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.390   2.167  -3.013  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.703   3.459  -2.573  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.224   4.191  -1.626  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.372   4.521  -0.221  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.521   3.246   0.613  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.638   2.413   0.448  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.757   1.230   1.184  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.908   0.491   1.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.733  -0.758   0.443  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.076  -0.944  -0.774  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.927  -2.235  -1.303  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.156  -2.454  -2.587  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.365  -2.112  -2.509  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.124  -3.119  -1.649  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.080  -3.019  -0.251  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.714  -3.970   0.550  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.632  -3.808   1.912  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.572  -4.614   2.428  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.457  -5.013  -0.016  0.00  0.00           C+0
HETATM   24  O   UNK     0      -3.068  -5.870   0.861  0.00  0.00           O+0
HETATM   25  C   UNK     0      -3.895  -6.886   0.313  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.525  -5.102  -1.408  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.861  -4.168  -2.228  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.032  -4.251  -3.725  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.100  -3.313  -4.502  0.00  0.00           C+0
HETATM   30  N   UNK     0      -0.907  -1.988  -3.891  0.00  0.00           N+0
HETATM   31  C   UNK     0      -2.136  -1.194  -3.921  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.492  -3.325  -0.619  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.178  -3.132   0.581  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.288  -1.853   1.107  0.00  0.00           C+0
HETATM   35  O   UNK     0       3.926  -1.701   2.307  0.00  0.00           O+0
HETATM   36  C   UNK     0       0.783   0.865   2.123  0.00  0.00           C+0
HETATM   37  O   UNK     0       1.020  -0.266   2.858  0.00  0.00           O+0
HETATM   38  C   UNK     0      -0.116  -0.885   3.452  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.321   1.702   2.304  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.457   2.888   1.559  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.597   3.827   1.880  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.714   5.031   0.936  0.00  0.00           C+0
HETATM   43  N   UNK     0      -0.393   5.536   0.550  0.00  0.00           N+0
HETATM   44  C   UNK     0      -0.483   6.831  -0.114  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.866   4.071  -3.053  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.702   3.394  -3.944  0.00  0.00           C+0
HETATM   47  H   UNK     0       3.078  -0.462  -4.799  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.117   0.128  -6.212  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.869  -0.074  -6.330  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.934   0.499  -4.231  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.511   1.671  -2.660  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.151   3.613  -1.514  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.511   5.111  -2.149  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.383   4.934  -0.344  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.424   2.676  -0.256  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.676  -0.086  -1.305  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.297  -3.493  -2.914  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.634  -1.831  -3.353  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.461  -1.126  -2.035  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.538  -2.208   0.230  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.535  -4.464   3.511  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.745  -5.679   2.242  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.394  -4.307   2.012  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.326  -7.452   1.144  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.310  -7.584  -0.295  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.722  -6.457  -0.262  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.099  -5.887  -1.891  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.857  -5.281  -4.059  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.074  -3.999  -3.959  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.471  -3.202  -5.529  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.122  -3.798  -4.616  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.498  -1.091  -4.950  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.942  -0.178  -3.561  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.945  -1.616  -3.315  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.391  -4.334  -1.012  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.609  -3.977   1.110  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.745  -0.782   2.583  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.455  -0.317   4.324  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.191  -1.876   3.800  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.927  -1.019   2.728  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.070   1.479   3.057  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.436   4.200   2.900  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.543   3.274   1.873  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.285   5.809   1.458  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.308   4.759   0.055  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.506   7.175  -0.437  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.860   7.585   0.586  0.00  0.00           H+0
HETATM   88  H   UNK     0      -1.151   6.823  -0.982  0.00  0.00           H+0
HETATM   89  H   UNK     0       2.131   5.080  -2.745  0.00  0.00           H+0
HETATM   90  H   UNK     0       3.605   3.878  -4.309  0.00  0.00           H+0
CONECT    1    2   47   48   49                                             
CONECT    2    1    3                                                       
CONECT    3    4   46    2                                                  
CONECT    4    5    3   50                                                  
CONECT    5    6    4   51                                                  
CONECT    6    7    5   45                                                  
CONECT    7    8    6   52   53                                             
CONECT    8    7   43    9   54                                             
CONECT    9   40   10    8                                                  
CONECT   10    9   11   55                                                  
CONECT   11   12   10   36                                                  
CONECT   12   11   13                                                       
CONECT   13   14   34   12                                                  
CONECT   14   15   13   56                                                  
CONECT   15   16   14   32                                                  
CONECT   16   17   15   57   58                                             
CONECT   17   18   30   16   59                                             
CONECT   18   19   27   17                                                  
CONECT   19   20   18   60                                                  
CONECT   20   23   19   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   61   62   63                                             
CONECT   23   20   26   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24   64   65   66                                             
CONECT   26   27   23   67                                                  
CONECT   27   26   18   28                                                  
CONECT   28   27   29   68   69                                             
CONECT   29   30   28   70   71                                             
CONECT   30   17   29   31                                                  
CONECT   31   30   72   73   74                                             
CONECT   32   33   15   75                                                  
CONECT   33   34   32   76                                                  
CONECT   34   33   13   35                                                  
CONECT   35   34   77                                                       
CONECT   36   37   11   39                                                  
CONECT   37   36   38                                                       
CONECT   38   37   78   79   80                                             
CONECT   39   36   40   81                                                  
CONECT   40    9   41   39                                                  
CONECT   41   42   40   82   83                                             
CONECT   42   43   41   84   85                                             
CONECT   43   44   42    8                                                  
CONECT   44   43   86   87   88                                             
CONECT   45   46    6   89                                                  
CONECT   46    3   45   90                                                  
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    4                                                            
CONECT   51    5                                                            
CONECT   52    7                                                            
CONECT   53    7                                                            
CONECT   54    8                                                            
CONECT   55   10                                                            
CONECT   56   14                                                            
CONECT   57   16                                                            
CONECT   58   16                                                            
CONECT   59   17                                                            
CONECT   60   19                                                            
CONECT   61   22                                                            
CONECT   62   22                                                            
CONECT   63   22                                                            
CONECT   64   25                                                            
CONECT   65   25                                                            
CONECT   66   25                                                            
CONECT   67   26                                                            
CONECT   68   28                                                            
CONECT   69   28                                                            
CONECT   70   29                                                            
CONECT   71   29                                                            
CONECT   72   31                                                            
CONECT   73   31                                                            
CONECT   74   31                                                            
CONECT   75   32                                                            
CONECT   76   33                                                            
CONECT   77   35                                                            
CONECT   78   38                                                            
CONECT   79   38                                                            
CONECT   80   38                                                            
CONECT   81   39                                                            
CONECT   82   41                                                            
CONECT   83   41                                                            
CONECT   84   42                                                            
CONECT   85   42                                                            
CONECT   86   44                                                            
CONECT   87   44                                                            
CONECT   88   44                                                            
CONECT   89   45                                                            
CONECT   90   46                                                            
MASTER        0    0    0    0    0    0    0    0   90    0  190    0
END

RDKit          3D

90 95  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₄₄N₂O₆

Average Mass

624.7780 Da

Monoisotopic Mass

624.31994 Da

IUPAC Name

4-{[(1R)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}-2-{[(1R)-6-methoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}phenol

Traditional Name

4-{[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl}-2-{[(1R)-6-methoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy}phenol

CAS Registry Number

Not Available

SMILES

[H]OC1=C(OC2=C(OC([H])([H])[H])C([H])=C3C(=C2[H])[C@]([H])(N(C([H])([H])[H])C([H])([H])C3([H])[H])C([H])([H])C2=C([H])C([H])=C(OC([H])([H])[H])C([H])=C2[H])C([H])=C(C([H])=C1[H])C([H])([H])[C@@]1([H])N(C([H])([H])[H])C([H])([H])C([H])([H])C2=C1C([H])=C(OC([H])([H])[H])C(OC([H])([H])[H])=C2[H]

InChI Identifier

InChI=1S/C38H44N2O6/c1-39-15-14-27-21-36(44-5)38(23-30(27)31(39)17-24-7-10-28(42-3)11-8-24)46-34-19-25(9-12-33(34)41)18-32-29-22-37(45-6)35(43-4)20-26(29)13-16-40(32)2/h7-12,19-23,31-32,41H,13-18H2,1-6H3/t31-,32-/m1/s1

InChI Key

MIBATSHDJRIUJK-ROJLCIKYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Coffea arabica L.	FooDB	Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Coffea canephora	FooDB	Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Nelumbo nucifera	JEOL database	Yang, J., et al, Magn. Reson. Chem. 42, 994 (2004)
Plumula nelumbinis	-	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzylisoquinolines. These are organic compounds containing an isoquinoline to which a benzyl group is attached.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isoquinolines and derivatives

Sub Class

Benzylisoquinolines

Direct Parent

Benzylisoquinolines

Alternative Parents

Substituents

Benzylisoquinoline
Diaryl ether
Tetrahydroisoquinoline
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Phenol
Monocyclic benzene moiety
Benzenoid
Tertiary aliphatic amine
Tertiary amine
Ether
Azacycle
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
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	5.94	ALOGPS
logP	6.04	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	8.89	ChemAxon
pKa (Strongest Basic)	8.3	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.86 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	181.91 m³·mol⁻¹	ChemAxon
Polarizability	69.05 Å³	ChemAxon
Number of Rings	6	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

140375

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

159654

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Hu L, Wang Y, Shu C, Yu J, Chen Y, Li Y, Tao R, Yang H, Dou L: Pharmacokinetics, bioavailability and metabolism of neferine in rat by LC-MS/MS and LC-HRMS. Biomed Chromatogr. 2021 Jun 14:e5193. doi: 10.1002/bmc.5193. [PubMed:34128252 ]
Yang Y, Yang P, Huang C, Wu Y, Zhou Z, Wang X, Wang S: Inhibitory effect on SARS-CoV-2 infection of neferine by blocking Ca(2+) -dependent membrane fusion. J Med Virol. 2021 Jun 1. doi: 10.1002/jmv.27117. [PubMed:34061377 ]
Zhu JJ, Yu BY, Huang XK, He MZ, Chen BW, Chen TT, Fang HY, Chen SQ, Fu XQ, Li PJ, Lin ZL, Zhu JH: Neferine Protects against Hypoxic-Ischemic Brain Damage in Neonatal Rats by Suppressing NLRP3-Mediated Inflammasome Activation. Oxid Med Cell Longev. 2021 May 8;2021:6654954. doi: 10.1155/2021/6654954. eCollection 2021. [PubMed:34046147 ]
Zhu F, Li X, Tang X, Jiang J, Han Y, Li Y, Ma C, Liu Z, He Y: Neferine promotes the apoptosis of HNSCC through the accumulation of p62/SQSTM1 caused by autophagic flux inhibition. Int J Mol Med. 2021 Jul;48(1). pii: 124. doi: 10.3892/ijmm.2021.4957. Epub 2021 May 13. [PubMed:33982791 ]
Liu CM, Wu Z, Pan B, An L, Zhu C, Zhou J, Jiang Y: The antiandrogenic effect of neferine, liensinine, and isoliensinine by inhibiting 5-alpha-reductase and androgen receptor expression via PI3K/AKT signaling pathway in prostate cancer. Pharmazie. 2021 May 1;76(5):225-231. doi: 10.1691/ph.2021.1301. [PubMed:33964997 ]
Yang, J., et al. (2004). Yang, J., et al, Magn. Reson. Chem. 42, 994 (2004). Mag. Reson. Chem..

Showing NP-Card for neferine (NP0030607)

MOL for NP0030607 (neferine)

3D MOL for NP0030607 (neferine)

3D SDF for NP0030607 (neferine)

3D-SDF for NP0030607 (neferine)

PDB for NP0030607 (neferine)

3D PDB for NP0030607 (neferine)

SMILES for NP0030607 (neferine)

INCHI for NP0030607 (neferine)

Structure for NP0030607 (neferine)

3D Structure for NP0030607 (neferine)