NP-MRD: Showing NP-Card for mbandakamine A (NP0042250)

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Record Information

Version

2.0

Created at

2021-06-20 23:57:29 UTC

Updated at

2021-06-30 00:17:14 UTC

NP-MRD ID

NP0042250

Secondary Accession Numbers

None

Natural Product Identification

Common Name

mbandakamine A

Provided By

JEOL Database JEOL Logo

Description

Mbandakamine A belongs to the class of organic compounds known as naphthylisoquinolines. These are polycyclic aromatic compounds containing a naphthalene moiety linked to an isoquinoline through a CC or CN single bond. mbandakamine A is found in Ancistrocladus Species. mbandakamine A was first documented in 2013 (PMID: 23672531). Based on a literature review a small amount of articles have been published on Mbandakamine A (PMID: 31285489) (PMID: 29560715).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101573D          

110117  0  0  0  0            999 V2000
   -2.4107   -6.1478    2.6959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2265   -5.0034    2.4780 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1960   -3.1370   -0.2789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7985   -1.8176    0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

110117  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306212101573D          

110117  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0042250

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(OC([H])([H])[H])=C2C(=C1C1=C([H])C([H])=C(OC([H])([H])[H])C3=C(O[H])C([H])=C(C(C4=C(O[H])C5=C(C([H])=C(C([H])=C5OC([H])([H])[H])C([H])([H])[H])C(=C4[H])C4=C5C(=C(OC([H])([H])[H])C([H])=C4O[H])[C@]([H])(N([H])[C@]([H])(C([H])([H])[H])C5([H])[H])C([H])([H])[H])=C13)C([H])([H])[H])C([H])([H])[C@]([H])(N([H])[C@]2([H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C48H52N2O8/c1-21-13-28-29(44-31-17-24(4)50-26(6)42(31)39(58-10)20-35(44)53)18-32(48(54)45(28)37(14-21)56-8)40-22(2)15-33(51)47-36(55-7)12-11-27(46(40)47)43-30-16-23(3)49-25(5)41(30)38(57-9)19-34(43)52/h11-15,18-20,23-26,49-54H,16-17H2,1-10H3/t23-,24-,25-,26-/m1/s1

> <INCHI_KEY>
BLJJDDGPLGZUPD-VEYUFSJPSA-N

> <FORMULA>
C48H52N2O8

> <MOLECULAR_WEIGHT>
784.95

> <EXACT_MASS>
784.372366642

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
87.00841089472308

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4',8-bis[(1R,3R)-6-hydroxy-8-methoxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-5-yl]-5,8'-dimethoxy-2,6'-dimethyl-[1,2'-binaphthalene]-1',4-diol

> <ALOGPS_LOGP>
6.12

> <JCHEM_LOGP>
7.618780883327491

> <ALOGPS_LOGS>
-5.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
9.100611806763926

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.034342805369594

> <JCHEM_PKA_STRONGEST_BASIC>
8.786635550384307

> <JCHEM_POLAR_SURFACE_AREA>
141.9

> <JCHEM_REFRACTIVITY>
229.01620000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.24e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4',8-bis[(1R,3R)-6-hydroxy-8-methoxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-5-yl]-5,8'-dimethoxy-2,6'-dimethyl-[1,2'-binaphthalene]-1',4-diol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

110117  0  0  0  0  0  0  0  0999 V2000
   -2.4107   -6.1478    2.6959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2265   -5.0034    2.4780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7098   -3.9914    1.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4696   -4.0441    1.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0243   -2.9701    0.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1960   -3.1370   -0.2789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7985   -1.8176    0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3446   -0.7166   -0.7660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6887    0.3821   -0.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3940    1.5450   -0.9012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1388    2.7490   -0.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7967    3.4867    0.5766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2353    3.0670    0.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3914    4.6428    1.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8993    5.1146    1.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1350    6.2841    1.7523 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8765    4.4582    0.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1897    5.0120    0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4466    6.2127    0.7381 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6892    6.8596    0.4785 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1514    4.3660   -0.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8451    3.1563   -1.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5742    2.5558   -1.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4966    1.2142   -1.7333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2984    1.0866   -3.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6264   -1.2862   -3.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8877   -1.2144   -1.6439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8127    0.0426   -0.9930 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6067   -1.1539    1.1413 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.9920   -2.3494    0.5594 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2879   -2.4638   -0.8806 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7498   -2.8480   -1.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5184    3.2155   -0.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7654    1.5756   -2.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5376    2.7633   -2.9274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3466    0.4603   -2.9275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6561    0.4377   -4.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3924    1.5735   -5.0581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6558    1.3012   -6.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2704   -0.6623   -4.9247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5523   -1.8000   -4.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2345   -2.9800   -4.8038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2460   -1.8011   -2.8132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6401   -0.6980   -2.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0688   -1.7642    0.7584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5232   -2.8479    1.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8713   -2.7810    2.2690 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7083   -2.5161    3.7723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8083   -1.8090    1.6725 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1727   -0.5005    1.4908 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2199    0.4924    0.9861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0038   -0.5953    0.5012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4796   -5.8791    3.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9620   -6.8303    3.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2129   -6.6750    1.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8176   -4.9067    1.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6767   -2.2868   -0.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4673    0.3558    0.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8423    3.8875    1.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6946    2.7842   -0.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0564    6.5417    1.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5261    6.2732    0.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8119    7.0701   -0.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6802    7.8180    1.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1510    4.7585   -0.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6203    2.6485   -1.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4782    2.7763   -3.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2168   -0.2009   -4.8383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4583   -3.9725   -4.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7202   -2.9601   -3.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9389   -2.3337   -4.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6919   -1.1750    0.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8201   -2.0352    3.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2981   -1.1563    2.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6669   -3.2951   -1.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4440   -2.0311   -0.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0412   -3.7195   -0.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8991   -3.1127   -2.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9577    2.6713   -3.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1097    0.5326   -6.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3349    1.0155   -7.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1506    2.2256   -6.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5473   -0.6279   -5.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8996   -3.9140   -4.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3187   -2.8925   -4.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014   -3.0469   -5.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4885   -2.6979   -2.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3658   -3.7547    2.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1845   -3.3415    4.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6849   -2.4178    4.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1319   -1.6071    3.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0844   -2.1701    0.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8076   -0.1234    2.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6424    0.1820    0.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0442    0.5888    1.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7764    1.4852    0.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3919   -0.7036   -0.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4523    0.3477    0.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0
 24 32  2  0
 50  8  1  0
 31 28  2  0
 53 54  1  0
 28 27  1  0
  8  9  2  0
 27 25  2  0
 24 25  1  0
 31 32  1  0
 58 56  1  0
  9 10  1  0
 56 55  1  0
 10 40  2  0
 40 42  1  0
 51 52  1  0
 31 37  1  0
 32 33  1  0
 33 34  1  0
 34 36  1  0
 36 37  1  0
 10 11  1  0
 25 26  1  0
 55 53  1  0
 28 29  1  0
 52  3  2  0
 29 30  1  0
 12 14  2  0
 37 38  1  0
 53 52  1  0
 34 35  1  0
 15 14  1  0
 18 19  1  0
 15 17  2  0
 15 16  1  0
 39 11  2  0
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 12 13  1  0
 50 42  2  0
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 39 17  1  0
  4  5  2  0
 17 18  1  0
 56 57  1  0
 50 49  1  0
 42 43  1  0
 43 46  2  0
 46 47  1  0
 47 49  2  0
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  5  7  1  0
 43 44  1  0
 21 22  1  0
 47 48  1  0
  8  7  1  0
  7 51  2  0
 44 45  1  0
 22 23  2  0
  5  6  1  0
 23 39  1  0
  3  2  1  0
 51 58  1  0
  2  1  1  0
 58109  1  0
 58110  1  0
 56105  1  1
 55104  1  0
 53100  1  1
 57106  1  0
 57107  1  0
 57108  1  0
 54101  1  0
 54102  1  0
 54103  1  0
  4 62  1  0
  9 64  1  0
 14 68  1  0
 21 73  1  0
 22 74  1  0
 27 76  1  0
 33 80  1  0
 33 81  1  0
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 26 75  1  0
 30 77  1  0
 30 78  1  0
 30 79  1  0
 38 88  1  0
 38 89  1  0
 38 90  1  0
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 35 84  1  0
 35 85  1  0
 16 69  1  0
 20 70  1  0
 20 71  1  0
 20 72  1  0
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 13 66  1  0
 13 67  1  0
 46 95  1  0
 49 99  1  0
 41 91  1  0
 48 96  1  0
 48 97  1  0
 48 98  1  0
 45 92  1  0
 45 93  1  0
 45 94  1  0
  6 63  1  0
  1 59  1  0
  1 60  1  0
  1 61  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.411  -6.148   2.696  0.00  0.00           C+0
HETATM    2  O   UNK     0      -3.227  -5.003   2.478  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.710  -3.991   1.710  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.470  -4.044   1.079  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.024  -2.970   0.312  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.196  -3.137  -0.279  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.799  -1.818   0.121  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.345  -0.717  -0.766  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.689   0.382  -0.177  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.394   1.545  -0.901  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.139   2.749  -0.209  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.797   3.487   0.577  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.235   3.067   0.759  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.391   4.643   1.226  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.899   5.115   1.067  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.135   6.284   1.752  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.877   4.458   0.274  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.190   5.012   0.104  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.447   6.213   0.738  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.689   6.860   0.479  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.151   4.366  -0.658  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.845   3.156  -1.245  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.574   2.556  -1.104  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.497   1.214  -1.733  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.298   1.087  -3.123  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.011   2.170  -3.916  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.366  -0.141  -3.766  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.626  -1.286  -3.022  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.690  -2.499  -3.662  0.00  0.00           O+0
HETATM   30  C   UNK     0       1.375  -2.947  -4.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.888  -1.214  -1.644  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.813   0.043  -0.993  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.029   0.122   0.509  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.607  -1.154   1.141  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.368  -1.154   2.652  0.00  0.00           C+0
HETATM   36  N   UNK     0       2.992  -2.349   0.559  0.00  0.00           N+0
HETATM   37  C   UNK     0       3.288  -2.464  -0.881  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.750  -2.848  -1.147  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.518   3.216  -0.364  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.765   1.576  -2.256  0.00  0.00           C+0
HETATM   41  O   UNK     0      -0.538   2.763  -2.927  0.00  0.00           O+0
HETATM   42  C   UNK     0      -1.347   0.460  -2.928  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.656   0.438  -4.318  0.00  0.00           C+0
HETATM   44  O   UNK     0      -1.392   1.573  -5.058  0.00  0.00           O+0
HETATM   45  C   UNK     0      -0.656   1.301  -6.253  0.00  0.00           C+0
HETATM   46  C   UNK     0      -2.270  -0.662  -4.925  0.00  0.00           C+0
HETATM   47  C   UNK     0      -2.552  -1.800  -4.178  0.00  0.00           C+0
HETATM   48  C   UNK     0      -3.235  -2.980  -4.804  0.00  0.00           C+0
HETATM   49  C   UNK     0      -2.246  -1.801  -2.813  0.00  0.00           C+0
HETATM   50  C   UNK     0      -1.640  -0.698  -2.161  0.00  0.00           C+0
HETATM   51  C   UNK     0      -3.069  -1.764   0.758  0.00  0.00           C+0
HETATM   52  C   UNK     0      -3.523  -2.848   1.558  0.00  0.00           C+0
HETATM   53  C   UNK     0      -4.871  -2.781   2.269  0.00  0.00           C+0
HETATM   54  C   UNK     0      -4.708  -2.516   3.772  0.00  0.00           C+0
HETATM   55  N   UNK     0      -5.808  -1.809   1.673  0.00  0.00           N+0
HETATM   56  C   UNK     0      -5.173  -0.500   1.491  0.00  0.00           C+0
HETATM   57  C   UNK     0      -6.220   0.492   0.986  0.00  0.00           C+0
HETATM   58  C   UNK     0      -4.004  -0.595   0.501  0.00  0.00           C+0
HETATM   59  H   UNK     0      -1.480  -5.879   3.206  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.962  -6.830   3.350  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.213  -6.675   1.757  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.818  -4.907   1.160  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.677  -2.287  -0.233  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.467   0.356   0.890  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.842   3.888   1.158  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.695   2.784  -0.193  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.296   2.236   1.468  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.085   5.207   1.845  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.056   6.542   1.561  0.00  0.00           H+0
HETATM   70  H   UNK     0       5.526   6.273   0.871  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.812   7.070  -0.589  0.00  0.00           H+0
HETATM   72  H   UNK     0       4.680   7.818   1.006  0.00  0.00           H+0
HETATM   73  H   UNK     0       5.151   4.758  -0.803  0.00  0.00           H+0
HETATM   74  H   UNK     0       4.620   2.648  -1.821  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.478   2.776  -3.360  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.217  -0.201  -4.838  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.458  -3.973  -4.373  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.720  -2.960  -3.122  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.939  -2.334  -4.795  0.00  0.00           H+0
HETATM   80  H   UNK     0       3.712   0.945   0.746  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.061   0.349   0.970  0.00  0.00           H+0
HETATM   82  H   UNK     0       4.692  -1.175   0.986  0.00  0.00           H+0
HETATM   83  H   UNK     0       3.820  -2.035   3.121  0.00  0.00           H+0
HETATM   84  H   UNK     0       2.298  -1.156   2.891  0.00  0.00           H+0
HETATM   85  H   UNK     0       3.814  -0.266   3.113  0.00  0.00           H+0
HETATM   86  H   UNK     0       3.340  -3.184   1.031  0.00  0.00           H+0
HETATM   87  H   UNK     0       2.667  -3.295  -1.235  0.00  0.00           H+0
HETATM   88  H   UNK     0       5.444  -2.031  -0.923  0.00  0.00           H+0
HETATM   89  H   UNK     0       5.041  -3.720  -0.551  0.00  0.00           H+0
HETATM   90  H   UNK     0       4.899  -3.113  -2.200  0.00  0.00           H+0
HETATM   91  H   UNK     0      -0.958   2.671  -3.806  0.00  0.00           H+0
HETATM   92  H   UNK     0       0.110   0.533  -6.101  0.00  0.00           H+0
HETATM   93  H   UNK     0      -1.335   1.016  -7.062  0.00  0.00           H+0
HETATM   94  H   UNK     0      -0.151   2.226  -6.549  0.00  0.00           H+0
HETATM   95  H   UNK     0      -2.547  -0.628  -5.974  0.00  0.00           H+0
HETATM   96  H   UNK     0      -2.900  -3.914  -4.340  0.00  0.00           H+0
HETATM   97  H   UNK     0      -4.319  -2.893  -4.684  0.00  0.00           H+0
HETATM   98  H   UNK     0      -3.001  -3.047  -5.872  0.00  0.00           H+0
HETATM   99  H   UNK     0      -2.489  -2.698  -2.243  0.00  0.00           H+0
HETATM  100  H   UNK     0      -5.366  -3.755   2.158  0.00  0.00           H+0
HETATM  101  H   UNK     0      -4.184  -3.341   4.266  0.00  0.00           H+0
HETATM  102  H   UNK     0      -5.685  -2.418   4.260  0.00  0.00           H+0
HETATM  103  H   UNK     0      -4.132  -1.607   3.975  0.00  0.00           H+0
HETATM  104  H   UNK     0      -6.084  -2.170   0.759  0.00  0.00           H+0
HETATM  105  H   UNK     0      -4.808  -0.123   2.454  0.00  0.00           H+0
HETATM  106  H   UNK     0      -6.642   0.182   0.024  0.00  0.00           H+0
HETATM  107  H   UNK     0      -7.044   0.589   1.702  0.00  0.00           H+0
HETATM  108  H   UNK     0      -5.776   1.485   0.854  0.00  0.00           H+0
HETATM  109  H   UNK     0      -4.392  -0.704  -0.520  0.00  0.00           H+0
HETATM  110  H   UNK     0      -3.452   0.348   0.551  0.00  0.00           H+0
CONECT    1    2   59   60   61                                             
CONECT    2    3    1                                                       
CONECT    3   52    4    2                                                  
CONECT    4    3    5   62                                                  
CONECT    5    4    7    6                                                  
CONECT    6    5   63                                                       
CONECT    7    5    8   51                                                  
CONECT    8   50    9    7                                                  
CONECT    9    8   10   64                                                  
CONECT   10    9   40   11                                                  
CONECT   11   10   39   12                                                  
CONECT   12   14   11   13                                                  
CONECT   13   12   65   66   67                                             
CONECT   14   12   15   68                                                  
CONECT   15   14   17   16                                                  
CONECT   16   15   69                                                       
CONECT   17   15   39   18                                                  
CONECT   18   19   17   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19   70   71   72                                             
CONECT   21   18   22   73                                                  
CONECT   22   21   23   74                                                  
CONECT   23   24   22   39                                                  
CONECT   24   23   32   25                                                  
CONECT   25   27   24   26                                                  
CONECT   26   25   75                                                       
CONECT   27   28   25   76                                                  
CONECT   28   31   27   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29   77   78   79                                             
CONECT   31   28   32   37                                                  
CONECT   32   24   31   33                                                  
CONECT   33   32   34   80   81                                             
CONECT   34   33   36   35   82                                             
CONECT   35   34   83   84   85                                             
CONECT   36   34   37   86                                                  
CONECT   37   31   36   38   87                                             
CONECT   38   37   88   89   90                                             
CONECT   39   11   17   23                                                  
CONECT   40   10   42   41                                                  
CONECT   41   40   91                                                       
CONECT   42   40   50   43                                                  
CONECT   43   42   46   44                                                  
CONECT   44   43   45                                                       
CONECT   45   44   92   93   94                                             
CONECT   46   43   47   95                                                  
CONECT   47   46   49   48                                                  
CONECT   48   47   96   97   98                                             
CONECT   49   50   47   99                                                  
CONECT   50    8   42   49                                                  
CONECT   51   52    7   58                                                  
CONECT   52   51    3   53                                                  
CONECT   53   54   55   52  100                                             
CONECT   54   53  101  102  103                                             
CONECT   55   56   53  104                                                  
CONECT   56   58   55   57  105                                             
CONECT   57   56  106  107  108                                             
CONECT   58   56   51  109  110                                             
CONECT   59    1                                                            
CONECT   60    1                                                            
CONECT   61    1                                                            
CONECT   62    4                                                            
CONECT   63    6                                                            
CONECT   64    9                                                            
CONECT   65   13                                                            
CONECT   66   13                                                            
CONECT   67   13                                                            
CONECT   68   14                                                            
CONECT   69   16                                                            
CONECT   70   20                                                            
CONECT   71   20                                                            
CONECT   72   20                                                            
CONECT   73   21                                                            
CONECT   74   22                                                            
CONECT   75   26                                                            
CONECT   76   27                                                            
CONECT   77   30                                                            
CONECT   78   30                                                            
CONECT   79   30                                                            
CONECT   80   33                                                            
CONECT   81   33                                                            
CONECT   82   34                                                            
CONECT   83   35                                                            
CONECT   84   35                                                            
CONECT   85   35                                                            
CONECT   86   36                                                            
CONECT   87   37                                                            
CONECT   88   38                                                            
CONECT   89   38                                                            
CONECT   90   38                                                            
CONECT   91   41                                                            
CONECT   92   45                                                            
CONECT   93   45                                                            
CONECT   94   45                                                            
CONECT   95   46                                                            
CONECT   96   48                                                            
CONECT   97   48                                                            
CONECT   98   48                                                            
CONECT   99   49                                                            
CONECT  100   53                                                            
CONECT  101   54                                                            
CONECT  102   54                                                            
CONECT  103   54                                                            
CONECT  104   55                                                            
CONECT  105   56                                                            
CONECT  106   57                                                            
CONECT  107   57                                                            
CONECT  108   57                                                            
CONECT  109   58                                                            
CONECT  110   58                                                            
MASTER        0    0    0    0    0    0    0    0  110    0  234    0
END

RDKit          3D

110117  0  0  0  0  0  0  0  0999 V2000
   -2.4107   -6.1478    2.6959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2265   -5.0034    2.4780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7098   -3.9914    1.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4696   -4.0441    1.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0243   -2.9701    0.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₈H₅₂N₂O₈

Average Mass

784.9500 Da

Monoisotopic Mass

784.37237 Da

IUPAC Name

4',8-bis[(1R,3R)-6-hydroxy-8-methoxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-5-yl]-5,8'-dimethoxy-2,6'-dimethyl-[1,2'-binaphthalene]-1',4-diol

Traditional Name

4',8-bis[(1R,3R)-6-hydroxy-8-methoxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-5-yl]-5,8'-dimethoxy-2,6'-dimethyl-[1,2'-binaphthalene]-1',4-diol

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C(OC([H])([H])[H])=C2C(=C1C1=C([H])C([H])=C(OC([H])([H])[H])C3=C(O[H])C([H])=C(C(C4=C([H])C(=C5C([H])=C(C([H])=C(OC([H])([H])[H])C5=C4O[H])C([H])([H])[H])C4=C(O[H])C([H])=C(OC([H])([H])[H])C5=C4C([H])([H])[C@]([H])(N([H])[C@]5([H])C([H])([H])[H])C([H])([H])[H])=C13)C([H])([H])[H])C([H])([H])[C@]([H])(N([H])[C@]2([H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C48H52N2O8/c1-21-13-28-29(44-31-17-24(4)50-26(6)42(31)39(58-10)20-35(44)53)18-32(48(54)45(28)37(14-21)56-8)40-22(2)15-33(51)47-36(55-7)12-11-27(46(40)47)43-30-16-23(3)49-25(5)41(30)38(57-9)19-34(43)52/h11-15,18-20,23-26,49-54H,16-17H2,1-10H3/t23-,24-,25-,26-/m1/s1

InChI Key

BLJJDDGPLGZUPD-VEYUFSJPSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, 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
Ancistrocladus Species	JEOL database	Bringmann, G., et al, Org. Lett. 15, 2590 (2013)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthylisoquinolines. These are polycyclic aromatic compounds containing a naphthalene moiety linked to an isoquinoline through a CC or CN single bond.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isoquinolines and derivatives

Sub Class

Naphthylisoquinolines

Direct Parent

Naphthylisoquinolines

Alternative Parents

Substituents

Naphthylisoquinoline
1-naphthol
Naphthalene
Tetrahydroisoquinoline
Anisole
Phenol ether
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Aralkylamine
Benzenoid
Azacycle
Ether
Secondary aliphatic amine
Secondary amine
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxygen compound
Amine
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	6.12	ALOGPS
logP	7.62	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	8.03	ChemAxon
pKa (Strongest Basic)	8.79	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	141.9 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	229.02 m³·mol⁻¹	ChemAxon
Polarizability	87.01 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	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

28602835

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71723153

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Tshitenge DT, Bruhn T, Feineis D, Mudogo V, Kaiser M, Brun R, Bringmann G: An Unusually Broad Series of Seven Cyclombandakamines, Bridged Dimeric Naphthylisoquinoline Alkaloids from the Congolese Liana Ancistrocladus ealaensis. Sci Rep. 2019 Jul 8;9(1):9812. doi: 10.1038/s41598-019-46336-z. [PubMed:31285489 ]
Tshitenge DT, Feineis D, Mudogo V, Kaiser M, Brun R, Seo EJ, Efferth T, Bringmann G: Mbandakamine-Type Naphthylisoquinoline Dimers and Related Alkaloids from the Central African Liana Ancistrocladus ealaensis with Antiparasitic and Antileukemic Activities. J Nat Prod. 2018 Apr 27;81(4):918-933. doi: 10.1021/acs.jnatprod.7b01041. Epub 2018 Mar 21. [PubMed:29560715 ]
Bringmann G, Lombe BK, Steinert C, Ioset KN, Brun R, Turini F, Heubl G, Mudogo V: Mbandakamines A and B, unsymmetrically coupled dimeric naphthylisoquinoline alkaloids, from a Congolese Ancistrocladus species. Org Lett. 2013 Jun 7;15(11):2590-3. doi: 10.1021/ol4005883. Epub 2013 May 13. [PubMed:23672531 ]
Bringmann, G., et al. (2013). Bringmann, G., et al, Org. Lett. 15, 2590 (2013). Org. Lett..

Showing NP-Card for mbandakamine A (NP0042250)

MOL for NP0042250 (mbandakamine A)

3D MOL for NP0042250 (mbandakamine A)

3D SDF for NP0042250 (mbandakamine A)

3D-SDF for NP0042250 (mbandakamine A)

PDB for NP0042250 (mbandakamine A)

3D PDB for NP0042250 (mbandakamine A)

SMILES for NP0042250 (mbandakamine A)

INCHI for NP0042250 (mbandakamine A)

Structure for NP0042250 (mbandakamine A)

3D Structure for NP0042250 (mbandakamine A)