NP-MRD: Showing NP-Card for (-)-Majusimine B (NP0081365)

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Record Information

Version

2.0

Created at

2022-04-29 02:20:09 UTC

Updated at

2022-04-29 02:20:09 UTC

NP-MRD ID

NP0081365

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-Majusimine B

Description

(-)-Majusimine B is found in Delphinium majus.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292204202D          

 58 65  0  0  1  0            999 V2000
    0.6321   -1.7715    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1977   -1.5953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5222   -0.9155    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5362   -1.0228    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3686   -0.6687    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4025    0.1918    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5356    0.6363    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2273    0.1217    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1665   -0.6445    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2867    0.2259    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0077    0.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1409    1.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4267    0.6403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4245    1.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7580    2.2199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2911    1.8759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2892   -1.6420    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9438   -2.1441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3119   -0.8202    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6290   -0.0432    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1168    0.6063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3046    0.4753    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7924    1.1220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0963    1.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8090    2.6623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9125    2.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4163    1.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2318    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7478    0.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5313    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0154    2.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3149    3.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1304    3.8061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6463    3.1623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3468    2.3936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4459    0.0721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9541   -0.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7711   -0.4625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6455   -1.3429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5096   -1.6212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8592    0.0389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4720   -1.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2173   -0.8982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9983   -1.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  3  2  1  6  0  0  0
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9  4  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  6  0  0  0
 11 12  2  0  0  0  0
 10 13  1  6  0  0  0
 13 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
  1 17  1  0  0  0  0
 17 18  1  1  0  0  0
 19  8  1  6  0  0  0
  3 19  1  0  0  0  0
 20 19  1  1  0  0  0
  1 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 23 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 32 37  1  0  0  0  0
 22 38  1  6  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 21 42  1  6  0  0  0
 21 43  1  1  0  0  0
 43 44  2  0  0  0  0
  7 45  1  1  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
  5 49  1  6  0  0  0
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 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 52 57  1  0  0  0  0
  2 58  1  0  0  0  0
M  END

     RDKit          3D

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 47 48  2  0
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 49 50  2  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  2  0
 45 44  1  0
 44 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  2  0
 39 38  1  0
 38  8  1  0
  8  9  1  0
  9 10  1  0
  8  3  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  3  2  1  0
  2  1  2  3
 37 32  1  6
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
 32 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 22 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 17 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  2  0
 56 57  1  0
  8 55  1  0
 31 26  1  0
  9 11  1  0
 13 12  1  0
 38 37  1  0
 54 49  1  0
  2 44  1  0
 58101  1  0
 58102  1  0
 58103  1  0
 11 67  1  1
 12 68  1  6
 56100  1  6
 55 99  1  1
 45 93  1  6
 50 94  1  0
 51 95  1  0
 52 96  1  0
 53 97  1  0
 54 98  1  0
 44 92  1  6
 39 88  1  1
 42 89  1  0
 42 90  1  0
 42 91  1  0
 38 87  1  1
  9 65  1  1
 10 66  1  0
  3 61  1  6
  6 62  1  0
  6 63  1  0
  6 64  1  0
  1 59  1  0
  1 60  1  0
 32 83  1  6
 35 84  1  0
 35 85  1  0
 35 86  1  0
 22 77  1  6
 27 78  1  0
 28 79  1  0
 29 80  1  0
 30 81  1  0
 31 82  1  0
 17 73  1  1
 20 74  1  0
 20 75  1  0
 20 76  1  0
 14 69  1  0
 14 70  1  0
 14 71  1  0
 15 72  1  0
M  END


  Mrv1652304292204202D          

 58 65  0  0  1  0            999 V2000
    0.6321   -1.7715    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1977   -1.5953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5222   -0.9155    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5362   -1.0228    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3686   -0.6687    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4025    0.1918    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5356    0.6363    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2273    0.1217    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1665   -0.6445    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2867    0.2259    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0077    0.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1409    1.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4267    0.6403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4245    1.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7580    2.2199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2911    1.8759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2892   -1.6420    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9438   -2.1441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9754   -0.3233    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4816   -1.0331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3119   -0.8202    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6290   -0.0432    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1168    0.6063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3046    0.4753    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7924    1.1220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0963    1.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8090    2.6623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9125    2.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4163    1.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2318    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7478    0.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5313    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0154    2.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3149    3.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1304    3.8061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6463    3.1623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3468    2.3936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4459    0.0721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9541   -0.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7711   -0.4625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6455   -1.3429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5096   -1.6212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0786   -1.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1981   -1.9412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4862    1.4599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1748    1.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1254    2.7379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9126    1.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0476   -1.1373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7929   -0.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8592    0.0389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4720   -1.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4057   -2.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0848   -2.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8300   -2.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8963   -1.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2173   -0.8982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9983   -1.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  3  2  1  6  0  0  0
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9  4  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  6  0  0  0
 11 12  2  0  0  0  0
 10 13  1  6  0  0  0
 13 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
  1 17  1  0  0  0  0
 17 18  1  1  0  0  0
 19  8  1  6  0  0  0
  3 19  1  0  0  0  0
 20 19  1  1  0  0  0
  1 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 23 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 32 37  1  0  0  0  0
 22 38  1  6  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 21 42  1  6  0  0  0
 21 43  1  1  0  0  0
 43 44  2  0  0  0  0
  7 45  1  1  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
  5 49  1  6  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 52 57  1  0  0  0  0
  2 58  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0081365

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN1[C@@H]2[C@H]3[C@@]4([C@H]1[C@H]1[C@H](OC(=O)C5=CC=CC=C5)[C@H]5[C@@H](OC(C)=O)[C@@H]4[C@]1([C@@H]2O)[C@@H](OC(C)=O)C5=C)[C@H](OC(C)=O)[C@@H](OC(=O)C1=CC=CC=C1)[C@H](OC(C)=O)[C@@]3(C)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C43H45NO14/c1-19-26-29(57-39(51)24-14-10-8-11-15-24)27-34-43-32(28(44(34)7)35(50)42(27,36(19)54-21(3)47)33(43)30(26)53-20(2)46)41(6,18-45)37(55-22(4)48)31(38(43)56-23(5)49)58-40(52)25-16-12-9-13-17-25/h8-18,26-38,50H,1H2,2-7H3/t26-,27+,28+,29+,30+,31-,32+,33?,34+,35+,36-,37-,38+,41-,42+,43+/m0/s1

> <INCHI_KEY>
LVPVDAUVYZESNO-VJYUPHIQSA-N

> <FORMULA>
C43H45NO14

> <MOLECULAR_WEIGHT>
799.826

> <EXACT_MASS>
799.284005133

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
78.90628919012494

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,3R,4S,5R,6R,7S,8S,9R,11R,12S,13S,14R,16S,17S,18S)-4,6,16,18-tetrakis(acetyloxy)-13-(benzoyloxy)-7-formyl-17-hydroxy-7,10-dimethyl-15-methylidene-10-azahexacyclo[7.7.1.1^{2,14}.0^{1,12}.0^{3,8}.0^{3,11}]octadecan-5-yl benzoate

> <ALOGPS_LOGP>
3.11

> <JCHEM_LOGP>
1.795715133333333

> <ALOGPS_LOGS>
-4.23

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.003021538891513

> <JCHEM_PKA_STRONGEST_BASIC>
9.6682384830726

> <JCHEM_POLAR_SURFACE_AREA>
198.33999999999997

> <JCHEM_REFRACTIVITY>
196.97099999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,3R,4S,5R,6R,7S,8S,9R,11R,12S,13S,14R,16S,17S,18S)-4,6,16,18-tetrakis(acetyloxy)-13-(benzoyloxy)-7-formyl-17-hydroxy-7,10-dimethyl-15-methylidene-10-azahexacyclo[7.7.1.1^{2,14}.0^{1,12}.0^{3,8}.0^{3,11}]octadecan-5-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0       1.180  -3.307   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       2.236  -2.978   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       0.975  -1.709   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.001  -1.909   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.555  -1.248   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.618   0.358   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.000   1.188   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.424   0.227   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.311  -1.203   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.535   0.422   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.881   1.456   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.130   2.976   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.797   1.195   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.792   2.735   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.415   4.144   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.543   3.502   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.540  -3.065   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.762  -4.002   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.821  -0.603   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.766  -1.929   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.316  -1.531   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.907  -0.081   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.951   1.132   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.435   0.887   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.479   2.094   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.046   3.526   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.510   4.970   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       3.570   3.751   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       4.510   2.567   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       6.033   2.800   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       6.996   1.598   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       6.592   4.235   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.629   5.437   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.188   6.871   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.710   7.105   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.673   5.903   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.114   4.468   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       6.432   0.135   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       7.381  -1.079   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       8.906  -0.863   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       6.805  -2.507   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.685  -3.026   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.747  -2.100   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       5.970  -3.624   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -0.908   2.725   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -2.193   3.573   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -2.101   5.111   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -3.570   2.885   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -3.822  -2.123   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -5.213  -1.462   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -5.337   0.073   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -6.481  -2.337   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -6.357  -3.872   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -7.625  -4.747   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -9.016  -4.086   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -9.140  -2.551   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -7.872  -1.677   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       3.730  -3.349   0.000  0.00  0.00           C+0
CONECT    1    2   17   20                                                  
CONECT    2    1    3   58                                                  
CONECT    3    2    4   19                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6   49                                                  
CONECT    6    5    7   11                                                  
CONECT    7    6    8   45                                                  
CONECT    8    7    9   19                                                  
CONECT    9    8    4   10   17                                             
CONECT   10    9   11   13                                                  
CONECT   11   10    6   12                                                  
CONECT   12   11                                                            
CONECT   13   10   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17    9    1   18                                                  
CONECT   18   17                                                            
CONECT   19    8    3   20   24                                             
CONECT   20   19    1   21                                                  
CONECT   21   20   22   42   43                                             
CONECT   22   21   23   38                                                  
CONECT   23   22   24   29                                                  
CONECT   24   23   19   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   23   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   32                                                       
CONECT   38   22   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   21                                                            
CONECT   43   21   44                                                       
CONECT   44   43                                                            
CONECT   45    7   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49    5   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   57                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   52                                                       
CONECT   58    2                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  130    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₃H₄₅NO₁₄

Average Mass

799.8260 Da

Monoisotopic Mass

799.28401 Da

IUPAC Name

(1S,2S,3R,4S,5R,6R,7S,8S,9R,11R,12S,13S,14R,16S,17S,18S)-4,6,16,18-tetrakis(acetyloxy)-13-(benzoyloxy)-7-formyl-17-hydroxy-7,10-dimethyl-15-methylidene-10-azahexacyclo[7.7.1.1^{2,14}.0^{1,12}.0^{3,8}.0^{3,11}]octadecan-5-yl benzoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CN1[C@@H]2[C@H]3[C@@]4([C@H]1[C@H]1[C@H](OC(=O)C5=CC=CC=C5)[C@H]5[C@@H](OC(C)=O)[C@@H]4[C@]1([C@@H]2O)[C@@H](OC(C)=O)C5=C)[C@H](OC(C)=O)[C@@H](OC(=O)C1=CC=CC=C1)[C@H](OC(C)=O)[C@@]3(C)C=O

InChI Identifier

InChI=1S/C43H45NO14/c1-19-26-29(57-39(51)24-14-10-8-11-15-24)27-34-43-32(28(44(34)7)35(50)42(27,36(19)54-21(3)47)33(43)30(26)53-20(2)46)41(6,18-45)37(55-22(4)48)31(38(43)56-23(5)49)58-40(52)25-16-12-9-13-17-25/h8-18,26-38,50H,1H2,2-7H3/t26-,27+,28+,29+,30+,31-,32+,33?,34+,35+,36-,37-,38+,41-,42+,43+/m0/s1

InChI Key

LVPVDAUVYZESNO-VJYUPHIQSA-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
Delphinium majus	Plant	KNApSAcK

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	3.11	ALOGPS
logP	1.8	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	14	ChemAxon
pKa (Strongest Basic)	9.67	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	198.34 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	196.97 m³·mol⁻¹	ChemAxon
Polarizability	78.91 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Not Available

Showing NP-Card for (-)-Majusimine B (NP0081365)

MOL for NP0081365 ((-)-Majusimine B)

3D MOL for NP0081365 ((-)-Majusimine B)

3D SDF for NP0081365 ((-)-Majusimine B)

3D-SDF for NP0081365 ((-)-Majusimine B)

PDB for NP0081365 ((-)-Majusimine B)

3D PDB for NP0081365 ((-)-Majusimine B)

SMILES for NP0081365 ((-)-Majusimine B)

INCHI for NP0081365 ((-)-Majusimine B)

Structure for NP0081365 ((-)-Majusimine B)

3D Structure for NP0081365 ((-)-Majusimine B)